# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _audit_creation_method 'form.cif (version 2.0)' _journal_coden_Cambridge 182 _publ_contact_author_name 'Prof. Dr. Hansjoerg Gruetzmacher' _publ_contact_author_address ; Department of Chemistry and Applied Biosciences (D-CHAB) ETH Hoenggerberg Wolgang-Pauli Str. CH-8093 Zuerich Switzerland ; _publ_contact_author_email gruetzmacher@inorg.chem.ethz.ch _publ_contact_author_fax '(+41) 1 6331032' _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal 'Chemical Communications' _publ_section_title ; Amine Olefine Rhodium(I) Complexes: pKa and NH Bond ; loop_ _publ_author_name _publ_author_address 'Torsten Buettner' ; Department of Chemistry and Applied Biosciences (D-CHAB) ETH Hoenggerberg Wolfgang-Pauli Str. CH-8093 Zuerich Switzerland ; 'Frank Breher' ; Department of Chemistry and Applied Biosciences (D-CHAB) ETH Hoenggerberg Wolfgang-Pauli Str. CH-8093 Zuerich Switzerland ; 'Hansjoerg Gruetzmacher' ; Department of Chemistry and Applied Biosciences (D-CHAB) ETH Hoenggerberg Wolfgang-Pauli Str. CH-8093 Zuerich Switzerland ; #============================================================================== #============================================================================== data_Rh_Amine _database_code_depnum_ccdc_archive 'CCDC 244149' #============================================================================== # CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C47 H37.50 F3 N2.50 O3 Rh S' _chemical_formula_sum 'C47 H37.50 F3 N2.50 O3 Rh S' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 877.27 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.4185(10) _cell_length_b 16.5711(8) _cell_length_c 22.8224(11) _cell_angle_alpha 90.00 _cell_angle_beta 109.2480(10) _cell_angle_gamma 90.00 _cell_volume 7647.5(6) _cell_formula_units_Z 8 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'rod-like crystal' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.524 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3592 _exptl_absorpt_coefficient_mu 0.564 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details sadabs #============================================================================== # EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART with CCD detector' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 62096 _diffrn_reflns_av_R_equivalents 0.0527 _diffrn_reflns_av_sigmaI/netI 0.0430 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 26.37 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 1.000 _reflns_number_total 15645 _reflns_number_gt 13521 _reflns_threshold_expression >2sigma(I) #============================================================================== # REFINEMENT DATA _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^)+(0.0624P)^2^+9.6770P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15645 _refine_ls_number_parameters 1056 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0598 _refine_ls_R_factor_gt 0.0492 _refine_ls_wR_factor_ref 0.1250 _refine_ls_wR_factor_gt 0.1197 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.082 _refine_ls_shift/su_max 1.483 _refine_ls_shift/su_mean 0.015 _refine_diff_density_max 2.108 _refine_diff_density_min -0.725 _refine_diff_density_rms 0.112 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source ? ? ? ? ? _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep32 for Windows' _computing_publication_material ? #============================================================================== # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.442514(12) 0.103584(15) 0.240172(11) 0.02019(8) Uani 1 1 d . . . S1 S 0.48922(7) -0.14874(7) 0.39433(6) 0.0524(3) Uani 1 1 d . . . N1 N 0.43150(13) 0.13620(16) 0.14889(12) 0.0221(6) Uani 1 1 d . . . H1 H 0.4554 0.1839 0.1530 0.027 Uiso 1 1 calc R . . O1 O 0.5159(2) -0.22735(19) 0.40606(18) 0.0639(10) Uani 1 1 d . . . F1 F 0.3809(3) -0.2012(3) 0.4089(3) 0.139(2) Uani 1 1 d . . . N2 N 0.45282(14) 0.06975(17) 0.33051(13) 0.0260(6) Uani 1 1 d . . . H2A H 0.4110 0.0653 0.3331 0.031 Uiso 1 1 calc R . . H2B H 0.4710 0.0189 0.3366 0.031 Uiso 1 1 calc R . . O2 O 0.5009(2) -0.1030(2) 0.3480(2) 0.0798(12) Uani 1 1 d . . . Rh2 Rh 0.018631(12) 0.209159(15) 0.305548(12) 0.02059(8) Uani 1 1 d . . . S2 S 0.16767(5) -0.04067(6) 0.28462(5) 0.0398(2) Uani 1 1 d . . . F2 F 0.3701(2) -0.0933(2) 0.3561(3) 0.1323(19) Uani 1 1 d . . . N3 N -0.07532(13) 0.25032(16) 0.30130(13) 0.0223(6) Uani 1 1 d . . . H3 H -0.0832 0.2939 0.2741 0.027 Uiso 1 1 calc R . . O3 O 0.4972(3) -0.1004(3) 0.45092(19) 0.1038(18) Uani 1 1 d . . . F3 F 0.3821(2) -0.2078(3) 0.3154(3) 0.143(2) Uani 1 1 d . . . N4 N 0.11192(14) 0.16731(17) 0.31182(13) 0.0247(6) Uani 1 1 d . . . H4A H 0.1355 0.1612 0.3533 0.030 Uiso 1 1 calc R . . H4B H 0.1067 0.1166 0.2944 0.030 Uiso 1 1 calc R . . O4 O 0.10583(18) -0.0007(2) 0.25955(16) 0.0644(10) Uani 1 1 d . . . F4 F 0.1577(2) -0.00384(18) 0.39206(14) 0.0815(10) Uani 1 1 d . . . O5 O 0.2236(2) 0.0132(2) 0.29659(18) 0.0708(10) Uani 1 1 d . . . F5 F 0.22611(18) -0.0993(2) 0.39501(14) 0.0813(10) Uani 1 1 d . . . N5 N 0.2303(3) 0.1594(4) 0.4373(3) 0.0876(17) Uani 1 1 d . . . F6 F 0.12301(18) -0.1219(2) 0.35986(16) 0.0791(10) Uani 1 1 d . . . O6 O 0.17391(18) -0.11596(19) 0.25703(15) 0.0592(9) Uani 1 1 d . . . C100 C 0.46217(16) 0.0811(2) 0.11264(15) 0.0227(7) Uani 1 1 d . . . H10A H 0.4547 0.1065 0.0711 0.027 Uiso 1 1 calc R . . C101 C 0.53616(16) 0.0749(2) 0.14448(16) 0.0236(7) Uani 1 1 d . . . C102 C 0.56199(16) 0.0412(2) 0.20397(16) 0.0243(7) Uani 1 1 d . . . C103 C 0.51991(17) 0.0150(2) 0.24027(16) 0.0247(7) Uani 1 1 d . . . H10B H 0.5460 -0.0042 0.2829 0.030 Uiso 1 1 calc R . . C104 C 0.45839(17) -0.0234(2) 0.21611(16) 0.0254(7) Uani 1 1 d . . . H10C H 0.4504 -0.0631 0.2459 0.031 Uiso 1 1 calc R . . C105 C 0.42857(16) -0.0488(2) 0.15133(16) 0.0233(7) Uani 1 1 d . . . C106 C 0.43239(15) -0.00183(19) 0.10159(15) 0.0226(7) Uani 1 1 d . . . C107 C 0.57865(18) 0.0984(2) 0.11293(18) 0.0317(8) Uani 1 1 d . . . H10D H 0.5610 0.1207 0.0725 0.038 Uiso 1 1 calc R . . C108 C 0.64645(19) 0.0897(2) 0.13982(19) 0.0365(9) Uani 1 1 d . . . H10E H 0.6751 0.1062 0.1180 0.044 Uiso 1 1 calc R . . C109 C 0.67202(18) 0.0570(2) 0.19832(19) 0.0361(9) Uani 1 1 d . . . H10F H 0.7184 0.0500 0.2167 0.043 Uiso 1 1 calc R . . C110 C 0.63040(17) 0.0343(2) 0.23028(17) 0.0301(8) Uani 1 1 d . . . H11A H 0.6487 0.0134 0.2712 0.036 Uiso 1 1 calc R . . C111 C 0.39862(17) -0.1245(2) 0.13912(17) 0.0288(8) Uani 1 1 d . . . H11B H 0.3931 -0.1552 0.1722 0.035 Uiso 1 1 calc R . . C112 C 0.37702(18) -0.1553(2) 0.08003(18) 0.0337(8) Uani 1 1 d . . . H11C H 0.3574 -0.2073 0.0725 0.040 Uiso 1 1 calc R . . C113 C 0.38394(19) -0.1104(2) 0.03135(18) 0.0339(8) Uani 1 1 d . . . H11D H 0.3700 -0.1321 -0.0095 0.041 Uiso 1 1 calc R . . C114 C 0.41115(17) -0.0339(2) 0.04218(16) 0.0289(8) Uani 1 1 d . . . H11E H 0.4153 -0.0031 0.0086 0.035 Uiso 1 1 calc R . . C200 C 0.36186(17) 0.1594(2) 0.10783(16) 0.0286(8) Uani 1 1 d . . . H20A H 0.3642 0.1752 0.0663 0.034 Uiso 1 1 calc R . . C201 C 0.31269(17) 0.0912(2) 0.09779(17) 0.0291(8) Uani 1 1 d . . . C202 C 0.30154(17) 0.0522(2) 0.14759(17) 0.0295(8) Uani 1 1 d . . . C203 C 0.33499(17) 0.0760(2) 0.21235(16) 0.0280(7) Uani 1 1 d . . . H20B H 0.3235 0.0405 0.2428 0.034 Uiso 1 1 calc R . . C204 C 0.34568(16) 0.1569(2) 0.23199(16) 0.0265(7) Uani 1 1 d . . . H20C H 0.3399 0.1660 0.2732 0.032 Uiso 1 1 calc R . . C205 C 0.32861(17) 0.2274(2) 0.19209(17) 0.0290(8) Uani 1 1 d . . . C206 C 0.33729(18) 0.2314(2) 0.13414(18) 0.0327(8) Uani 1 1 d . . . C207 C 0.27598(19) 0.0682(3) 0.03725(18) 0.0394(9) Uani 1 1 d . . . H20D H 0.2823 0.0956 0.0031 0.047 Uiso 1 1 calc R . . C208 C 0.23065(19) 0.0062(3) 0.0265(2) 0.0463(11) Uani 1 1 d . . . H20E H 0.2060 -0.0088 -0.0149 0.056 Uiso 1 1 calc R . . C209 C 0.2211(2) -0.0337(3) 0.0752(2) 0.0466(11) Uani 1 1 d . . . H20F H 0.1906 -0.0771 0.0677 0.056 Uiso 1 1 calc R . . C210 C 0.25592(18) -0.0110(2) 0.1358(2) 0.0369(9) Uani 1 1 d . . . H21A H 0.2487 -0.0387 0.1694 0.044 Uiso 1 1 calc R . . C212 C 0.30271(18) 0.2956(2) 0.21270(19) 0.0347(9) Uani 1 1 d . . . H21B H 0.2967 0.2943 0.2521 0.042 Uiso 1 1 calc R . . C213 C 0.2861(2) 0.3638(3) 0.1771(2) 0.0516(12) Uani 1 1 d . . . H21C H 0.2679 0.4089 0.1916 0.062 Uiso 1 1 calc R . . C214 C 0.2954(3) 0.3672(3) 0.1208(3) 0.0737(18) Uani 1 1 d . . . H21D H 0.2846 0.4150 0.0965 0.088 Uiso 1 1 calc R . . C215 C 0.3207(3) 0.3009(3) 0.0990(2) 0.0561(13) Uani 1 1 d . . . H21E H 0.3268 0.3034 0.0596 0.067 Uiso 1 1 calc R . . C300 C 0.49291(18) 0.1214(2) 0.38439(16) 0.0292(8) Uani 1 1 d . . . H30A H 0.4912 0.0959 0.4235 0.035 Uiso 1 1 calc R . . C301 C 0.56425(18) 0.1247(2) 0.38752(17) 0.0309(8) Uani 1 1 d . . . C302 C 0.58202(17) 0.1543(2) 0.33773(17) 0.0296(8) Uani 1 1 d . . . C303 C 0.53325(16) 0.1834(2) 0.27985(16) 0.0263(7) Uani 1 1 d . . . H30B H 0.5538 0.1992 0.2480 0.032 Uiso 1 1 calc R . . C304 C 0.47747(16) 0.2296(2) 0.27620(16) 0.0244(7) Uani 1 1 d . . . H30C H 0.4672 0.2710 0.2425 0.029 Uiso 1 1 calc R . . C305 C 0.45823(16) 0.2548(2) 0.32939(16) 0.0252(7) Uani 1 1 d . . . C306 C 0.46515(17) 0.2050(2) 0.38080(16) 0.0277(7) Uani 1 1 d . . . C307 C 0.6133(2) 0.1022(3) 0.4421(2) 0.0488(11) Uani 1 1 d . . . H30D H 0.6014 0.0825 0.4761 0.059 Uiso 1 1 calc R . . C308 C 0.6794(2) 0.1084(3) 0.4475(2) 0.0565(13) Uani 1 1 d . . . H30E H 0.7126 0.0934 0.4852 0.068 Uiso 1 1 calc R . . C309 C 0.6970(2) 0.1359(3) 0.3989(2) 0.0500(12) Uani 1 1 d . . . H30F H 0.7424 0.1394 0.4026 0.060 Uiso 1 1 calc R . . C310 C 0.64890(18) 0.1588(2) 0.34431(19) 0.0374(9) Uani 1 1 d . . . H31A H 0.6617 0.1778 0.3107 0.045 Uiso 1 1 calc R . . C311 C 0.43420(16) 0.3330(2) 0.32944(17) 0.0285(8) Uani 1 1 d . . . H31B H 0.4281 0.3666 0.2943 0.034 Uiso 1 1 calc R . . C312 C 0.41905(18) 0.3624(2) 0.37972(18) 0.0341(8) Uani 1 1 d . . . H31C H 0.4035 0.4161 0.3794 0.041 Uiso 1 1 calc R . . C313 C 0.4265(2) 0.3134(3) 0.43047(19) 0.0396(9) Uani 1 1 d . . . H31D H 0.4159 0.3334 0.4650 0.047 Uiso 1 1 calc R . . C314 C 0.44931(19) 0.2357(2) 0.43118(17) 0.0347(8) Uani 1 1 d . . . H31E H 0.4543 0.2024 0.4664 0.042 Uiso 1 1 calc R . . C400 C -0.13306(17) 0.1934(2) 0.27193(16) 0.0265(7) Uani 1 1 d . . . H40A H -0.1738 0.2193 0.2756 0.032 Uiso 1 1 calc R . . C401 C -0.14297(17) 0.1841(2) 0.20352(16) 0.0266(7) Uani 1 1 d . . . C402 C -0.09305(18) 0.1517(2) 0.18372(16) 0.0276(7) Uani 1 1 d . . . C403 C -0.02926(18) 0.1236(2) 0.22656(17) 0.0283(7) Uani 1 1 d . . . H40B H 0.0017 0.1048 0.2048 0.034 Uiso 1 1 calc R . . C404 C -0.02002(18) 0.0836(2) 0.28273(17) 0.0288(8) Uani 1 1 d . . . H40C H 0.0160 0.0424 0.2921 0.035 Uiso 1 1 calc R . . C405 C -0.07225(17) 0.0619(2) 0.30823(16) 0.0273(7) Uani 1 1 d . . . C406 C -0.12567(18) 0.1128(2) 0.30346(16) 0.0279(8) Uani 1 1 d . . . C407 C -0.20278(19) 0.2082(2) 0.16075(18) 0.0327(8) Uani 1 1 d . . . H40D H -0.2367 0.2290 0.1748 0.039 Uiso 1 1 calc R . . C408 C -0.2133(2) 0.2021(2) 0.09739(18) 0.0383(9) Uani 1 1 d . . . H40E H -0.2542 0.2187 0.0681 0.046 Uiso 1 1 calc R . . C409 C -0.1636(2) 0.1714(2) 0.07742(18) 0.0383(9) Uani 1 1 d . . . H40F H -0.1705 0.1668 0.0343 0.046 Uiso 1 1 calc R . . C410 C -0.1046(2) 0.1475(2) 0.11969(17) 0.0341(8) Uani 1 1 d . . . H41A H -0.0707 0.1277 0.1052 0.041 Uiso 1 1 calc R . . C411 C -0.0683(2) -0.0124(2) 0.33822(18) 0.0356(9) Uani 1 1 d . . . H41B H -0.0321 -0.0472 0.3417 0.043 Uiso 1 1 calc R . . C412 C -0.1160(2) -0.0359(3) 0.36284(19) 0.0435(10) Uani 1 1 d . . . H41C H -0.1127 -0.0867 0.3829 0.052 Uiso 1 1 calc R . . C413 C -0.1686(2) 0.0145(3) 0.35824(19) 0.0425(10) Uani 1 1 d . . . H41D H -0.2011 -0.0012 0.3759 0.051 Uiso 1 1 calc R . . C414 C -0.17418(19) 0.0876(2) 0.32812(17) 0.0342(9) Uani 1 1 d . . . H41E H -0.2113 0.1211 0.3241 0.041 Uiso 1 1 calc R . . C500 C -0.08131(17) 0.2856(2) 0.36043(16) 0.0252(7) Uani 1 1 d . . . H50A H -0.1269 0.3085 0.3502 0.030 Uiso 1 1 calc R . . C501 C -0.07281(17) 0.2234(2) 0.41052(16) 0.0270(7) Uani 1 1 d . . . C502 C -0.01752(18) 0.1729(2) 0.42874(16) 0.0273(7) Uani 1 1 d . . . C503 C 0.03805(18) 0.1834(2) 0.40463(16) 0.0278(7) Uani 1 1 d . . . H50B H 0.0736 0.1423 0.4213 0.033 Uiso 1 1 calc R . . C504 C 0.06347(17) 0.2606(2) 0.39785(16) 0.0251(7) Uani 1 1 d . . . H50C H 0.1129 0.2617 0.4113 0.030 Uiso 1 1 calc R . . C505 C 0.03504(17) 0.3380(2) 0.40795(15) 0.0235(7) Uani 1 1 d . . . C506 C -0.03312(16) 0.3531(2) 0.38618(15) 0.0234(7) Uani 1 1 d . . . C507 C -0.11995(19) 0.2184(2) 0.44088(17) 0.0342(9) Uani 1 1 d . . . H50D H -0.1568 0.2541 0.4294 0.041 Uiso 1 1 calc R . . C508 C -0.1136(2) 0.1628(3) 0.48700(18) 0.0396(10) Uani 1 1 d . . . H50E H -0.1453 0.1605 0.5078 0.048 Uiso 1 1 calc R . . C509 C -0.0603(2) 0.1098(2) 0.50299(18) 0.0416(10) Uani 1 1 d . . . H50F H -0.0564 0.0698 0.5338 0.050 Uiso 1 1 calc R . . C510 C -0.0131(2) 0.1153(2) 0.47415(17) 0.0345(8) Uani 1 1 d . . . H51A H 0.0232 0.0790 0.4856 0.041 Uiso 1 1 calc R . . C511 C 0.07730(18) 0.3997(2) 0.43818(16) 0.0281(7) Uani 1 1 d . . . H51B H 0.1236 0.3899 0.4537 0.034 Uiso 1 1 calc R . . C512 C 0.05357(19) 0.4748(2) 0.44626(17) 0.0320(8) Uani 1 1 d . . . H51C H 0.0832 0.5154 0.4685 0.038 Uiso 1 1 calc R . . C513 C -0.0138(2) 0.4908(2) 0.42172(18) 0.0344(8) Uani 1 1 d . . . H51D H -0.0302 0.5432 0.4251 0.041 Uiso 1 1 calc R . . C514 C -0.05655(18) 0.4298(2) 0.39240(17) 0.0298(8) Uani 1 1 d . . . H51E H -0.1027 0.4404 0.3762 0.036 Uiso 1 1 calc R . . C600 C 0.15450(17) 0.2149(2) 0.28333(16) 0.0257(7) Uani 1 1 d . . . H60A H 0.1981 0.1869 0.2937 0.031 Uiso 1 1 calc R . . C601 C 0.12316(17) 0.2145(2) 0.21388(16) 0.0247(7) Uani 1 1 d . . . C602 C 0.06069(17) 0.2476(2) 0.18518(17) 0.0267(7) Uani 1 1 d . . . C603 C 0.02084(17) 0.2839(2) 0.22029(16) 0.0263(7) Uani 1 1 d . . . H60B H -0.0241 0.3011 0.1931 0.032 Uiso 1 1 calc R . . C604 C 0.04542(17) 0.3312(2) 0.27310(17) 0.0262(7) Uani 1 1 d . . . H60C H 0.0144 0.3753 0.2753 0.031 Uiso 1 1 calc R . . C605 C 0.11535(17) 0.3535(2) 0.30233(16) 0.0251(7) Uani 1 1 d . . . C606 C 0.16711(17) 0.2990(2) 0.30899(16) 0.0253(7) Uani 1 1 d . . . C607 C 0.15735(19) 0.1798(2) 0.17719(18) 0.0345(8) Uani 1 1 d . . . H60D H 0.1995 0.1558 0.1965 0.041 Uiso 1 1 calc R . . C608 C 0.1302(2) 0.1802(3) 0.1135(2) 0.0427(10) Uani 1 1 d . . . H60E H 0.1540 0.1572 0.0891 0.051 Uiso 1 1 calc R . . C609 C 0.0688(2) 0.2136(3) 0.08481(19) 0.0421(10) Uani 1 1 d . . . H60F H 0.0505 0.2141 0.0408 0.051 Uiso 1 1 calc R . . C610 C 0.03428(19) 0.2463(2) 0.12047(17) 0.0336(8) Uani 1 1 d . . . H61A H -0.0084 0.2685 0.1006 0.040 Uiso 1 1 calc R . . C611 C 0.12983(18) 0.4319(2) 0.32496(17) 0.0297(8) Uani 1 1 d . . . H61B H 0.0948 0.4688 0.3212 0.036 Uiso 1 1 calc R . . C612 C 0.19435(19) 0.4567(2) 0.35266(18) 0.0358(9) Uani 1 1 d . . . H61C H 0.2036 0.5110 0.3661 0.043 Uiso 1 1 calc R . . C613 C 0.24537(19) 0.4027(2) 0.36078(18) 0.0345(9) Uani 1 1 d . . . H61D H 0.2897 0.4194 0.3810 0.041 Uiso 1 1 calc R . . C614 C 0.23211(17) 0.3244(2) 0.33956(17) 0.0306(8) Uani 1 1 d . . . H61E H 0.2675 0.2874 0.3458 0.037 Uiso 1 1 calc R . . C700 C 0.3328(4) 0.0754(6) 0.4369(7) 0.188(7) Uani 0.845(9) 1 d P A 1 H70A H 0.3721 0.0920 0.4710 0.282 Uiso 0.845(9) 1 calc PR A 1 H70B H 0.3399 0.0854 0.3972 0.282 Uiso 0.845(9) 1 calc PR A 1 H70C H 0.3247 0.0177 0.4407 0.282 Uiso 0.845(9) 1 calc PR A 1 C701 C 0.2759(4) 0.1214(5) 0.4393(3) 0.076(2) Uani 0.845(9) 1 d P A 1 C702 C 0.1826(16) 0.193(3) 0.5281(13) 0.10(2) Uani 0.155(9) 1 d P A 2 H70D H 0.1356 0.1792 0.5121 0.145 Uiso 0.155(9) 1 calc PR A 2 H70E H 0.1873 0.2509 0.5384 0.145 Uiso 0.155(9) 1 calc PR A 2 H70F H 0.2045 0.1615 0.5654 0.145 Uiso 0.155(9) 1 calc PR A 2 C703 C 0.2114(17) 0.177(2) 0.4835(15) 0.059(10) Uani 0.155(9) 1 d P A 2 C800 C 0.1691(3) -0.0674(3) 0.3616(2) 0.0486(11) Uani 1 1 d . . . C900 C 0.4013(4) -0.1624(4) 0.3691(4) 0.095(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.02110(13) 0.01972(13) 0.02002(13) 0.00149(10) 0.00716(10) 0.00151(10) S1 0.0760(8) 0.0331(6) 0.0494(7) 0.0145(5) 0.0225(6) 0.0072(5) N1 0.0224(14) 0.0187(13) 0.0255(14) 0.0017(11) 0.0083(12) 0.0005(11) O1 0.094(3) 0.0357(17) 0.077(2) 0.0145(17) 0.049(2) 0.0207(18) F1 0.162(5) 0.087(3) 0.234(6) 0.014(3) 0.155(5) 0.006(3) N2 0.0296(15) 0.0239(15) 0.0258(15) 0.0022(12) 0.0107(13) 0.0010(12) O2 0.096(3) 0.068(3) 0.084(3) 0.044(2) 0.042(2) 0.022(2) Rh2 0.02087(13) 0.01780(13) 0.02399(14) -0.00026(10) 0.00860(11) 0.00012(9) S2 0.0502(6) 0.0340(5) 0.0336(5) -0.0005(4) 0.0116(5) 0.0108(4) F2 0.089(3) 0.064(2) 0.246(6) 0.013(3) 0.058(3) 0.032(2) N3 0.0234(14) 0.0193(14) 0.0248(14) -0.0020(11) 0.0089(12) -0.0025(11) O3 0.184(5) 0.058(3) 0.057(3) -0.006(2) 0.023(3) 0.018(3) F3 0.109(4) 0.115(4) 0.168(5) -0.050(4) -0.005(3) -0.001(3) N4 0.0266(14) 0.0199(14) 0.0277(15) 0.0038(12) 0.0093(12) 0.0042(11) O4 0.071(2) 0.063(2) 0.051(2) -0.0044(17) 0.0077(17) 0.0315(18) F4 0.149(3) 0.0556(18) 0.0504(17) -0.0164(15) 0.048(2) -0.010(2) O5 0.087(3) 0.060(2) 0.074(3) 0.0049(19) 0.038(2) -0.016(2) F5 0.091(2) 0.075(2) 0.0492(18) 0.0174(16) -0.0148(17) -0.0030(18) N5 0.082(4) 0.086(4) 0.069(4) -0.010(3) -0.011(3) 0.021(3) F6 0.095(2) 0.068(2) 0.083(2) -0.0028(17) 0.041(2) -0.0327(18) O6 0.081(2) 0.0423(18) 0.0478(19) -0.0107(15) 0.0126(17) 0.0180(17) C100 0.0270(17) 0.0214(16) 0.0213(16) 0.0042(13) 0.0101(14) 0.0021(13) C101 0.0240(17) 0.0208(16) 0.0284(18) -0.0027(14) 0.0119(14) -0.0003(13) C102 0.0266(17) 0.0198(16) 0.0270(17) -0.0037(14) 0.0096(14) 0.0008(13) C103 0.0298(18) 0.0220(16) 0.0218(16) 0.0011(13) 0.0078(14) 0.0019(14) C104 0.0298(18) 0.0220(16) 0.0271(17) 0.0053(14) 0.0129(15) 0.0049(14) C105 0.0199(15) 0.0222(16) 0.0298(18) 0.0018(14) 0.0110(14) 0.0029(13) C106 0.0199(15) 0.0212(16) 0.0272(17) -0.0006(13) 0.0084(13) 0.0018(13) C107 0.0339(19) 0.0307(19) 0.035(2) -0.0024(16) 0.0168(17) -0.0054(15) C108 0.0302(19) 0.041(2) 0.043(2) -0.0074(18) 0.0183(18) -0.0080(17) C109 0.0223(17) 0.043(2) 0.041(2) -0.0159(18) 0.0085(16) -0.0018(16) C110 0.0286(18) 0.0287(19) 0.0313(19) -0.0080(15) 0.0075(15) 0.0020(15) C111 0.0273(18) 0.0242(17) 0.037(2) 0.0024(15) 0.0127(16) -0.0004(14) C112 0.035(2) 0.0248(18) 0.042(2) -0.0066(16) 0.0135(17) -0.0048(15) C113 0.034(2) 0.036(2) 0.0288(19) -0.0095(16) 0.0076(16) -0.0023(16) C114 0.0294(18) 0.0320(19) 0.0272(18) 0.0009(15) 0.0119(15) 0.0012(15) C200 0.0318(18) 0.0304(19) 0.0223(17) 0.0052(14) 0.0071(15) 0.0090(15) C201 0.0225(17) 0.0331(19) 0.0280(18) -0.0077(15) 0.0034(14) 0.0083(14) C202 0.0221(17) 0.0304(19) 0.036(2) -0.0067(16) 0.0093(15) 0.0067(14) C203 0.0241(17) 0.0328(19) 0.0271(18) -0.0013(15) 0.0087(15) 0.0004(14) C204 0.0221(16) 0.0320(19) 0.0279(18) -0.0032(15) 0.0119(14) 0.0017(14) C205 0.0208(16) 0.0315(19) 0.0321(19) -0.0043(15) 0.0052(15) 0.0042(14) C206 0.0313(19) 0.0308(19) 0.033(2) 0.0055(16) 0.0064(16) 0.0103(16) C207 0.0284(19) 0.054(3) 0.031(2) -0.0036(18) 0.0027(16) 0.0131(18) C208 0.028(2) 0.060(3) 0.042(2) -0.024(2) -0.0012(18) 0.0046(19) C209 0.028(2) 0.047(3) 0.060(3) -0.023(2) 0.008(2) -0.0050(18) C210 0.0247(18) 0.036(2) 0.047(2) -0.0091(18) 0.0075(17) -0.0002(16) C212 0.0265(18) 0.035(2) 0.038(2) -0.0081(17) 0.0045(16) 0.0047(15) C213 0.055(3) 0.037(2) 0.060(3) -0.004(2) 0.016(2) 0.023(2) C214 0.107(5) 0.044(3) 0.078(4) 0.028(3) 0.041(4) 0.048(3) C215 0.078(3) 0.044(3) 0.050(3) 0.017(2) 0.026(3) 0.030(2) C300 0.0325(19) 0.0304(19) 0.0236(17) 0.0038(15) 0.0077(15) 0.0039(15) C301 0.0289(18) 0.0301(19) 0.0275(18) -0.0018(15) 0.0006(15) 0.0042(15) C302 0.0259(17) 0.0275(18) 0.0331(19) -0.0085(15) 0.0064(15) 0.0011(14) C303 0.0240(17) 0.0274(17) 0.0284(18) -0.0005(15) 0.0099(14) -0.0041(14) C304 0.0243(16) 0.0217(16) 0.0267(17) 0.0006(14) 0.0076(14) -0.0016(13) C305 0.0210(16) 0.0254(17) 0.0281(18) -0.0037(14) 0.0064(14) -0.0020(13) C306 0.0240(17) 0.0321(19) 0.0267(18) -0.0034(15) 0.0077(14) 0.0001(14) C307 0.042(2) 0.061(3) 0.037(2) 0.007(2) 0.0038(19) 0.014(2) C308 0.038(2) 0.075(4) 0.042(3) 0.000(2) -0.006(2) 0.016(2) C309 0.025(2) 0.068(3) 0.050(3) -0.022(2) 0.0029(19) 0.007(2) C310 0.0272(19) 0.042(2) 0.041(2) -0.0159(18) 0.0081(17) 0.0007(16) C311 0.0220(17) 0.0256(18) 0.036(2) -0.0030(15) 0.0073(15) -0.0030(14) C312 0.0289(19) 0.032(2) 0.041(2) -0.0076(17) 0.0110(17) -0.0006(15) C313 0.040(2) 0.045(2) 0.038(2) -0.0148(19) 0.0182(18) -0.0015(18) C314 0.038(2) 0.042(2) 0.0244(18) -0.0019(16) 0.0101(16) 0.0006(17) C400 0.0232(17) 0.0282(18) 0.0290(18) -0.0068(15) 0.0100(14) -0.0048(14) C401 0.0288(18) 0.0223(16) 0.0279(18) -0.0038(14) 0.0081(15) -0.0068(14) C402 0.0363(19) 0.0188(16) 0.0288(18) -0.0040(14) 0.0122(15) -0.0097(14) C403 0.0321(19) 0.0221(17) 0.0349(19) -0.0039(15) 0.0168(16) -0.0038(14) C404 0.0316(19) 0.0187(16) 0.037(2) -0.0031(15) 0.0117(16) -0.0003(14) C405 0.0311(18) 0.0242(17) 0.0248(17) -0.0066(14) 0.0065(15) -0.0084(14) C406 0.0322(18) 0.0286(18) 0.0224(17) -0.0070(14) 0.0082(15) -0.0113(15) C407 0.0303(19) 0.0317(19) 0.033(2) -0.0047(16) 0.0069(16) -0.0075(15) C408 0.040(2) 0.034(2) 0.033(2) -0.0010(17) 0.0005(18) -0.0116(17) C409 0.056(3) 0.031(2) 0.0263(19) -0.0061(16) 0.0115(18) -0.0154(18) C410 0.045(2) 0.0281(19) 0.032(2) -0.0069(16) 0.0164(18) -0.0108(16) C411 0.046(2) 0.0254(19) 0.033(2) -0.0046(16) 0.0089(18) -0.0083(16) C412 0.064(3) 0.032(2) 0.035(2) -0.0008(17) 0.016(2) -0.021(2) C413 0.048(2) 0.043(2) 0.041(2) -0.0085(19) 0.021(2) -0.025(2) C414 0.033(2) 0.038(2) 0.034(2) -0.0114(17) 0.0142(17) -0.0160(16) C500 0.0239(17) 0.0256(17) 0.0269(18) -0.0049(14) 0.0094(14) -0.0018(13) C501 0.0281(18) 0.0265(18) 0.0266(18) -0.0061(14) 0.0094(15) -0.0103(14) C502 0.0342(19) 0.0235(17) 0.0241(17) -0.0072(14) 0.0093(15) -0.0092(14) C503 0.0302(18) 0.0233(17) 0.0300(19) 0.0021(14) 0.0101(15) 0.0007(14) C504 0.0246(17) 0.0243(17) 0.0257(17) -0.0008(14) 0.0072(14) -0.0003(13) C505 0.0290(17) 0.0211(16) 0.0215(16) 0.0011(13) 0.0099(14) -0.0008(13) C506 0.0257(17) 0.0252(17) 0.0214(16) -0.0018(13) 0.0105(14) -0.0023(13) C507 0.035(2) 0.039(2) 0.031(2) -0.0126(17) 0.0151(17) -0.0116(17) C508 0.047(2) 0.045(2) 0.034(2) -0.0102(18) 0.0225(19) -0.0164(19) C509 0.066(3) 0.035(2) 0.027(2) -0.0031(17) 0.019(2) -0.021(2) C510 0.048(2) 0.0258(19) 0.0299(19) -0.0050(15) 0.0123(17) -0.0070(16) C511 0.0276(18) 0.0311(19) 0.0247(17) -0.0020(15) 0.0076(14) -0.0062(14) C512 0.041(2) 0.0249(18) 0.0293(19) -0.0069(15) 0.0107(17) -0.0081(16) C513 0.046(2) 0.0238(18) 0.035(2) -0.0049(16) 0.0164(18) 0.0019(16) C514 0.0304(18) 0.0307(19) 0.0306(19) -0.0034(15) 0.0130(16) 0.0020(15) C600 0.0230(16) 0.0250(17) 0.0304(18) 0.0009(14) 0.0106(14) 0.0027(13) C601 0.0255(17) 0.0226(17) 0.0289(18) 0.0017(14) 0.0130(14) -0.0026(13) C602 0.0278(18) 0.0212(17) 0.0331(19) 0.0021(14) 0.0124(15) -0.0041(14) C603 0.0230(16) 0.0244(17) 0.0301(18) 0.0070(14) 0.0066(14) 0.0033(13) C604 0.0275(17) 0.0183(16) 0.0355(19) 0.0050(14) 0.0141(15) 0.0035(13) C605 0.0276(17) 0.0246(17) 0.0262(17) 0.0031(14) 0.0129(14) -0.0019(14) C606 0.0266(17) 0.0274(18) 0.0260(17) 0.0008(14) 0.0142(14) -0.0011(14) C607 0.033(2) 0.035(2) 0.039(2) -0.0063(17) 0.0171(17) -0.0021(16) C608 0.050(3) 0.047(2) 0.039(2) -0.0045(19) 0.025(2) -0.003(2) C609 0.056(3) 0.045(2) 0.028(2) 0.0020(18) 0.0170(19) -0.004(2) C610 0.037(2) 0.033(2) 0.0282(19) 0.0063(16) 0.0072(16) -0.0008(16) C611 0.0353(19) 0.0250(18) 0.0330(19) 0.0040(15) 0.0166(16) -0.0002(15) C612 0.042(2) 0.0289(19) 0.042(2) -0.0029(17) 0.0206(18) -0.0117(17) C613 0.0291(19) 0.041(2) 0.035(2) -0.0026(17) 0.0117(16) -0.0114(16) C614 0.0261(18) 0.037(2) 0.0312(19) -0.0001(16) 0.0124(15) 0.0001(15) C700 0.056(5) 0.077(6) 0.42(2) -0.059(10) 0.068(9) -0.012(5) C701 0.083(5) 0.064(5) 0.060(4) 0.002(3) -0.006(4) -0.018(4) C702 0.042(19) 0.22(6) 0.022(15) -0.01(2) -0.002(13) 0.07(3) C703 0.07(2) 0.05(2) 0.046(18) -0.003(15) 0.004(16) 0.039(17) C800 0.068(3) 0.035(2) 0.037(2) -0.0021(19) 0.010(2) -0.005(2) C900 0.090(5) 0.055(4) 0.155(7) -0.004(4) 0.063(5) 0.006(3) #============================================================================== # MOLECULAR GEOMETRY _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 N2 2.077(3) . ? Rh1 N1 2.089(3) . ? Rh1 C204 2.205(3) . ? Rh1 C103 2.214(3) . ? Rh1 C203 2.225(3) . ? Rh1 C104 2.229(3) . ? Rh1 C303 2.277(3) . ? Rh1 C304 2.278(3) . ? S1 O2 1.390(4) . ? S1 O1 1.412(3) . ? S1 O3 1.481(4) . ? S1 C900 1.793(8) . ? N1 C100 1.519(4) . ? N1 C200 1.526(4) . ? N1 H1 0.9300 . ? F1 C900 1.300(8) . ? N2 C300 1.512(5) . ? N2 H2A 0.9200 . ? N2 H2B 0.9200 . ? Rh2 N4 2.075(3) . ? Rh2 N3 2.097(3) . ? Rh2 C504 2.180(3) . ? Rh2 C503 2.202(4) . ? Rh2 C404 2.236(3) . ? Rh2 C403 2.256(4) . ? Rh2 C604 2.291(3) . ? Rh2 C603 2.320(3) . ? S2 O4 1.421(3) . ? S2 O6 1.424(3) . ? S2 O5 1.446(4) . ? S2 C800 1.803(5) . ? F2 C900 1.309(7) . ? N3 C500 1.514(4) . ? N3 C400 1.524(4) . ? N3 H3 0.9300 . ? F3 C900 1.381(9) . ? N4 C600 1.506(4) . ? N4 H4A 0.9200 . ? N4 H4B 0.9200 . ? F4 C800 1.328(5) . ? F5 C800 1.318(6) . ? N5 C701 1.149(9) . ? N5 C703 1.28(3) . ? F6 C800 1.329(5) . ? C100 C106 1.501(4) . ? C100 C101 1.514(5) . ? C100 H10A 1.0000 . ? C101 C107 1.389(5) . ? C101 C102 1.402(5) . ? C102 C110 1.393(5) . ? C102 C103 1.476(5) . ? C103 C104 1.402(5) . ? C103 H10B 1.0000 . ? C104 C105 1.466(5) . ? C104 H10C 1.0000 . ? C105 C111 1.394(5) . ? C105 C106 1.401(5) . ? C106 C114 1.386(5) . ? C107 C108 1.385(5) . ? C107 H10D 0.9500 . ? C108 C109 1.376(6) . ? C108 H10E 0.9500 . ? C109 C110 1.377(5) . ? C109 H10F 0.9500 . ? C110 H11A 0.9500 . ? C111 C112 1.372(5) . ? C111 H11B 0.9500 . ? C112 C113 1.386(5) . ? C112 H11C 0.9500 . ? C113 C114 1.382(5) . ? C113 H11D 0.9500 . ? C114 H11E 0.9500 . ? C200 C206 1.506(5) . ? C200 C201 1.509(5) . ? C200 H20A 1.0000 . ? C201 C202 1.395(5) . ? C201 C207 1.399(5) . ? C202 C210 1.398(5) . ? C202 C203 1.468(5) . ? C203 C204 1.408(5) . ? C203 H20B 1.0000 . ? C204 C205 1.451(5) . ? C204 H20C 1.0000 . ? C205 C206 1.396(5) . ? C205 C212 1.407(5) . ? C206 C215 1.382(6) . ? C207 C208 1.379(6) . ? C207 H20D 0.9500 . ? C208 C209 1.365(7) . ? C208 H20E 0.9500 . ? C209 C210 1.388(6) . ? C209 H20F 0.9500 . ? C210 H21A 0.9500 . ? C212 C213 1.369(6) . ? C212 H21B 0.9500 . ? C213 C214 1.366(7) . ? C213 H21C 0.9500 . ? C214 C215 1.388(7) . ? C214 H21D 0.9500 . ? C215 H21E 0.9500 . ? C300 C306 1.500(5) . ? C300 C301 1.507(5) . ? C300 H30A 1.0000 . ? C301 C307 1.391(5) . ? C301 C302 1.400(5) . ? C302 C310 1.392(5) . ? C302 C303 1.470(5) . ? C303 C304 1.398(5) . ? C303 H30B 1.0000 . ? C304 C305 1.466(5) . ? C304 H30C 1.0000 . ? C305 C311 1.394(5) . ? C305 C306 1.402(5) . ? C306 C314 1.397(5) . ? C307 C308 1.384(7) . ? C307 H30D 0.9500 . ? C308 C309 1.362(7) . ? C308 H30E 0.9500 . ? C309 C310 1.383(6) . ? C309 H30F 0.9500 . ? C310 H31A 0.9500 . ? C311 C312 1.380(5) . ? C311 H31B 0.9500 . ? C312 C313 1.380(6) . ? C312 H31C 0.9500 . ? C313 C314 1.375(6) . ? C313 H31D 0.9500 . ? C314 H31E 0.9500 . ? C400 C406 1.500(5) . ? C400 C401 1.512(5) . ? C400 H40A 1.0000 . ? C401 C407 1.389(5) . ? C401 C402 1.398(5) . ? C402 C410 1.401(5) . ? C402 C403 1.469(5) . ? C403 C404 1.398(5) . ? C403 H40B 1.0000 . ? C404 C405 1.466(5) . ? C404 H40C 1.0000 . ? C405 C406 1.396(5) . ? C405 C411 1.398(5) . ? C406 C414 1.399(5) . ? C407 C408 1.392(5) . ? C407 H40D 0.9500 . ? C408 C409 1.386(6) . ? C408 H40E 0.9500 . ? C409 C410 1.372(6) . ? C409 H40F 0.9500 . ? C410 H41A 0.9500 . ? C411 C412 1.375(6) . ? C411 H41B 0.9500 . ? C412 C413 1.377(6) . ? C412 H41C 0.9500 . ? C413 C414 1.378(6) . ? C413 H41D 0.9500 . ? C414 H41E 0.9500 . ? C500 C506 1.504(5) . ? C500 C501 1.505(5) . ? C500 H50A 1.0000 . ? C501 C502 1.397(5) . ? C501 C507 1.403(5) . ? C502 C510 1.388(5) . ? C502 C503 1.477(5) . ? C503 C504 1.419(5) . ? C503 H50B 1.0000 . ? C504 C505 1.469(5) . ? C504 H50C 1.0000 . ? C505 C511 1.388(5) . ? C505 C506 1.401(5) . ? C506 C514 1.391(5) . ? C507 C508 1.372(6) . ? C507 H50D 0.9500 . ? C508 C509 1.390(6) . ? C508 H50E 0.9500 . ? C509 C510 1.380(6) . ? C509 H50F 0.9500 . ? C510 H51A 0.9500 . ? C511 C512 1.379(5) . ? C511 H51B 0.9500 . ? C512 C513 1.390(5) . ? C512 H51C 0.9500 . ? C513 C514 1.379(5) . ? C513 H51D 0.9500 . ? C514 H51E 0.9500 . ? C600 C606 1.501(5) . ? C600 C601 1.504(5) . ? C600 H60A 1.0000 . ? C601 C602 1.394(5) . ? C601 C607 1.405(5) . ? C602 C610 1.397(5) . ? C602 C603 1.477(5) . ? C603 C604 1.388(5) . ? C603 H60B 1.0000 . ? C604 C605 1.472(5) . ? C604 H60C 1.0000 . ? C605 C611 1.396(5) . ? C605 C606 1.399(5) . ? C606 C614 1.401(5) . ? C607 C608 1.377(6) . ? C607 H60D 0.9500 . ? C608 C609 1.377(6) . ? C608 H60E 0.9500 . ? C609 C610 1.379(6) . ? C609 H60F 0.9500 . ? C610 H61A 0.9500 . ? C611 C612 1.379(5) . ? C611 H61B 0.9500 . ? C612 C613 1.376(6) . ? C612 H61C 0.9500 . ? C613 C614 1.381(5) . ? C613 H61D 0.9500 . ? C614 H61E 0.9500 . ? C700 C701 1.454(12) . ? C700 H70A 0.9800 . ? C700 H70B 0.9800 . ? C700 H70C 0.9800 . ? C702 C703 1.38(4) . ? C702 H70D 0.9800 . ? C702 H70E 0.9800 . ? C702 H70F 0.9800 . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? 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 N2 Rh1 N1 179.25(11) . . ? N2 Rh1 C204 88.93(12) . . ? N1 Rh1 C204 91.03(12) . . ? N2 Rh1 C103 89.17(12) . . ? N1 Rh1 C103 90.63(11) . . ? C204 Rh1 C103 161.62(13) . . ? N2 Rh1 C203 89.38(12) . . ? N1 Rh1 C203 90.14(12) . . ? C204 Rh1 C203 37.05(13) . . ? C103 Rh1 C203 124.65(13) . . ? N2 Rh1 C104 90.85(12) . . ? N1 Rh1 C104 88.56(11) . . ? C204 Rh1 C104 124.97(13) . . ? C103 Rh1 C104 36.79(12) . . ? C203 Rh1 C104 87.92(13) . . ? N2 Rh1 C303 87.97(12) . . ? N1 Rh1 C303 92.71(12) . . ? C204 Rh1 C303 117.15(13) . . ? C103 Rh1 C303 81.04(12) . . ? C203 Rh1 C303 154.14(13) . . ? C104 Rh1 C303 117.83(12) . . ? N2 Rh1 C304 88.53(12) . . ? N1 Rh1 C304 92.21(12) . . ? C204 Rh1 C304 81.45(12) . . ? C103 Rh1 C304 116.78(12) . . ? C203 Rh1 C304 118.49(12) . . ? C104 Rh1 C304 153.56(12) . . ? C303 Rh1 C304 35.73(12) . . ? O2 S1 O1 119.0(2) . . ? O2 S1 O3 111.7(3) . . ? O1 S1 O3 114.2(2) . . ? O2 S1 C900 105.0(3) . . ? O1 S1 C900 105.1(3) . . ? O3 S1 C900 99.0(4) . . ? C100 N1 C200 109.1(2) . . ? C100 N1 Rh1 117.43(19) . . ? C200 N1 Rh1 116.3(2) . . ? C100 N1 H1 104.0 . . ? C200 N1 H1 104.0 . . ? Rh1 N1 H1 104.0 . . ? C300 N2 Rh1 120.0(2) . . ? C300 N2 H2A 107.3 . . ? Rh1 N2 H2A 107.3 . . ? C300 N2 H2B 107.3 . . ? Rh1 N2 H2B 107.3 . . ? H2A N2 H2B 106.9 . . ? N4 Rh2 N3 178.64(11) . . ? N4 Rh2 C504 87.52(12) . . ? N3 Rh2 C504 91.59(12) . . ? N4 Rh2 C503 90.73(12) . . ? N3 Rh2 C503 87.93(12) . . ? C504 Rh2 C503 37.79(13) . . ? N4 Rh2 C404 88.81(12) . . ? N3 Rh2 C404 90.91(12) . . ? C504 Rh2 C404 126.90(13) . . ? C503 Rh2 C404 89.37(13) . . ? N4 Rh2 C403 91.09(12) . . ? N3 Rh2 C403 89.47(12) . . ? C504 Rh2 C403 163.16(13) . . ? C503 Rh2 C403 125.52(13) . . ? C404 Rh2 C403 36.26(13) . . ? N4 Rh2 C604 88.81(11) . . ? N3 Rh2 C604 92.11(11) . . ? C504 Rh2 C604 83.65(13) . . ? C503 Rh2 C604 121.36(13) . . ? C404 Rh2 C604 149.20(13) . . ? C403 Rh2 C604 113.12(13) . . ? N4 Rh2 C603 87.18(11) . . ? N3 Rh2 C603 94.14(11) . . ? C504 Rh2 C603 118.50(13) . . ? C503 Rh2 C603 156.29(13) . . ? C404 Rh2 C603 114.18(13) . . ? C403 Rh2 C603 78.16(13) . . ? C604 Rh2 C603 35.03(12) . . ? O4 S2 O6 116.2(2) . . ? O4 S2 O5 113.1(2) . . ? O6 S2 O5 115.6(2) . . ? O4 S2 C800 102.8(2) . . ? O6 S2 C800 104.0(2) . . ? O5 S2 C800 102.8(2) . . ? C500 N3 C400 109.7(2) . . ? C500 N3 Rh2 116.5(2) . . ? C400 N3 Rh2 116.5(2) . . ? C500 N3 H3 104.1 . . ? C400 N3 H3 104.1 . . ? Rh2 N3 H3 104.1 . . ? C600 N4 Rh2 120.1(2) . . ? C600 N4 H4A 107.3 . . ? Rh2 N4 H4A 107.3 . . ? C600 N4 H4B 107.3 . . ? Rh2 N4 H4B 107.3 . . ? H4A N4 H4B 106.9 . . ? C701 N5 C703 125.8(14) . . ? C106 C100 C101 109.8(3) . . ? C106 C100 N1 113.9(3) . . ? C101 C100 N1 110.6(3) . . ? C106 C100 H10A 107.4 . . ? C101 C100 H10A 107.4 . . ? N1 C100 H10A 107.4 . . ? C107 C101 C102 119.8(3) . . ? C107 C101 C100 119.6(3) . . ? C102 C101 C100 120.6(3) . . ? C110 C102 C101 118.3(3) . . ? C110 C102 C103 118.9(3) . . ? C101 C102 C103 122.8(3) . . ? C104 C103 C102 125.5(3) . . ? C104 C103 Rh1 72.20(19) . . ? C102 C103 Rh1 113.6(2) . . ? C104 C103 H10B 112.9 . . ? C102 C103 H10B 112.9 . . ? Rh1 C103 H10B 112.9 . . ? C103 C104 C105 124.6(3) . . ? C103 C104 Rh1 71.01(19) . . ? C105 C104 Rh1 118.0(2) . . ? C103 C104 H10C 112.4 . . ? C105 C104 H10C 112.4 . . ? Rh1 C104 H10C 112.4 . . ? C111 C105 C106 119.0(3) . . ? C111 C105 C104 118.6(3) . . ? C106 C105 C104 122.3(3) . . ? C114 C106 C105 119.4(3) . . ? C114 C106 C100 120.0(3) . . ? C105 C106 C100 120.5(3) . . ? C108 C107 C101 120.8(4) . . ? C108 C107 H10D 119.6 . . ? C101 C107 H10D 119.6 . . ? C109 C108 C107 119.6(3) . . ? C109 C108 H10E 120.2 . . ? C107 C108 H10E 120.2 . . ? C108 C109 C110 120.1(3) . . ? C108 C109 H10F 120.0 . . ? C110 C109 H10F 120.0 . . ? C109 C110 C102 121.4(4) . . ? C109 C110 H11A 119.3 . . ? C102 C110 H11A 119.3 . . ? C112 C111 C105 121.0(3) . . ? C112 C111 H11B 119.5 . . ? C105 C111 H11B 119.5 . . ? C111 C112 C113 119.8(3) . . ? C111 C112 H11C 120.1 . . ? C113 C112 H11C 120.1 . . ? C114 C113 C112 120.0(3) . . ? C114 C113 H11D 120.0 . . ? C112 C113 H11D 120.0 . . ? C113 C114 C106 120.7(3) . . ? C113 C114 H11E 119.7 . . ? C106 C114 H11E 119.7 . . ? C206 C200 C201 109.6(3) . . ? C206 C200 N1 110.7(3) . . ? C201 C200 N1 113.4(3) . . ? C206 C200 H20A 107.7 . . ? C201 C200 H20A 107.6 . . ? N1 C200 H20A 107.7 . . ? C202 C201 C207 119.2(4) . . ? C202 C201 C200 121.4(3) . . ? C207 C201 C200 119.4(4) . . ? C201 C202 C210 119.1(3) . . ? C201 C202 C203 122.6(3) . . ? C210 C202 C203 118.3(4) . . ? C204 C203 C202 123.4(3) . . ? C204 C203 Rh1 70.70(19) . . ? C202 C203 Rh1 117.3(2) . . ? C204 C203 H20B 113.0 . . ? C202 C203 H20B 113.0 . . ? Rh1 C203 H20B 113.0 . . ? C203 C204 C205 125.8(3) . . ? C203 C204 Rh1 72.25(19) . . ? C205 C204 Rh1 114.3(2) . . ? C203 C204 H20C 112.7 . . ? C205 C204 H20C 112.7 . . ? Rh1 C204 H20C 112.7 . . ? C206 C205 C212 118.0(3) . . ? C206 C205 C204 123.2(3) . . ? C212 C205 C204 118.8(3) . . ? C215 C206 C205 120.0(4) . . ? C215 C206 C200 119.1(4) . . ? C205 C206 C200 120.9(3) . . ? C208 C207 C201 120.8(4) . . ? C208 C207 H20D 119.6 . . ? C201 C207 H20D 119.6 . . ? C209 C208 C207 120.0(4) . . ? C209 C208 H20E 120.0 . . ? C207 C208 H20E 120.0 . . ? C208 C209 C210 120.3(4) . . ? C208 C209 H20F 119.8 . . ? C210 C209 H20F 119.8 . . ? C209 C210 C202 120.4(4) . . ? C209 C210 H21A 119.8 . . ? C202 C210 H21A 119.8 . . ? C213 C212 C205 121.3(4) . . ? C213 C212 H21B 119.3 . . ? C205 C212 H21B 119.3 . . ? C214 C213 C212 120.2(4) . . ? C214 C213 H21C 119.9 . . ? C212 C213 H21C 119.9 . . ? C213 C214 C215 120.0(4) . . ? C213 C214 H21D 120.0 . . ? C215 C214 H21D 120.0 . . ? C206 C215 C214 120.6(5) . . ? C206 C215 H21E 119.7 . . ? C214 C215 H21E 119.7 . . ? C306 C300 C301 110.3(3) . . ? C306 C300 N2 111.7(3) . . ? C301 C300 N2 110.7(3) . . ? C306 C300 H30A 108.0 . . ? C301 C300 H30A 108.0 . . ? N2 C300 H30A 108.0 . . ? C307 C301 C302 119.6(4) . . ? C307 C301 C300 119.2(4) . . ? C302 C301 C300 121.1(3) . . ? C310 C302 C301 118.5(3) . . ? C310 C302 C303 118.7(3) . . ? C301 C302 C303 122.8(3) . . ? C304 C303 C302 125.0(3) . . ? C304 C303 Rh1 72.15(19) . . ? C302 C303 Rh1 115.3(2) . . ? C304 C303 H30B 112.7 . . ? C302 C303 H30B 112.7 . . ? Rh1 C303 H30B 112.7 . . ? C303 C304 C305 125.1(3) . . ? C303 C304 Rh1 72.1(2) . . ? C305 C304 Rh1 114.3(2) . . ? C303 C304 H30C 112.9 . . ? C305 C304 H30C 112.9 . . ? Rh1 C304 H30C 112.9 . . ? C311 C305 C306 118.9(3) . . ? C311 C305 C304 118.1(3) . . ? C306 C305 C304 123.0(3) . . ? C314 C306 C305 119.2(3) . . ? C314 C306 C300 119.4(3) . . ? C305 C306 C300 121.4(3) . . ? C308 C307 C301 120.6(4) . . ? C308 C307 H30D 119.7 . . ? C301 C307 H30D 119.7 . . ? C309 C308 C307 120.2(4) . . ? C309 C308 H30E 119.9 . . ? C307 C308 H30E 119.9 . . ? C308 C309 C310 120.1(4) . . ? C308 C309 H30F 120.0 . . ? C310 C309 H30F 119.9 . . ? C309 C310 C302 121.1(4) . . ? C309 C310 H31A 119.4 . . ? C302 C310 H31A 119.4 . . ? C312 C311 C305 121.1(4) . . ? C312 C311 H31B 119.4 . . ? C305 C311 H31B 119.4 . . ? C311 C312 C313 119.8(4) . . ? C311 C312 H31C 120.1 . . ? C313 C312 H31C 120.1 . . ? C314 C313 C312 120.2(4) . . ? C314 C313 H31D 119.9 . . ? C312 C313 H31D 119.9 . . ? C313 C314 C306 120.8(4) . . ? C313 C314 H31E 119.6 . . ? C306 C314 H31E 119.6 . . ? C406 C400 C401 111.2(3) . . ? C406 C400 N3 113.5(3) . . ? C401 C400 N3 109.5(3) . . ? C406 C400 H40A 107.5 . . ? C401 C400 H40A 107.5 . . ? N3 C400 H40A 107.5 . . ? C407 C401 C402 120.6(3) . . ? C407 C401 C400 118.7(3) . . ? C402 C401 C400 120.7(3) . . ? C401 C402 C410 117.8(3) . . ? C401 C402 C403 123.3(3) . . ? C410 C402 C403 118.9(3) . . ? C404 C403 C402 125.4(3) . . ? C404 C403 Rh2 71.1(2) . . ? C402 C403 Rh2 114.2(2) . . ? C404 C403 H40B 113.0 . . ? C402 C403 H40B 113.0 . . ? Rh2 C403 H40B 113.0 . . ? C403 C404 C405 125.8(3) . . ? C403 C404 Rh2 72.7(2) . . ? C405 C404 Rh2 114.1(2) . . ? C403 C404 H40C 112.6 . . ? C405 C404 H40C 112.6 . . ? Rh2 C404 H40C 112.6 . . ? C406 C405 C411 119.1(3) . . ? C406 C405 C404 122.3(3) . . ? C411 C405 C404 118.7(3) . . ? C405 C406 C414 119.1(3) . . ? C405 C406 C400 121.9(3) . . ? C414 C406 C400 119.0(3) . . ? C401 C407 C408 120.4(4) . . ? C401 C407 H40D 119.8 . . ? C408 C407 H40D 119.8 . . ? C409 C408 C407 119.3(4) . . ? C409 C408 H40E 120.3 . . ? C407 C408 H40E 120.3 . . ? C410 C409 C408 120.3(4) . . ? C410 C409 H40F 119.8 . . ? C408 C409 H40F 119.8 . . ? C409 C410 C402 121.6(4) . . ? C409 C410 H41A 119.2 . . ? C402 C410 H41A 119.2 . . ? C412 C411 C405 121.1(4) . . ? C412 C411 H41B 119.4 . . ? C405 C411 H41B 119.4 . . ? C411 C412 C413 119.7(4) . . ? C411 C412 H41C 120.1 . . ? C413 C412 H41C 120.1 . . ? C412 C413 C414 120.4(4) . . ? C412 C413 H41D 119.8 . . ? C414 C413 H41D 119.8 . . ? C413 C414 C406 120.6(4) . . ? C413 C414 H41E 119.7 . . ? C406 C414 H41E 119.7 . . ? C506 C500 C501 108.5(3) . . ? C506 C500 N3 112.7(3) . . ? C501 C500 N3 112.8(3) . . ? C506 C500 H50A 107.5 . . ? C501 C500 H50A 107.5 . . ? N3 C500 H50A 107.5 . . ? C502 C501 C507 119.7(3) . . ? C502 C501 C500 121.0(3) . . ? C507 C501 C500 119.3(3) . . ? C510 C502 C501 118.5(3) . . ? C510 C502 C503 119.6(3) . . ? C501 C502 C503 121.7(3) . . ? C504 C503 C502 122.2(3) . . ? C504 C503 Rh2 70.28(19) . . ? C502 C503 Rh2 120.2(2) . . ? C504 C503 H50B 112.6 . . ? C502 C503 H50B 112.6 . . ? Rh2 C503 H50B 112.6 . . ? C503 C504 C505 125.2(3) . . ? C503 C504 Rh2 71.9(2) . . ? C505 C504 Rh2 114.8(2) . . ? C503 C504 H50C 112.8 . . ? C505 C504 H50C 112.8 . . ? Rh2 C504 H50C 112.8 . . ? C511 C505 C506 118.5(3) . . ? C511 C505 C504 118.9(3) . . ? C506 C505 C504 122.5(3) . . ? C514 C506 C505 119.7(3) . . ? C514 C506 C500 119.7(3) . . ? C505 C506 C500 120.4(3) . . ? C508 C507 C501 120.9(4) . . ? C508 C507 H50D 119.6 . . ? C501 C507 H50D 119.6 . . ? C507 C508 C509 119.4(4) . . ? C507 C508 H50E 120.3 . . ? C509 C508 H50E 120.3 . . ? C510 C509 C508 120.0(4) . . ? C510 C509 H50F 120.0 . . ? C508 C509 H50F 120.0 . . ? C509 C510 C502 121.4(4) . . ? C509 C510 H51A 119.3 . . ? C502 C510 H51A 119.3 . . ? C512 C511 C505 121.5(3) . . ? C512 C511 H51B 119.3 . . ? C505 C511 H51B 119.3 . . ? C511 C512 C513 119.8(3) . . ? C511 C512 H51C 120.1 . . ? C513 C512 H51C 120.1 . . ? C514 C513 C512 119.4(3) . . ? C514 C513 H51D 120.3 . . ? C512 C513 H51D 120.3 . . ? C513 C514 C506 121.0(3) . . ? C513 C514 H51E 119.5 . . ? C506 C514 H51E 119.5 . . ? C606 C600 C601 112.1(3) . . ? C606 C600 N4 112.0(3) . . ? C601 C600 N4 109.2(3) . . ? C606 C600 H60A 107.8 . . ? C601 C600 H60A 107.8 . . ? N4 C600 H60A 107.8 . . ? C602 C601 C607 119.3(3) . . ? C602 C601 C600 121.3(3) . . ? C607 C601 C600 119.4(3) . . ? C601 C602 C610 118.8(3) . . ? C601 C602 C603 122.8(3) . . ? C610 C602 C603 118.3(3) . . ? C604 C603 C602 125.4(3) . . ? C604 C603 Rh2 71.33(19) . . ? C602 C603 Rh2 114.4(2) . . ? C604 C603 H60B 113.0 . . ? C602 C603 H60B 113.0 . . ? Rh2 C603 H60B 113.0 . . ? C603 C604 C605 125.0(3) . . ? C603 C604 Rh2 73.65(19) . . ? C605 C604 Rh2 113.6(2) . . ? C603 C604 H60C 112.8 . . ? C605 C604 H60C 112.8 . . ? Rh2 C604 H60C 112.8 . . ? C611 C605 C606 119.3(3) . . ? C611 C605 C604 118.1(3) . . ? C606 C605 C604 122.6(3) . . ? C605 C606 C614 118.8(3) . . ? C605 C606 C600 121.5(3) . . ? C614 C606 C600 119.7(3) . . ? C608 C607 C601 120.4(4) . . ? C608 C607 H60D 119.8 . . ? C601 C607 H60D 119.8 . . ? C609 C608 C607 120.6(4) . . ? C609 C608 H60E 119.7 . . ? C607 C608 H60E 119.7 . . ? C608 C609 C610 119.5(4) . . ? C608 C609 H60F 120.3 . . ? C610 C609 H60F 120.3 . . ? C609 C610 C602 121.4(4) . . ? C609 C610 H61A 119.3 . . ? C602 C610 H61A 119.3 . . ? C612 C611 C605 120.9(3) . . ? C612 C611 H61B 119.5 . . ? C605 C611 H61B 119.6 . . ? C613 C612 C611 120.0(4) . . ? C613 C612 H61C 120.0 . . ? C611 C612 H61C 120.0 . . ? C612 C613 C614 120.0(3) . . ? C612 C613 H61D 120.0 . . ? C614 C613 H61D 120.0 . . ? C613 C614 C606 120.9(3) . . ? C613 C614 H61E 119.6 . . ? C606 C614 H61E 119.6 . . ? N5 C701 C700 175.5(10) . . ? C703 C702 H70D 109.5 . . ? C703 C702 H70E 109.5 . . ? H70D C702 H70E 109.5 . . ? C703 C702 H70F 109.4 . . ? H70D C702 H70F 109.5 . . ? H70E C702 H70F 109.5 . . ? N5 C703 C702 172(3) . . ? F5 C800 F4 108.1(4) . . ? F5 C800 F6 106.4(4) . . ? F4 C800 F6 107.0(4) . . ? F5 C800 S2 112.1(4) . . ? F4 C800 S2 111.6(3) . . ? F6 C800 S2 111.3(3) . . ? F1 C900 F2 109.1(6) . . ? F1 C900 F3 106.3(6) . . ? F2 C900 F3 107.2(7) . . ? F1 C900 S1 113.3(6) . . ? F2 C900 S1 111.5(5) . . ? F3 C900 S1 109.1(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Rh1 N1 C100 -60(9) . . . . ? C204 Rh1 N1 C100 -147.7(2) . . . . ? C103 Rh1 N1 C100 14.0(2) . . . . ? C203 Rh1 N1 C100 -110.6(2) . . . . ? C104 Rh1 N1 C100 -22.7(2) . . . . ? C303 Rh1 N1 C100 95.1(2) . . . . ? C304 Rh1 N1 C100 130.8(2) . . . . ? N2 Rh1 N1 C200 72(9) . . . . ? C204 Rh1 N1 C200 -15.7(2) . . . . ? C103 Rh1 N1 C200 146.0(2) . . . . ? C203 Rh1 N1 C200 21.3(2) . . . . ? C104 Rh1 N1 C200 109.2(2) . . . . ? C303 Rh1 N1 C200 -133.0(2) . . . . ? C304 Rh1 N1 C200 -97.2(2) . . . . ? N1 Rh1 N2 C300 175(100) . . . . ? C204 Rh1 N2 C300 -97.8(2) . . . . ? C103 Rh1 N2 C300 100.5(2) . . . . ? C203 Rh1 N2 C300 -134.9(3) . . . . ? C104 Rh1 N2 C300 137.2(2) . . . . ? C303 Rh1 N2 C300 19.4(2) . . . . ? C304 Rh1 N2 C300 -16.3(2) . . . . ? N4 Rh2 N3 C500 40(5) . . . . ? C504 Rh2 N3 C500 -8.5(2) . . . . ? C503 Rh2 N3 C500 29.1(2) . . . . ? C404 Rh2 N3 C500 118.4(2) . . . . ? C403 Rh2 N3 C500 154.7(2) . . . . ? C604 Rh2 N3 C500 -92.2(2) . . . . ? C603 Rh2 N3 C500 -127.2(2) . . . . ? N4 Rh2 N3 C400 -92(5) . . . . ? C504 Rh2 N3 C400 -140.5(2) . . . . ? C503 Rh2 N3 C400 -102.9(2) . . . . ? C404 Rh2 N3 C400 -13.5(2) . . . . ? C403 Rh2 N3 C400 22.7(2) . . . . ? C604 Rh2 N3 C400 135.8(2) . . . . ? C603 Rh2 N3 C400 100.8(2) . . . . ? N3 Rh2 N4 C600 -145(5) . . . . ? C504 Rh2 N4 C600 -96.5(3) . . . . ? C503 Rh2 N4 C600 -134.1(3) . . . . ? C404 Rh2 N4 C600 136.5(3) . . . . ? C403 Rh2 N4 C600 100.3(3) . . . . ? C604 Rh2 N4 C600 -12.8(3) . . . . ? C603 Rh2 N4 C600 22.2(2) . . . . ? C200 N1 C100 C106 -71.0(3) . . . . ? Rh1 N1 C100 C106 64.1(3) . . . . ? C200 N1 C100 C101 164.8(3) . . . . ? Rh1 N1 C100 C101 -60.1(3) . . . . ? C106 C100 C101 C107 112.8(3) . . . . ? N1 C100 C101 C107 -120.7(3) . . . . ? C106 C100 C101 C102 -63.3(4) . . . . ? N1 C100 C101 C102 63.2(4) . . . . ? C107 C101 C102 C110 1.6(5) . . . . ? C100 C101 C102 C110 177.7(3) . . . . ? C107 C101 C102 C103 179.9(3) . . . . ? C100 C101 C102 C103 -4.0(5) . . . . ? C110 C102 C103 C104 -143.1(3) . . . . ? C101 C102 C103 C104 38.6(5) . . . . ? C110 C102 C103 Rh1 132.6(3) . . . . ? C101 C102 C103 Rh1 -45.7(4) . . . . ? N2 Rh1 C103 C104 92.5(2) . . . . ? N1 Rh1 C103 C104 -86.8(2) . . . . ? C204 Rh1 C103 C104 8.4(5) . . . . ? C203 Rh1 C103 C104 3.9(2) . . . . ? C303 Rh1 C103 C104 -179.4(2) . . . . ? C304 Rh1 C103 C104 -179.54(19) . . . . ? N2 Rh1 C103 C102 -145.7(2) . . . . ? N1 Rh1 C103 C102 35.0(2) . . . . ? C204 Rh1 C103 C102 130.1(4) . . . . ? C203 Rh1 C103 C102 125.6(2) . . . . ? C104 Rh1 C103 C102 121.7(3) . . . . ? C303 Rh1 C103 C102 -57.7(2) . . . . ? C304 Rh1 C103 C102 -57.8(3) . . . . ? C102 C103 C104 C105 4.7(5) . . . . ? Rh1 C103 C104 C105 111.4(3) . . . . ? C102 C103 C104 Rh1 -106.7(3) . . . . ? N2 Rh1 C104 C103 -87.5(2) . . . . ? N1 Rh1 C104 C103 93.0(2) . . . . ? C204 Rh1 C104 C103 -176.77(19) . . . . ? C203 Rh1 C104 C103 -176.8(2) . . . . ? C303 Rh1 C104 C103 0.7(2) . . . . ? C304 Rh1 C104 C103 0.9(4) . . . . ? N2 Rh1 C104 C105 152.7(3) . . . . ? N1 Rh1 C104 C105 -26.8(2) . . . . ? C204 Rh1 C104 C105 63.4(3) . . . . ? C103 Rh1 C104 C105 -119.8(3) . . . . ? C203 Rh1 C104 C105 63.4(3) . . . . ? C303 Rh1 C104 C105 -119.1(2) . . . . ? C304 Rh1 C104 C105 -118.9(3) . . . . ? C103 C104 C105 C111 136.7(3) . . . . ? Rh1 C104 C105 C111 -138.0(3) . . . . ? C103 C104 C105 C106 -39.6(5) . . . . ? Rh1 C104 C105 C106 45.7(4) . . . . ? C111 C105 C106 C114 -5.0(5) . . . . ? C104 C105 C106 C114 171.3(3) . . . . ? C111 C105 C106 C100 177.9(3) . . . . ? C104 C105 C106 C100 -5.8(5) . . . . ? C101 C100 C106 C114 -106.3(3) . . . . ? N1 C100 C106 C114 129.1(3) . . . . ? C101 C100 C106 C105 70.8(4) . . . . ? N1 C100 C106 C105 -53.9(4) . . . . ? C102 C101 C107 C108 -0.7(5) . . . . ? C100 C101 C107 C108 -176.8(3) . . . . ? C101 C107 C108 C109 0.4(6) . . . . ? C107 C108 C109 C110 -1.1(6) . . . . ? C108 C109 C110 C102 2.1(6) . . . . ? C101 C102 C110 C109 -2.3(5) . . . . ? C103 C102 C110 C109 179.3(3) . . . . ? C106 C105 C111 C112 4.3(5) . . . . ? C104 C105 C111 C112 -172.1(3) . . . . ? C105 C111 C112 C113 -1.0(5) . . . . ? C111 C112 C113 C114 -1.5(6) . . . . ? C112 C113 C114 C106 0.7(6) . . . . ? C105 C106 C114 C113 2.6(5) . . . . ? C100 C106 C114 C113 179.7(3) . . . . ? C100 N1 C200 C206 -163.6(3) . . . . ? Rh1 N1 C200 C206 60.7(3) . . . . ? C100 N1 C200 C201 72.8(3) . . . . ? Rh1 N1 C200 C201 -62.9(3) . . . . ? C206 C200 C201 C202 -67.4(4) . . . . ? N1 C200 C201 C202 56.8(4) . . . . ? C206 C200 C201 C207 110.6(4) . . . . ? N1 C200 C201 C207 -125.2(3) . . . . ? C207 C201 C202 C210 2.6(5) . . . . ? C200 C201 C202 C210 -179.4(3) . . . . ? C207 C201 C202 C203 -176.2(3) . . . . ? C200 C201 C202 C203 1.8(5) . . . . ? C201 C202 C203 C204 41.0(5) . . . . ? C210 C202 C203 C204 -137.8(4) . . . . ? C201 C202 C203 Rh1 -43.0(4) . . . . ? C210 C202 C203 Rh1 138.2(3) . . . . ? N2 Rh1 C203 C204 89.1(2) . . . . ? N1 Rh1 C203 C204 -91.5(2) . . . . ? C103 Rh1 C203 C204 177.62(19) . . . . ? C104 Rh1 C203 C204 179.9(2) . . . . ? C303 Rh1 C203 C204 5.0(4) . . . . ? C304 Rh1 C203 C204 1.1(3) . . . . ? N2 Rh1 C203 C202 -152.5(3) . . . . ? N1 Rh1 C203 C202 26.9(3) . . . . ? C204 Rh1 C203 C202 118.4(4) . . . . ? C103 Rh1 C203 C202 -64.0(3) . . . . ? C104 Rh1 C203 C202 -61.7(3) . . . . ? C303 Rh1 C203 C202 123.4(3) . . . . ? C304 Rh1 C203 C202 119.5(3) . . . . ? C202 C203 C204 C205 -3.0(5) . . . . ? Rh1 C203 C204 C205 107.5(3) . . . . ? C202 C203 C204 Rh1 -110.5(3) . . . . ? N2 Rh1 C204 C203 -90.4(2) . . . . ? N1 Rh1 C204 C203 88.9(2) . . . . ? C103 Rh1 C204 C203 -6.2(5) . . . . ? C104 Rh1 C204 C203 -0.1(3) . . . . ? C303 Rh1 C204 C203 -177.6(2) . . . . ? C304 Rh1 C204 C203 -179.1(2) . . . . ? N2 Rh1 C204 C205 147.6(3) . . . . ? N1 Rh1 C204 C205 -33.1(3) . . . . ? C103 Rh1 C204 C205 -128.2(4) . . . . ? C203 Rh1 C204 C205 -122.0(4) . . . . ? C104 Rh1 C204 C205 -122.1(3) . . . . ? C303 Rh1 C204 C205 60.5(3) . . . . ? C304 Rh1 C204 C205 59.0(3) . . . . ? C203 C204 C205 C206 -40.2(5) . . . . ? Rh1 C204 C205 C206 44.8(4) . . . . ? C203 C204 C205 C212 140.6(4) . . . . ? Rh1 C204 C205 C212 -134.4(3) . . . . ? C212 C205 C206 C215 0.2(6) . . . . ? C204 C205 C206 C215 -179.1(4) . . . . ? C212 C205 C206 C200 -177.2(3) . . . . ? C204 C205 C206 C200 3.5(6) . . . . ? C201 C200 C206 C215 -114.4(4) . . . . ? N1 C200 C206 C215 119.8(4) . . . . ? C201 C200 C206 C205 63.0(4) . . . . ? N1 C200 C206 C205 -62.8(4) . . . . ? C202 C201 C207 C208 -2.0(5) . . . . ? C200 C201 C207 C208 180.0(3) . . . . ? C201 C207 C208 C209 0.0(6) . . . . ? C207 C208 C209 C210 1.3(6) . . . . ? C208 C209 C210 C202 -0.6(6) . . . . ? C201 C202 C210 C209 -1.4(5) . . . . ? C203 C202 C210 C209 177.5(3) . . . . ? C206 C205 C212 C213 0.4(6) . . . . ? C204 C205 C212 C213 179.7(4) . . . . ? C205 C212 C213 C214 -1.1(7) . . . . ? C212 C213 C214 C215 1.2(9) . . . . ? C205 C206 C215 C214 -0.1(8) . . . . ? C200 C206 C215 C214 177.4(5) . . . . ? C213 C214 C215 C206 -0.6(9) . . . . ? Rh1 N2 C300 C306 60.2(3) . . . . ? Rh1 N2 C300 C301 -63.1(3) . . . . ? C306 C300 C301 C307 111.2(4) . . . . ? N2 C300 C301 C307 -124.6(4) . . . . ? C306 C300 C301 C302 -65.1(4) . . . . ? N2 C300 C301 C302 59.1(4) . . . . ? C307 C301 C302 C310 1.2(6) . . . . ? C300 C301 C302 C310 177.5(3) . . . . ? C307 C301 C302 C303 -176.5(4) . . . . ? C300 C301 C302 C303 -0.2(5) . . . . ? C310 C302 C303 C304 -137.6(4) . . . . ? C301 C302 C303 C304 40.1(5) . . . . ? C310 C302 C303 Rh1 137.2(3) . . . . ? C301 C302 C303 Rh1 -45.1(4) . . . . ? N2 Rh1 C303 C304 -90.3(2) . . . . ? N1 Rh1 C303 C304 90.0(2) . . . . ? C204 Rh1 C303 C304 -2.5(2) . . . . ? C103 Rh1 C303 C304 -179.8(2) . . . . ? C203 Rh1 C303 C304 -5.9(4) . . . . ? C104 Rh1 C303 C304 179.81(19) . . . . ? N2 Rh1 C303 C302 30.7(3) . . . . ? N1 Rh1 C303 C302 -149.0(3) . . . . ? C204 Rh1 C303 C302 118.4(3) . . . . ? C103 Rh1 C303 C302 -58.8(3) . . . . ? C203 Rh1 C303 C302 115.0(3) . . . . ? C104 Rh1 C303 C302 -59.2(3) . . . . ? C304 Rh1 C303 C302 121.0(3) . . . . ? C302 C303 C304 C305 -1.2(6) . . . . ? Rh1 C303 C304 C305 107.6(3) . . . . ? C302 C303 C304 Rh1 -108.8(3) . . . . ? N2 Rh1 C304 C303 88.6(2) . . . . ? N1 Rh1 C304 C303 -91.6(2) . . . . ? C204 Rh1 C304 C303 177.7(2) . . . . ? C103 Rh1 C304 C303 0.2(2) . . . . ? C203 Rh1 C304 C303 177.1(2) . . . . ? C104 Rh1 C304 C303 -0.4(4) . . . . ? N2 Rh1 C304 C305 -32.6(2) . . . . ? N1 Rh1 C304 C305 147.3(2) . . . . ? C204 Rh1 C304 C305 56.6(2) . . . . ? C103 Rh1 C304 C305 -120.9(2) . . . . ? C203 Rh1 C304 C305 55.9(3) . . . . ? C104 Rh1 C304 C305 -121.5(3) . . . . ? C303 Rh1 C304 C305 -121.2(3) . . . . ? C303 C304 C305 C311 139.2(4) . . . . ? Rh1 C304 C305 C311 -136.2(3) . . . . ? C303 C304 C305 C306 -38.5(5) . . . . ? Rh1 C304 C305 C306 46.1(4) . . . . ? C311 C305 C306 C314 -1.5(5) . . . . ? C304 C305 C306 C314 176.1(3) . . . . ? C311 C305 C306 C300 -177.9(3) . . . . ? C304 C305 C306 C300 -0.2(5) . . . . ? C301 C300 C306 C314 -111.2(4) . . . . ? N2 C300 C306 C314 125.2(3) . . . . ? C301 C300 C306 C305 65.2(4) . . . . ? N2 C300 C306 C305 -58.4(4) . . . . ? C302 C301 C307 C308 -0.4(7) . . . . ? C300 C301 C307 C308 -176.8(4) . . . . ? C301 C307 C308 C309 -0.6(8) . . . . ? C307 C308 C309 C310 0.8(8) . . . . ? C308 C309 C310 C302 0.0(7) . . . . ? C301 C302 C310 C309 -1.1(6) . . . . ? C303 C302 C310 C309 176.8(4) . . . . ? C306 C305 C311 C312 1.8(5) . . . . ? C304 C305 C311 C312 -176.0(3) . . . . ? C305 C311 C312 C313 -1.2(5) . . . . ? C311 C312 C313 C314 0.3(6) . . . . ? C312 C313 C314 C306 0.0(6) . . . . ? C305 C306 C314 C313 0.7(6) . . . . ? C300 C306 C314 C313 177.1(4) . . . . ? C500 N3 C400 C406 -77.2(3) . . . . ? Rh2 N3 C400 C406 57.8(3) . . . . ? C500 N3 C400 C401 157.9(3) . . . . ? Rh2 N3 C400 C401 -67.1(3) . . . . ? C406 C400 C401 C407 115.1(4) . . . . ? N3 C400 C401 C407 -118.7(3) . . . . ? C406 C400 C401 C402 -64.7(4) . . . . ? N3 C400 C401 C402 61.5(4) . . . . ? C407 C401 C402 C410 2.5(5) . . . . ? C400 C401 C402 C410 -177.8(3) . . . . ? C407 C401 C402 C403 -178.7(3) . . . . ? C400 C401 C402 C403 1.0(5) . . . . ? C401 C402 C403 C404 37.4(5) . . . . ? C410 C402 C403 C404 -143.8(4) . . . . ? C401 C402 C403 Rh2 -45.9(4) . . . . ? C410 C402 C403 Rh2 132.9(3) . . . . ? N4 Rh2 C403 C404 86.5(2) . . . . ? N3 Rh2 C403 C404 -92.3(2) . . . . ? C504 Rh2 C403 C404 1.5(5) . . . . ? C503 Rh2 C403 C404 -5.2(3) . . . . ? C604 Rh2 C403 C404 175.7(2) . . . . ? C603 Rh2 C403 C404 173.4(2) . . . . ? N4 Rh2 C403 C402 -152.3(2) . . . . ? N3 Rh2 C403 C402 28.9(2) . . . . ? C504 Rh2 C403 C402 122.7(4) . . . . ? C503 Rh2 C403 C402 116.0(3) . . . . ? C404 Rh2 C403 C402 121.2(3) . . . . ? C604 Rh2 C403 C402 -63.1(3) . . . . ? C603 Rh2 C403 C402 -65.4(2) . . . . ? C402 C403 C404 C405 0.8(6) . . . . ? Rh2 C403 C404 C405 107.6(3) . . . . ? C402 C403 C404 Rh2 -106.8(3) . . . . ? N4 Rh2 C404 C403 -93.5(2) . . . . ? N3 Rh2 C404 C403 87.9(2) . . . . ? C504 Rh2 C404 C403 -179.5(2) . . . . ? C503 Rh2 C404 C403 175.8(2) . . . . ? C604 Rh2 C404 C403 -7.8(4) . . . . ? C603 Rh2 C404 C403 -7.1(2) . . . . ? N4 Rh2 C404 C405 144.5(3) . . . . ? N3 Rh2 C404 C405 -34.2(3) . . . . ? C504 Rh2 C404 C405 58.5(3) . . . . ? C503 Rh2 C404 C405 53.7(3) . . . . ? C403 Rh2 C404 C405 -122.1(4) . . . . ? C604 Rh2 C404 C405 -129.9(3) . . . . ? C603 Rh2 C404 C405 -129.2(3) . . . . ? C403 C404 C405 C406 -38.8(5) . . . . ? Rh2 C404 C405 C406 46.6(4) . . . . ? C403 C404 C405 C411 141.1(4) . . . . ? Rh2 C404 C405 C411 -133.5(3) . . . . ? C411 C405 C406 C414 -0.8(5) . . . . ? C404 C405 C406 C414 179.1(3) . . . . ? C411 C405 C406 C400 180.0(3) . . . . ? C404 C405 C406 C400 -0.1(5) . . . . ? C401 C400 C406 C405 64.6(4) . . . . ? N3 C400 C406 C405 -59.4(4) . . . . ? C401 C400 C406 C414 -114.6(3) . . . . ? N3 C400 C406 C414 121.4(3) . . . . ? C402 C401 C407 C408 -1.4(5) . . . . ? C400 C401 C407 C408 178.8(3) . . . . ? C401 C407 C408 C409 0.2(5) . . . . ? C407 C408 C409 C410 -0.2(6) . . . . ? C408 C409 C410 C402 1.3(6) . . . . ? C401 C402 C410 C409 -2.5(5) . . . . ? C403 C402 C410 C409 178.7(3) . . . . ? C406 C405 C411 C412 0.1(5) . . . . ? C404 C405 C411 C412 -179.8(3) . . . . ? C405 C411 C412 C413 -0.3(6) . . . . ? C411 C412 C413 C414 1.2(6) . . . . ? C412 C413 C414 C406 -2.0(6) . . . . ? C405 C406 C414 C413 1.8(5) . . . . ? C400 C406 C414 C413 -179.0(3) . . . . ? C400 N3 C500 C506 -170.0(3) . . . . ? Rh2 N3 C500 C506 55.0(3) . . . . ? C400 N3 C500 C501 66.7(3) . . . . ? Rh2 N3 C500 C501 -68.3(3) . . . . ? C506 C500 C501 C502 -72.9(4) . . . . ? N3 C500 C501 C502 52.7(4) . . . . ? C506 C500 C501 C507 104.6(4) . . . . ? N3 C500 C501 C507 -129.7(3) . . . . ? C507 C501 C502 C510 4.0(5) . . . . ? C500 C501 C502 C510 -178.5(3) . . . . ? C507 C501 C502 C503 -171.2(3) . . . . ? C500 C501 C502 C503 6.3(5) . . . . ? C510 C502 C503 C504 -133.2(4) . . . . ? C501 C502 C503 C504 41.9(5) . . . . ? C510 C502 C503 Rh2 142.3(3) . . . . ? C501 C502 C503 Rh2 -42.6(4) . . . . ? N4 Rh2 C503 C504 85.0(2) . . . . ? N3 Rh2 C503 C504 -95.3(2) . . . . ? C404 Rh2 C503 C504 173.8(2) . . . . ? C403 Rh2 C503 C504 176.86(19) . . . . ? C604 Rh2 C503 C504 -4.1(2) . . . . ? C603 Rh2 C503 C504 0.3(4) . . . . ? N4 Rh2 C503 C502 -158.5(3) . . . . ? N3 Rh2 C503 C502 21.2(3) . . . . ? C504 Rh2 C503 C502 116.5(4) . . . . ? C404 Rh2 C503 C502 -69.7(3) . . . . ? C403 Rh2 C503 C502 -66.6(3) . . . . ? C604 Rh2 C503 C502 112.4(3) . . . . ? C603 Rh2 C503 C502 116.8(3) . . . . ? C502 C503 C504 C505 -5.9(5) . . . . ? Rh2 C503 C504 C505 108.1(3) . . . . ? C502 C503 C504 Rh2 -113.9(3) . . . . ? N4 Rh2 C504 C503 -94.4(2) . . . . ? N3 Rh2 C504 C503 84.6(2) . . . . ? C404 Rh2 C504 C503 -7.8(3) . . . . ? C403 Rh2 C504 C503 -8.9(5) . . . . ? C604 Rh2 C504 C503 176.5(2) . . . . ? C603 Rh2 C504 C503 -179.85(19) . . . . ? N4 Rh2 C504 C505 144.5(2) . . . . ? N3 Rh2 C504 C505 -36.5(2) . . . . ? C503 Rh2 C504 C505 -121.1(3) . . . . ? C404 Rh2 C504 C505 -128.9(2) . . . . ? C403 Rh2 C504 C505 -129.9(4) . . . . ? C604 Rh2 C504 C505 55.4(2) . . . . ? C603 Rh2 C504 C505 59.1(3) . . . . ? C503 C504 C505 C511 139.2(4) . . . . ? Rh2 C504 C505 C511 -136.1(3) . . . . ? C503 C504 C505 C506 -43.3(5) . . . . ? Rh2 C504 C505 C506 41.4(4) . . . . ? C511 C505 C506 C514 3.2(5) . . . . ? C504 C505 C506 C514 -174.3(3) . . . . ? C511 C505 C506 C500 -172.3(3) . . . . ? C504 C505 C506 C500 10.2(5) . . . . ? C501 C500 C506 C514 -115.0(3) . . . . ? N3 C500 C506 C514 119.3(3) . . . . ? C501 C500 C506 C505 60.5(4) . . . . ? N3 C500 C506 C505 -65.2(4) . . . . ? C502 C501 C507 C508 -2.1(5) . . . . ? C500 C501 C507 C508 -179.6(3) . . . . ? C501 C507 C508 C509 -1.1(6) . . . . ? C507 C508 C509 C510 2.3(6) . . . . ? C508 C509 C510 C502 -0.3(6) . . . . ? C501 C502 C510 C509 -2.8(5) . . . . ? C503 C502 C510 C509 172.4(3) . . . . ? C506 C505 C511 C512 -0.8(5) . . . . ? C504 C505 C511 C512 176.8(3) . . . . ? C505 C511 C512 C513 -2.5(5) . . . . ? C511 C512 C513 C514 3.4(6) . . . . ? C512 C513 C514 C506 -1.0(6) . . . . ? C505 C506 C514 C513 -2.3(5) . . . . ? C500 C506 C514 C513 173.2(3) . . . . ? Rh2 N4 C600 C606 57.9(3) . . . . ? Rh2 N4 C600 C601 -66.8(3) . . . . ? C606 C600 C601 C602 -63.3(4) . . . . ? N4 C600 C601 C602 61.5(4) . . . . ? C606 C600 C601 C607 117.0(4) . . . . ? N4 C600 C601 C607 -118.3(3) . . . . ? C607 C601 C602 C610 -0.9(5) . . . . ? C600 C601 C602 C610 179.3(3) . . . . ? C607 C601 C602 C603 178.8(3) . . . . ? C600 C601 C602 C603 -1.0(5) . . . . ? C601 C602 C603 C604 39.3(5) . . . . ? C610 C602 C603 C604 -141.0(4) . . . . ? C601 C602 C603 Rh2 -44.4(4) . . . . ? C610 C602 C603 Rh2 135.3(3) . . . . ? N4 Rh2 C603 C604 -91.9(2) . . . . ? N3 Rh2 C603 C604 87.8(2) . . . . ? C504 Rh2 C603 C604 -6.3(2) . . . . ? C503 Rh2 C603 C604 -6.5(4) . . . . ? C404 Rh2 C603 C604 -179.38(19) . . . . ? C403 Rh2 C603 C604 176.3(2) . . . . ? N4 Rh2 C603 C602 29.3(3) . . . . ? N3 Rh2 C603 C602 -151.0(2) . . . . ? C504 Rh2 C603 C602 114.9(3) . . . . ? C503 Rh2 C603 C602 114.7(3) . . . . ? C404 Rh2 C603 C602 -58.2(3) . . . . ? C403 Rh2 C603 C602 -62.4(3) . . . . ? C604 Rh2 C603 C602 121.2(3) . . . . ? C602 C603 C604 C605 0.6(5) . . . . ? Rh2 C603 C604 C605 107.7(3) . . . . ? C602 C603 C604 Rh2 -107.1(3) . . . . ? N4 Rh2 C604 C603 86.8(2) . . . . ? N3 Rh2 C604 C603 -94.2(2) . . . . ? C504 Rh2 C604 C603 174.4(2) . . . . ? C503 Rh2 C604 C603 176.92(19) . . . . ? C404 Rh2 C604 C603 1.1(3) . . . . ? C403 Rh2 C604 C603 -3.9(2) . . . . ? N4 Rh2 C604 C605 -34.8(2) . . . . ? N3 Rh2 C604 C605 144.2(2) . . . . ? C504 Rh2 C604 C605 52.8(2) . . . . ? C503 Rh2 C604 C605 55.3(3) . . . . ? C404 Rh2 C604 C605 -120.5(3) . . . . ? C403 Rh2 C604 C605 -125.5(2) . . . . ? C603 Rh2 C604 C605 -121.6(3) . . . . ? C603 C604 C605 C611 139.8(4) . . . . ? Rh2 C604 C605 C611 -134.1(3) . . . . ? C603 C604 C605 C606 -41.2(5) . . . . ? Rh2 C604 C605 C606 44.8(4) . . . . ? C611 C605 C606 C614 1.4(5) . . . . ? C604 C605 C606 C614 -177.6(3) . . . . ? C611 C605 C606 C600 -177.6(3) . . . . ? C604 C605 C606 C600 3.4(5) . . . . ? C601 C600 C606 C605 62.0(4) . . . . ? N4 C600 C606 C605 -61.1(4) . . . . ? C601 C600 C606 C614 -117.0(3) . . . . ? N4 C600 C606 C614 119.9(3) . . . . ? C602 C601 C607 C608 1.6(5) . . . . ? C600 C601 C607 C608 -178.6(3) . . . . ? C601 C607 C608 C609 -0.9(6) . . . . ? C607 C608 C609 C610 -0.5(6) . . . . ? C608 C609 C610 C602 1.1(6) . . . . ? C601 C602 C610 C609 -0.4(5) . . . . ? C603 C602 C610 C609 179.8(3) . . . . ? C606 C605 C611 C612 1.2(5) . . . . ? C604 C605 C611 C612 -179.8(3) . . . . ? C605 C611 C612 C613 -2.9(6) . . . . ? C611 C612 C613 C614 1.9(6) . . . . ? C612 C613 C614 C606 0.7(6) . . . . ? C605 C606 C614 C613 -2.4(5) . . . . ? C600 C606 C614 C613 176.6(3) . . . . ? C703 N5 C701 C700 -169(10) . . . . ? C701 N5 C703 C702 -136(26) . . . . ? O4 S2 C800 F5 -174.3(3) . . . . ? O6 S2 C800 F5 64.2(4) . . . . ? O5 S2 C800 F5 -56.6(4) . . . . ? O4 S2 C800 F4 -52.8(4) . . . . ? O6 S2 C800 F4 -174.3(4) . . . . ? O5 S2 C800 F4 64.8(4) . . . . ? O4 S2 C800 F6 66.6(4) . . . . ? O6 S2 C800 F6 -54.9(4) . . . . ? O5 S2 C800 F6 -175.7(4) . . . . ? O2 S1 C900 F1 -176.9(5) . . . . ? O1 S1 C900 F1 56.9(6) . . . . ? O3 S1 C900 F1 -61.4(5) . . . . ? O2 S1 C900 F2 -53.3(7) . . . . ? O1 S1 C900 F2 -179.6(6) . . . . ? O3 S1 C900 F2 62.2(7) . . . . ? O2 S1 C900 F3 64.9(6) . . . . ? O1 S1 C900 F3 -61.4(6) . . . . ? O3 S1 C900 F3 -179.6(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================== # If more than one structure is reported, the remaining sections should be # completed per structure. For each data set, replace the '?' in the # data_? line below by a unique identifier. data_Rh_Amide _database_code_depnum_ccdc_archive 'CCDC 244150' #============================================================================== # CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C52 H50 N2 O Rh' _chemical_formula_sum 'C52 H50 N2 O Rh' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 821.85 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M I-4 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 35.519(2) _cell_length_b 35.519(2) _cell_length_c 12.8788(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 16248(2) _cell_formula_units_Z 16 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'rod-like crystal' _exptl_crystal_colour red _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.344 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6864 _exptl_absorpt_coefficient_mu 0.462 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details Sadabs #============================================================================== # EXPERIMENTAL DATA _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 'Bruker SMART with CCD detector' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 42552 _diffrn_reflns_av_R_equivalents 0.0966 _diffrn_reflns_av_sigmaI/netI 0.0782 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 0.81 _diffrn_reflns_theta_max 21.97 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 21.97 _diffrn_measured_fraction_theta_full 0.999 _reflns_number_total 9939 _reflns_number_gt 8708 _reflns_threshold_expression >2sigma(I) #============================================================================== # REFINEMENT DATA _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^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 9939 _refine_ls_number_parameters 1002 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0668 _refine_ls_R_factor_gt 0.0567 _refine_ls_wR_factor_ref 0.1226 _refine_ls_wR_factor_gt 0.1181 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_restrained_S_all 1.082 _refine_ls_shift/su_max 0.304 _refine_ls_shift/su_mean 0.007 _refine_diff_density_max 0.569 _refine_diff_density_min -0.525 _refine_diff_density_rms 0.081 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source ? ? ? ? ? _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep32 for Windows' _computing_publication_material ? #============================================================================== # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 0.111870(19) 0.105108(19) 0.04841(5) 0.02106(18) Uani 1 1 d . . . N1 N 0.1493(2) 0.0815(2) 0.1512(5) 0.0242(18) Uani 1 1 d . . . O1 O 0.5417(3) 0.1792(3) -0.3179(7) 0.101(4) Uani 1 1 d . . . N2 N 0.07560(19) 0.13128(19) -0.0619(6) 0.0287(18) Uani 1 1 d . . . H2A H 0.0634 0.1124 -0.0973 0.034 Uiso 1 1 calc R . . H2B H 0.0576 0.1443 -0.0252 0.034 Uiso 1 1 calc R . . Rh2 Rh 0.608332(19) 0.105869(19) 0.22516(5) 0.01984(18) Uani 1 1 d . . . O2 O 0.0349(4) 0.1845(4) -0.4183(8) 0.146(5) Uani 1 1 d . . . N3 N 0.6419(2) 0.08989(19) 0.1020(5) 0.0243(18) Uani 1 1 d . . . N4 N 0.5747(2) 0.1219(2) 0.3531(5) 0.0303(19) Uani 1 1 d . . . H4A H 0.5545 0.1352 0.3275 0.036 Uiso 1 1 calc R . . H4B H 0.5653 0.1002 0.3823 0.036 Uiso 1 1 calc R . . C100 C 0.1452(2) 0.0938(3) 0.2595(7) 0.031(2) Uani 1 1 d . . . H100 H 0.1662 0.0815 0.2985 0.038 Uiso 1 1 calc R . . C101 C 0.1497(3) 0.1349(3) 0.2776(7) 0.035(2) Uani 1 1 d . . . C102 C 0.1246(2) 0.1603(3) 0.2313(7) 0.030(2) Uani 1 1 d . . . C103 C 0.0947(3) 0.1479(3) 0.1631(7) 0.037(3) Uani 1 1 d . . . H103 H 0.0806 0.1693 0.1310 0.044 Uiso 1 1 calc R . . C104 C 0.0721(2) 0.1154(3) 0.1763(7) 0.031(2) Uani 1 1 d . . . H104 H 0.0456 0.1190 0.1518 0.037 Uiso 1 1 calc R . . C105 C 0.0746(3) 0.0916(2) 0.2670(8) 0.036(3) Uani 1 1 d . . . C106 C 0.1088(3) 0.0824(3) 0.3162(7) 0.033(2) Uani 1 1 d . . . C107 C 0.1767(3) 0.1494(3) 0.3450(8) 0.052(3) Uani 1 1 d . . . H107 H 0.1938 0.1326 0.3776 0.062 Uiso 1 1 calc R . . C108 C 0.1792(4) 0.1875(3) 0.3659(9) 0.070(4) Uani 1 1 d . . . H108 H 0.1977 0.1965 0.4130 0.084 Uiso 1 1 calc R . . C109 C 0.1558(4) 0.2117(4) 0.3203(9) 0.059(3) Uani 1 1 d . . . H109 H 0.1584 0.2379 0.3341 0.071 Uiso 1 1 calc R . . C110 C 0.1279(3) 0.1996(3) 0.2531(7) 0.042(3) Uani 1 1 d . . . H110 H 0.1112 0.2172 0.2219 0.051 Uiso 1 1 calc R . . C111 C 0.0423(3) 0.0782(3) 0.3200(9) 0.053(3) Uani 1 1 d . . . H111 H 0.0183 0.0830 0.2906 0.064 Uiso 1 1 calc R . . C112 C 0.0441(4) 0.0587(3) 0.4118(9) 0.053(3) Uani 1 1 d . . . H112 H 0.0216 0.0498 0.4437 0.064 Uiso 1 1 calc R . . C113 C 0.0785(4) 0.0521(3) 0.4575(9) 0.061(3) Uani 1 1 d . . . H113 H 0.0805 0.0398 0.5228 0.073 Uiso 1 1 calc R . . C114 C 0.1089(3) 0.0637(3) 0.4061(7) 0.046(3) Uani 1 1 d . . . H114 H 0.1327 0.0581 0.4360 0.055 Uiso 1 1 calc R . . C200 C 0.1520(2) 0.0400(2) 0.1472(6) 0.022(2) Uani 1 1 d . . . H200 H 0.1708 0.0327 0.2013 0.026 Uiso 1 1 calc R . . C201 C 0.1159(2) 0.0172(2) 0.1717(6) 0.018(2) Uani 1 1 d . . . C202 C 0.0838(2) 0.0249(2) 0.1100(6) 0.017(2) Uani 1 1 d . . . C203 C 0.0840(3) 0.0508(2) 0.0225(6) 0.026(2) Uani 1 1 d . . . H203 H 0.0587 0.0536 -0.0102 0.032 Uiso 1 1 calc R . . C204 C 0.1135(2) 0.0539(2) -0.0498(8) 0.026(2) Uani 1 1 d . . . H204 H 0.1046 0.0583 -0.1225 0.031 Uiso 1 1 calc R . . C205 C 0.1481(2) 0.0329(2) -0.0444(7) 0.023(2) Uani 1 1 d . . . C206 C 0.1673(3) 0.0260(2) 0.0458(8) 0.029(2) Uani 1 1 d . . . C207 C 0.1146(2) -0.0091(2) 0.2491(7) 0.027(2) Uani 1 1 d . . . H207 H 0.1366 -0.0143 0.2888 0.032 Uiso 1 1 calc R . . C208 C 0.0814(3) -0.0282(2) 0.2701(8) 0.034(2) Uani 1 1 d . . . H208 H 0.0806 -0.0462 0.3245 0.041 Uiso 1 1 calc R . . C209 C 0.0502(3) -0.0212(3) 0.2130(7) 0.034(2) Uani 1 1 d . . . H209 H 0.0278 -0.0348 0.2269 0.041 Uiso 1 1 calc R . . C210 C 0.0505(2) 0.0057(2) 0.1342(7) 0.026(2) Uani 1 1 d . . . H210 H 0.0280 0.0110 0.0969 0.031 Uiso 1 1 calc R . . C211 C 0.1634(2) 0.0187(2) -0.1384(7) 0.025(2) Uani 1 1 d . . . H211 H 0.1512 0.0238 -0.2026 0.030 Uiso 1 1 calc R . . C212 C 0.1956(3) -0.0022(3) -0.1367(8) 0.041(3) Uani 1 1 d . . . H212 H 0.2058 -0.0110 -0.2004 0.049 Uiso 1 1 calc R . . C213 C 0.2137(3) -0.0108(3) -0.0452(9) 0.039(2) Uani 1 1 d . . . H213 H 0.2355 -0.0264 -0.0449 0.047 Uiso 1 1 calc R . . C214 C 0.1994(2) 0.0037(2) 0.0463(8) 0.031(2) Uani 1 1 d . . . H214 H 0.2116 -0.0017 0.1102 0.037 Uiso 1 1 calc R . . C300 C 0.0916(3) 0.1581(3) -0.1422(7) 0.036(3) Uani 1 1 d . . . H300 H 0.0704 0.1671 -0.1866 0.043 Uiso 1 1 calc R . . C301 C 0.1097(3) 0.1919(2) -0.0925(7) 0.036(2) Uani 1 1 d . . . C302 C 0.1393(2) 0.1874(3) -0.0231(6) 0.028(2) Uani 1 1 d . . . C303 C 0.1556(2) 0.1499(2) 0.0081(7) 0.025(2) Uani 1 1 d . . . H303 H 0.1761 0.1520 0.0610 0.029 Uiso 1 1 calc R . . C304 C 0.1606(3) 0.1199(2) -0.0599(7) 0.026(2) Uani 1 1 d . . . H304 H 0.1839 0.1051 -0.0447 0.031 Uiso 1 1 calc R . . C305 C 0.1516(3) 0.1210(2) -0.1696(7) 0.027(2) Uani 1 1 d . . . C306 C 0.1191(3) 0.1378(2) -0.2105(7) 0.025(2) Uani 1 1 d . . . C307 C 0.0973(3) 0.2273(3) -0.1206(8) 0.047(3) Uani 1 1 d . . . H307 H 0.0773 0.2297 -0.1694 0.056 Uiso 1 1 calc R . . C308 C 0.1134(3) 0.2594(3) -0.0784(8) 0.048(3) Uani 1 1 d . . . H308 H 0.1045 0.2838 -0.0961 0.058 Uiso 1 1 calc R . . C309 C 0.1426(3) 0.2546(3) -0.0107(9) 0.053(3) Uani 1 1 d . . . H309 H 0.1541 0.2764 0.0180 0.063 Uiso 1 1 calc R . . C310 C 0.1563(3) 0.2197(3) 0.0181(8) 0.047(3) Uani 1 1 d . . . H310 H 0.1768 0.2177 0.0651 0.056 Uiso 1 1 calc R . . C311 C 0.1771(3) 0.1033(2) -0.2368(8) 0.036(3) Uani 1 1 d . . . H311 H 0.1986 0.0908 -0.2099 0.043 Uiso 1 1 calc R . . C312 C 0.1705(3) 0.1043(3) -0.3460(8) 0.048(3) Uani 1 1 d . . . H312 H 0.1881 0.0930 -0.3920 0.057 Uiso 1 1 calc R . . C313 C 0.1390(4) 0.1212(3) -0.3849(9) 0.059(3) Uani 1 1 d . . . H313 H 0.1346 0.1216 -0.4577 0.071 Uiso 1 1 calc R . . C314 C 0.1133(3) 0.1382(3) -0.3167(8) 0.045(3) Uani 1 1 d . . . H314 H 0.0915 0.1503 -0.3439 0.053 Uiso 1 1 calc R . . C400 C 0.6503(2) 0.0493(2) 0.0924(6) 0.025(2) Uani 1 1 d . . . H400 H 0.6672 0.0464 0.0309 0.030 Uiso 1 1 calc R . . C401 C 0.6708(2) 0.0328(2) 0.1835(7) 0.022(2) Uani 1 1 d . . . C402 C 0.6554(2) 0.0346(2) 0.2851(7) 0.023(2) Uani 1 1 d . . . C403 C 0.6181(3) 0.0528(3) 0.3022(6) 0.027(2) Uani 1 1 d . . . H403 H 0.6110 0.0535 0.3773 0.033 Uiso 1 1 calc R . . C404 C 0.5864(2) 0.0487(2) 0.2363(7) 0.025(2) Uani 1 1 d . . . H404 H 0.5621 0.0473 0.2754 0.030 Uiso 1 1 calc R . . C405 C 0.5859(3) 0.0265(3) 0.1403(6) 0.027(2) Uani 1 1 d . . . C406 C 0.6168(2) 0.0253(2) 0.0732(6) 0.020(2) Uani 1 1 d . . . C407 C 0.7046(3) 0.0147(3) 0.1702(7) 0.035(2) Uani 1 1 d . . . H407 H 0.7158 0.0141 0.1033 0.042 Uiso 1 1 calc R . . C408 C 0.7227(3) -0.0024(3) 0.2525(8) 0.042(3) Uani 1 1 d . . . H408 H 0.7454 -0.0158 0.2403 0.051 Uiso 1 1 calc R . . C409 C 0.7084(3) -0.0004(3) 0.3525(8) 0.033(2) Uani 1 1 d . . . H409 H 0.7213 -0.0116 0.4093 0.039 Uiso 1 1 calc R . . C410 C 0.6749(2) 0.0185(2) 0.3665(7) 0.027(2) Uani 1 1 d . . . H410 H 0.6648 0.0205 0.4346 0.032 Uiso 1 1 calc R . . C411 C 0.5535(3) 0.0064(2) 0.1151(7) 0.032(2) Uani 1 1 d . . . H411 H 0.5321 0.0087 0.1591 0.038 Uiso 1 1 calc R . . C412 C 0.5510(3) -0.0163(3) 0.0307(8) 0.040(3) Uani 1 1 d . . . H412 H 0.5287 -0.0301 0.0160 0.048 Uiso 1 1 calc R . . C413 C 0.5828(3) -0.0188(3) -0.0342(8) 0.049(3) Uani 1 1 d . . . H413 H 0.5821 -0.0347 -0.0934 0.059 Uiso 1 1 calc R . . C414 C 0.6149(3) 0.0014(3) -0.0130(7) 0.030(2) Uani 1 1 d . . . H414 H 0.6361 -0.0008 -0.0576 0.036 Uiso 1 1 calc R . . C500 C 0.6297(2) 0.1044(2) -0.0016(6) 0.021(2) Uani 1 1 d . . . H500 H 0.6479 0.0944 -0.0539 0.026 Uiso 1 1 calc R . . C501 C 0.5911(3) 0.0936(2) -0.0384(6) 0.027(2) Uani 1 1 d . . . C502 C 0.5591(2) 0.1003(2) 0.0209(6) 0.022(2) Uani 1 1 d . . . C503 C 0.5622(2) 0.1205(2) 0.1209(6) 0.024(2) Uani 1 1 d . . . H503 H 0.5375 0.1223 0.1578 0.029 Uiso 1 1 calc R . . C504 C 0.5853(2) 0.1536(2) 0.1356(7) 0.028(2) Uani 1 1 d . . . H504 H 0.5731 0.1732 0.1800 0.034 Uiso 1 1 calc R . . C505 C 0.6092(3) 0.1690(2) 0.0557(8) 0.032(2) Uani 1 1 d . . . C506 C 0.6315(2) 0.1466(3) -0.0085(6) 0.024(2) Uiso 1 1 d . . . C507 C 0.5858(3) 0.0757(2) -0.1364(7) 0.034(2) Uani 1 1 d . . . H507 H 0.6072 0.0697 -0.1778 0.040 Uiso 1 1 calc R . . C508 C 0.5507(3) 0.0668(3) -0.1719(7) 0.037(3) Uani 1 1 d . . . H508 H 0.5477 0.0561 -0.2390 0.045 Uiso 1 1 calc R . . C509 C 0.5195(3) 0.0733(3) -0.1114(7) 0.038(3) Uani 1 1 d . . . H509 H 0.4952 0.0663 -0.1353 0.046 Uiso 1 1 calc R . . C510 C 0.5238(2) 0.0900(2) -0.0154(6) 0.022(2) Uani 1 1 d . . . H510 H 0.5023 0.0945 0.0264 0.026 Uiso 1 1 calc R . . C511 C 0.6107(3) 0.2092(3) 0.0491(8) 0.042(3) Uani 1 1 d . . . H511 H 0.5958 0.2243 0.0942 0.051 Uiso 1 1 calc R . . C512 C 0.6337(3) 0.2256(3) -0.0229(8) 0.053(3) Uani 1 1 d . . . H512 H 0.6356 0.2523 -0.0263 0.064 Uiso 1 1 calc R . . C513 C 0.6540(3) 0.2040(3) -0.0896(9) 0.054(3) Uani 1 1 d . . . H513 H 0.6686 0.2159 -0.1421 0.065 Uiso 1 1 calc R . . C514 C 0.6541(2) 0.1647(3) -0.0830(7) 0.040(3) Uani 1 1 d . . . H514 H 0.6694 0.1502 -0.1286 0.048 Uiso 1 1 calc R . . C600 C 0.5918(3) 0.1448(3) 0.4388(8) 0.041(3) Uani 1 1 d . . . H600 H 0.5720 0.1487 0.4931 0.049 Uiso 1 1 calc R . . C601 C 0.6249(3) 0.1249(3) 0.4895(8) 0.033(3) Uani 1 1 d . . . C602 C 0.6571(3) 0.1147(2) 0.4327(7) 0.028(2) Uani 1 1 d . . . C603 C 0.6604(2) 0.1225(3) 0.3201(7) 0.024(2) Uani 1 1 d . . . H603 H 0.6841 0.1118 0.2902 0.029 Uiso 1 1 calc R . . C604 C 0.6490(2) 0.1545(2) 0.2688(7) 0.027(2) Uani 1 1 d . . . H604 H 0.6662 0.1622 0.2111 0.033 Uiso 1 1 calc R . . C605 C 0.6303(3) 0.1866(3) 0.3214(7) 0.038(3) Uiso 1 1 d . . . C606 C 0.6029(3) 0.1837(3) 0.3956(9) 0.049(3) Uani 1 1 d . . . C607 C 0.6240(3) 0.1184(3) 0.5953(8) 0.044(3) Uani 1 1 d . . . H607 H 0.6021 0.1251 0.6336 0.053 Uiso 1 1 calc R . . C608 C 0.6540(3) 0.1023(3) 0.6459(7) 0.050(3) Uani 1 1 d . . . H608 H 0.6532 0.0983 0.7188 0.060 Uiso 1 1 calc R . . C609 C 0.6850(3) 0.0921(3) 0.5896(8) 0.044(3) Uani 1 1 d . . . H609 H 0.7058 0.0808 0.6242 0.052 Uiso 1 1 calc R . . C610 C 0.6869(3) 0.0978(3) 0.4855(7) 0.035(3) Uani 1 1 d . . . H610 H 0.7087 0.0902 0.4483 0.041 Uiso 1 1 calc R . . C611 C 0.6398(3) 0.2231(3) 0.2839(9) 0.055(3) Uani 1 1 d . . . H611 H 0.6579 0.2264 0.2303 0.066 Uiso 1 1 calc R . . C612 C 0.6211(4) 0.2544(3) 0.3297(11) 0.066(4) Uani 1 1 d . . . H612 H 0.6275 0.2792 0.3079 0.079 Uiso 1 1 calc R . . C613 C 0.5940(4) 0.2495(4) 0.4053(11) 0.075(4) Uani 1 1 d . . . H613 H 0.5817 0.2709 0.4340 0.090 Uiso 1 1 calc R . . C614 C 0.5847(3) 0.2141(3) 0.4397(10) 0.060(3) Uani 1 1 d . . . H614 H 0.5662 0.2106 0.4922 0.072 Uiso 1 1 calc R . . C700 C 0.0248(8) 0.1604(7) -0.5153(16) 0.248(18) Uani 1 1 d . . . H70G H 0.0328 0.1340 -0.5050 0.298 Uiso 1 1 calc R . . H70H H -0.0026 0.1609 -0.5280 0.298 Uiso 1 1 calc R . . C701 C 0.0559(5) 0.2122(4) -0.4638(16) 0.115(7) Uani 1 1 d . . . H70A H 0.0527 0.2363 -0.4263 0.137 Uiso 1 1 calc R . . H70B H 0.0830 0.2054 -0.4629 0.137 Uiso 1 1 calc R . . C702 C 0.0437(11) 0.2153(6) -0.5603(16) 0.28(2) Uani 1 1 d . . . H70C H 0.0624 0.2275 -0.6064 0.341 Uiso 1 1 calc R . . H70D H 0.0193 0.2286 -0.5647 0.341 Uiso 1 1 calc R . . C703 C 0.0400(8) 0.1730(5) -0.5811(13) 0.223(16) Uani 1 1 d . . . H70E H 0.0259 0.1687 -0.6463 0.268 Uiso 1 1 calc R . . H70F H 0.0652 0.1614 -0.5880 0.268 Uiso 1 1 calc R . . C800 C 0.5163(8) 0.1705(7) -0.2471(16) 0.30(2) Uani 1 1 d . . . H80E H 0.5168 0.1430 -0.2346 0.358 Uiso 1 1 calc R . . H80F H 0.4910 0.1773 -0.2730 0.358 Uiso 1 1 calc R . . C801 C 0.5233(5) 0.1896(5) -0.1535(11) 0.110(6) Uani 1 1 d . . . H80A H 0.5377 0.1735 -0.1046 0.132 Uiso 1 1 calc R . . H80B H 0.4995 0.1974 -0.1200 0.132 Uiso 1 1 calc R . . C802 C 0.5459(5) 0.2229(5) -0.1866(11) 0.114(6) Uani 1 1 d . . . H80C H 0.5299 0.2446 -0.2060 0.136 Uiso 1 1 calc R . . H80D H 0.5645 0.2306 -0.1337 0.136 Uiso 1 1 calc R . . C803 C 0.5632(5) 0.2052(8) -0.2759(15) 0.238(17) Uani 1 1 d . . . H80G H 0.5688 0.2247 -0.3285 0.286 Uiso 1 1 calc R . . H80H H 0.5873 0.1937 -0.2544 0.286 Uiso 1 1 calc R . . C900 C 0.1692(6) 0.2363(7) -0.3592(15) 0.193(12) Uani 1 1 d D . . H90L H 0.1681 0.2093 -0.3747 0.290 Uiso 1 1 calc R . . H90M H 0.1624 0.2506 -0.4215 0.290 Uiso 1 1 calc R . . H90N H 0.1515 0.2422 -0.3032 0.290 Uiso 1 1 calc R . . C901 C 0.2094(10) 0.2469(8) -0.325(3) 0.42(4) Uani 1 1 d D . . H90C H 0.2259 0.2504 -0.3862 0.504 Uiso 1 1 calc R . . H90D H 0.2092 0.2705 -0.2841 0.504 Uiso 1 1 calc R . . C902 C 0.2232(12) 0.2139(7) -0.258(4) 0.91(11) Uani 1 1 d D . . H90E H 0.2009 0.2028 -0.2236 1.093 Uiso 1 1 calc R . . H90F H 0.2332 0.1944 -0.3061 1.093 Uiso 1 1 calc R . . C903 C 0.2530(12) 0.2211(10) -0.175(2) 0.87(11) Uani 1 1 d D . . H90J H 0.2459 0.2416 -0.1270 1.049 Uiso 1 1 calc R . . H90K H 0.2782 0.2261 -0.2051 1.049 Uiso 1 1 calc R . . C904 C 0.2503(6) 0.1821(8) -0.125(2) 0.203(13) Uani 1 1 d D . . H90A H 0.2489 0.1612 -0.1761 0.244 Uiso 1 1 calc R . . H90B H 0.2299 0.1800 -0.0730 0.244 Uiso 1 1 calc R . . C905 C 0.2898(5) 0.1873(7) -0.077(2) 0.230(18) Uani 1 1 d D . . H90G H 0.3071 0.1968 -0.1301 0.345 Uiso 1 1 calc R . . H90H H 0.2989 0.1631 -0.0507 0.345 Uiso 1 1 calc R . . H90I H 0.2883 0.2054 -0.0197 0.345 Uiso 1 1 calc R . . 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 0.0171(4) 0.0186(4) 0.0275(4) -0.0008(3) -0.0051(3) 0.0003(3) N1 0.026(4) 0.028(5) 0.019(4) 0.006(3) 0.000(3) -0.002(3) O1 0.101(8) 0.142(10) 0.062(6) -0.052(6) 0.024(6) -0.030(7) N2 0.029(4) 0.020(4) 0.038(5) -0.002(4) -0.006(4) 0.005(3) Rh2 0.0162(4) 0.0187(4) 0.0247(3) -0.0013(3) 0.0033(3) -0.0004(3) O2 0.214(14) 0.159(12) 0.065(7) -0.002(7) 0.047(8) -0.077(10) N3 0.021(4) 0.019(4) 0.033(4) 0.006(3) 0.003(3) -0.001(3) N4 0.028(5) 0.030(5) 0.033(5) -0.014(4) -0.001(3) -0.008(3) C100 0.029(5) 0.043(6) 0.022(5) -0.001(4) -0.009(4) -0.004(4) C101 0.041(6) 0.035(6) 0.030(5) -0.017(5) -0.003(5) -0.014(5) C102 0.027(6) 0.032(6) 0.032(5) -0.013(5) 0.012(5) -0.008(4) C103 0.039(6) 0.026(6) 0.045(6) -0.011(5) 0.006(5) 0.014(5) C104 0.018(5) 0.024(6) 0.051(6) -0.012(5) 0.007(4) -0.005(4) C105 0.050(7) 0.023(5) 0.036(6) -0.019(5) 0.026(5) -0.025(5) C106 0.044(7) 0.033(6) 0.022(5) 0.008(4) 0.005(5) -0.008(5) C107 0.059(8) 0.043(7) 0.054(7) -0.014(6) -0.024(6) -0.011(6) C108 0.090(10) 0.051(8) 0.069(9) -0.012(7) -0.026(7) -0.025(7) C109 0.071(9) 0.048(8) 0.057(8) -0.026(6) 0.007(7) -0.032(7) C110 0.056(7) 0.032(6) 0.038(7) -0.007(5) -0.003(5) 0.001(5) C111 0.043(7) 0.041(7) 0.076(9) -0.009(6) 0.013(6) -0.013(5) C112 0.072(9) 0.024(6) 0.064(8) -0.005(5) 0.046(7) -0.016(6) C113 0.099(11) 0.035(7) 0.049(7) -0.016(6) 0.024(8) -0.004(7) C114 0.067(8) 0.035(6) 0.035(6) -0.018(5) 0.009(6) -0.012(5) C200 0.023(5) 0.014(5) 0.028(5) 0.000(4) -0.012(4) 0.001(4) C201 0.018(5) 0.014(5) 0.022(5) -0.009(4) 0.002(4) -0.001(4) C202 0.020(5) 0.008(5) 0.024(5) -0.007(4) 0.009(4) 0.002(4) C203 0.023(6) 0.022(6) 0.034(6) -0.017(4) -0.015(4) -0.006(4) C204 0.020(5) 0.021(5) 0.036(5) -0.001(4) -0.018(5) -0.004(4) C205 0.028(5) 0.012(5) 0.030(5) -0.002(4) 0.002(4) 0.000(4) C206 0.031(6) 0.016(5) 0.040(6) -0.001(4) -0.002(5) -0.004(4) C207 0.030(6) 0.020(5) 0.031(6) -0.004(4) 0.003(4) 0.006(4) C208 0.048(7) 0.021(5) 0.034(5) -0.009(4) 0.017(5) -0.005(5) C209 0.030(6) 0.034(6) 0.039(6) -0.010(5) 0.012(5) -0.007(5) C210 0.015(5) 0.024(6) 0.037(6) -0.007(4) 0.009(4) -0.008(4) C211 0.026(6) 0.023(5) 0.027(5) -0.004(4) 0.003(4) -0.005(4) C212 0.042(7) 0.033(6) 0.047(7) -0.004(5) 0.018(5) -0.001(5) C213 0.028(6) 0.026(6) 0.064(7) 0.004(6) 0.009(6) 0.002(4) C214 0.018(5) 0.031(6) 0.043(6) -0.003(5) 0.004(5) 0.002(4) C300 0.034(6) 0.025(6) 0.049(7) 0.012(5) -0.009(5) 0.006(5) C301 0.048(7) 0.008(5) 0.051(6) -0.003(4) 0.002(5) -0.007(4) C302 0.027(6) 0.027(6) 0.029(6) 0.003(4) 0.003(4) -0.013(4) C303 0.005(5) 0.018(5) 0.051(6) 0.004(4) 0.005(4) -0.001(4) C304 0.026(5) 0.023(5) 0.030(6) -0.001(5) -0.002(5) -0.001(4) C305 0.039(6) 0.013(5) 0.030(6) -0.006(4) 0.002(5) 0.002(4) C306 0.034(6) 0.016(5) 0.023(6) -0.003(4) -0.002(4) -0.012(4) C307 0.051(7) 0.036(7) 0.054(7) 0.015(5) 0.016(5) 0.017(5) C308 0.061(8) 0.031(7) 0.053(7) 0.002(5) 0.024(6) 0.011(6) C309 0.068(8) 0.025(7) 0.064(8) -0.002(5) 0.016(6) -0.006(6) C310 0.056(7) 0.033(7) 0.051(7) -0.003(5) 0.006(5) 0.000(5) C311 0.048(7) 0.020(5) 0.039(6) 0.017(5) -0.007(5) -0.008(4) C312 0.048(8) 0.059(8) 0.036(7) -0.011(5) 0.010(5) -0.018(6) C313 0.075(10) 0.054(8) 0.048(7) -0.002(6) 0.009(7) -0.024(7) C314 0.037(7) 0.047(7) 0.049(7) -0.012(5) -0.006(5) -0.008(5) C400 0.020(5) 0.035(6) 0.021(5) -0.005(4) 0.010(4) -0.003(4) C401 0.016(5) 0.013(5) 0.036(6) -0.008(4) 0.005(4) -0.001(4) C402 0.020(5) 0.015(5) 0.035(6) -0.003(4) 0.004(4) -0.004(4) C403 0.036(6) 0.025(6) 0.021(5) -0.007(4) 0.002(4) -0.009(5) C404 0.016(5) 0.009(5) 0.049(6) 0.002(4) 0.000(4) -0.010(4) C405 0.034(6) 0.028(6) 0.021(5) -0.005(4) -0.001(4) -0.003(5) C406 0.028(5) 0.010(5) 0.021(5) -0.010(4) -0.005(4) -0.001(4) C407 0.030(6) 0.040(6) 0.036(6) -0.005(5) 0.011(5) 0.004(5) C408 0.021(5) 0.033(6) 0.073(8) 0.016(5) 0.005(5) 0.009(4) C409 0.025(6) 0.029(6) 0.044(7) -0.001(5) -0.013(5) -0.001(5) C410 0.028(6) 0.020(5) 0.033(6) 0.004(4) -0.003(4) 0.000(4) C411 0.035(6) 0.018(5) 0.042(6) 0.004(5) -0.006(4) -0.007(4) C412 0.041(7) 0.029(6) 0.051(7) 0.000(5) -0.017(5) -0.002(5) C413 0.077(9) 0.028(6) 0.041(7) -0.005(5) -0.019(6) 0.005(6) C414 0.034(6) 0.027(6) 0.029(6) 0.000(4) -0.005(4) -0.009(5) C500 0.015(5) 0.030(5) 0.020(5) 0.012(4) 0.010(4) 0.001(4) C501 0.043(6) 0.023(5) 0.015(5) 0.007(4) 0.003(4) -0.001(4) C502 0.031(6) 0.024(5) 0.011(5) 0.010(4) 0.000(4) -0.005(4) C503 0.013(5) 0.022(5) 0.038(6) -0.005(4) 0.001(4) 0.006(4) C504 0.017(5) 0.015(5) 0.053(6) -0.004(4) -0.015(5) 0.003(4) C505 0.034(6) 0.019(5) 0.044(6) 0.010(5) -0.026(5) -0.009(4) C507 0.031(6) 0.034(6) 0.036(6) 0.014(5) 0.002(5) 0.007(4) C508 0.037(7) 0.063(7) 0.013(5) 0.002(5) -0.005(5) 0.000(5) C509 0.035(6) 0.040(6) 0.040(7) 0.004(5) -0.025(5) -0.010(5) C510 0.008(5) 0.029(5) 0.028(5) 0.011(4) -0.009(4) -0.001(4) C511 0.043(6) 0.032(6) 0.051(6) 0.023(5) -0.014(6) -0.001(5) C512 0.059(8) 0.044(7) 0.056(8) 0.022(6) -0.027(6) -0.015(6) C513 0.050(8) 0.058(9) 0.056(8) 0.042(6) -0.011(6) -0.026(6) C514 0.023(6) 0.069(8) 0.029(6) 0.015(5) -0.010(4) -0.018(5) C600 0.029(6) 0.049(7) 0.045(6) -0.028(6) 0.008(5) 0.003(5) C601 0.018(6) 0.039(7) 0.043(7) 0.005(5) 0.007(4) 0.003(5) C602 0.033(6) 0.008(5) 0.044(6) 0.002(4) -0.023(5) -0.011(4) C603 0.010(5) 0.034(6) 0.030(6) 0.002(4) -0.006(4) -0.010(4) C604 0.017(5) 0.024(5) 0.040(5) 0.001(5) 0.001(4) -0.019(4) C606 0.050(7) 0.017(6) 0.079(8) 0.001(5) -0.037(6) 0.014(5) C607 0.044(7) 0.073(9) 0.015(6) -0.003(5) 0.005(5) 0.002(6) C608 0.048(7) 0.086(9) 0.016(6) 0.002(6) 0.015(5) -0.027(6) C609 0.059(8) 0.032(6) 0.041(7) 0.010(5) -0.020(6) -0.016(5) C610 0.028(6) 0.033(6) 0.042(7) 0.009(4) -0.010(5) 0.004(5) C611 0.062(8) 0.034(7) 0.068(7) 0.005(6) -0.044(6) -0.015(5) C612 0.097(12) 0.012(6) 0.090(10) -0.004(6) -0.057(9) 0.002(7) C613 0.079(10) 0.055(10) 0.092(11) -0.038(8) -0.048(8) 0.024(8) C614 0.052(7) 0.042(7) 0.085(9) -0.035(7) -0.031(7) 0.020(6) C700 0.45(4) 0.19(2) 0.112(17) -0.116(16) 0.18(2) -0.21(3) C701 0.125(14) 0.047(9) 0.171(18) 0.047(11) -0.057(13) -0.034(9) C702 0.66(6) 0.110(19) 0.078(14) -0.022(14) 0.14(3) -0.08(3) C703 0.52(5) 0.090(15) 0.064(13) -0.028(10) 0.15(2) -0.01(2) C800 0.51(5) 0.26(3) 0.126(18) -0.151(19) 0.20(3) -0.30(3) C801 0.169(17) 0.091(13) 0.068(11) -0.007(9) 0.025(10) -0.018(12) C802 0.172(18) 0.086(12) 0.083(12) -0.020(9) -0.042(11) -0.019(12) C803 0.146(18) 0.45(4) 0.116(15) -0.20(2) 0.072(14) -0.16(2) C900 0.25(3) 0.22(3) 0.112(17) -0.045(17) 0.101(18) -0.08(2) C901 0.48(7) 0.14(3) 0.63(8) 0.04(4) -0.41(7) -0.02(3) C902 1.01(15) 0.09(3) 1.6(2) 0.32(7) 0.86(17) 0.29(6) C903 1.6(2) 0.33(7) 0.68(11) -0.20(8) 1.00(15) -0.25(11) C904 0.14(2) 0.26(3) 0.21(3) 0.00(2) 0.036(19) -0.11(2) C905 0.094(16) 0.25(3) 0.35(4) 0.23(3) -0.04(2) -0.024(17) #============================================================================== # MOLECULAR GEOMETRY _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 N1 2.056(7) . ? Rh1 N2 2.131(7) . ? Rh1 C203 2.193(8) . ? Rh1 C104 2.201(9) . ? Rh1 C103 2.205(9) . ? Rh1 C204 2.217(9) . ? Rh1 C303 2.281(8) . ? Rh1 C304 2.283(9) . ? N1 C100 1.468(11) . ? N1 C200 1.477(10) . ? O1 C803 1.315(18) . ? O1 C800 1.318(18) . ? N2 C300 1.515(11) . ? N2 H2A 0.9200 . ? N2 H2B 0.9200 . ? Rh2 N3 2.065(7) . ? Rh2 N4 2.113(7) . ? Rh2 C403 2.160(9) . ? Rh2 C404 2.178(8) . ? Rh2 C503 2.182(8) . ? Rh2 C504 2.208(8) . ? Rh2 C603 2.294(8) . ? Rh2 C604 2.321(8) . ? O2 C701 1.368(17) . ? O2 C700 1.55(2) . ? N3 C400 1.476(11) . ? N3 C500 1.496(10) . ? N4 C600 1.499(11) . ? N4 H4A 0.9200 . ? N4 H4B 0.9200 . ? C100 C101 1.486(12) . ? C100 C106 1.539(12) . ? C100 H100 1.0000 . ? C101 C107 1.392(12) . ? C101 C102 1.402(13) . ? C102 C110 1.429(12) . ? C102 C103 1.448(13) . ? C103 C104 1.416(13) . ? C103 H103 1.0000 . ? C104 C105 1.445(13) . ? C104 H104 1.0000 . ? C105 C106 1.409(14) . ? C105 C111 1.417(13) . ? C106 C114 1.335(13) . ? C107 C108 1.384(14) . ? C107 H107 0.9500 . ? C108 C109 1.331(16) . ? C108 H108 0.9500 . ? C109 C110 1.385(14) . ? C109 H109 0.9500 . ? C110 H110 0.9500 . ? C111 C112 1.372(15) . ? C111 H111 0.9500 . ? C112 C113 1.379(16) . ? C112 H112 0.9500 . ? C113 C114 1.330(14) . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? C200 C206 1.500(12) . ? C200 C201 1.550(12) . ? C200 H200 1.0000 . ? C201 C207 1.367(11) . ? C201 C202 1.416(12) . ? C202 C210 1.402(11) . ? C202 C203 1.455(12) . ? C203 C204 1.404(12) . ? C203 H203 1.0000 . ? C204 C205 1.440(12) . ? C204 H204 1.0000 . ? C205 C206 1.370(13) . ? C205 C211 1.419(12) . ? C206 C214 1.387(12) . ? C207 C208 1.386(12) . ? C207 H207 0.9500 . ? C208 C209 1.353(13) . ? C208 H208 0.9500 . ? C209 C210 1.392(13) . ? C209 H209 0.9500 . ? C210 H210 0.9500 . ? C211 C212 1.364(13) . ? C211 H211 0.9500 . ? C212 C213 1.377(14) . ? C212 H212 0.9500 . ? C213 C214 1.384(13) . ? C213 H213 0.9500 . ? C214 H214 0.9500 . ? C300 C306 1.498(13) . ? C300 C301 1.506(13) . ? C300 H300 1.0000 . ? C301 C307 1.380(13) . ? C301 C302 1.388(12) . ? C302 C310 1.401(13) . ? C302 C303 1.508(12) . ? C303 C304 1.390(12) . ? C303 H303 1.0000 . ? C304 C305 1.449(13) . ? C304 H304 1.0000 . ? C305 C311 1.401(13) . ? C305 C306 1.403(13) . ? C306 C314 1.383(13) . ? C307 C308 1.387(14) . ? C307 H307 0.9500 . ? C308 C309 1.365(15) . ? C308 H308 0.9500 . ? C309 C310 1.382(14) . ? C309 H309 0.9500 . ? C310 H310 0.9500 . ? C311 C312 1.426(14) . ? C311 H311 0.9500 . ? C312 C313 1.365(15) . ? C312 H312 0.9500 . ? C313 C314 1.405(15) . ? C313 H313 0.9500 . ? C314 H314 0.9500 . ? C400 C406 1.484(11) . ? C400 C401 1.501(12) . ? C400 H400 1.0000 . ? C401 C407 1.374(12) . ? C401 C402 1.418(12) . ? C402 C410 1.379(12) . ? C402 C403 1.492(12) . ? C403 C404 1.418(12) . ? C403 H403 1.0000 . ? C404 C405 1.467(12) . ? C404 H404 1.0000 . ? C405 C411 1.395(12) . ? C405 C406 1.397(12) . ? C406 C414 1.398(12) . ? C407 C408 1.379(13) . ? C407 H407 0.9500 . ? C408 C409 1.386(13) . ? C408 H408 0.9500 . ? C409 C410 1.379(12) . ? C409 H409 0.9500 . ? C410 H410 0.9500 . ? C411 C412 1.357(13) . ? C411 H411 0.9500 . ? C412 C413 1.409(15) . ? C412 H412 0.9500 . ? C413 C414 1.374(14) . ? C413 H413 0.9500 . ? C414 H414 0.9500 . ? C500 C501 1.500(12) . ? C500 C506 1.502(12) . ? C500 H500 1.0000 . ? C501 C502 1.390(12) . ? C501 C507 1.427(12) . ? C502 C510 1.388(11) . ? C502 C503 1.476(11) . ? C503 C504 1.447(12) . ? C503 H503 1.0000 . ? C504 C505 1.441(13) . ? C504 H504 1.0000 . ? C505 C506 1.395(13) . ? C505 C511 1.430(12) . ? C506 C514 1.405(12) . ? C507 C508 1.366(12) . ? C507 H507 0.9500 . ? C508 C509 1.372(13) . ? C508 H508 0.9500 . ? C509 C510 1.380(12) . ? C509 H509 0.9500 . ? C510 H510 0.9500 . ? C511 C512 1.368(14) . ? C511 H511 0.9500 . ? C512 C513 1.359(16) . ? C512 H512 0.9500 . ? C513 C514 1.399(14) . ? C513 H513 0.9500 . ? C514 H514 0.9500 . ? C600 C601 1.521(13) . ? C600 C606 1.543(14) . ? C600 H600 1.0000 . ? C601 C607 1.382(12) . ? C601 C602 1.403(13) . ? C602 C610 1.397(13) . ? C602 C603 1.480(13) . ? C603 C604 1.376(12) . ? C603 H603 1.0000 . ? C604 C605 1.483(13) . ? C604 H604 1.0000 . ? C605 C606 1.366(14) . ? C605 C611 1.426(14) . ? C606 C614 1.380(14) . ? C607 C608 1.375(15) . ? C607 H607 0.9500 . ? C608 C609 1.368(14) . ? C608 H608 0.9500 . ? C609 C610 1.357(12) . ? C609 H609 0.9500 . ? C610 H610 0.9500 . ? C611 C612 1.422(17) . ? C611 H611 0.9500 . ? C612 C613 1.381(18) . ? C612 H612 0.9500 . ? C613 C614 1.374(17) . ? C613 H613 0.9500 . ? C614 H614 0.9500 . ? C700 C703 1.10(2) . ? C700 H70G 0.9900 . ? C700 H70H 0.9900 . ? C701 C702 1.32(3) . ? C701 H70A 0.9900 . ? C701 H70B 0.9900 . ? C702 C703 1.53(2) . ? C702 H70C 0.9900 . ? C702 H70D 0.9900 . ? C703 H70E 0.9900 . ? C703 H70F 0.9900 . ? C800 C801 1.40(2) . ? C800 H80E 0.9900 . ? C800 H80F 0.9900 . ? C801 C802 1.49(2) . ? C801 H80A 0.9900 . ? C801 H80B 0.9900 . ? C802 C803 1.45(2) . ? C802 H80C 0.9900 . ? C802 H80D 0.9900 . ? C803 H80G 0.9900 . ? C803 H80H 0.9900 . ? C900 C901 1.54(2) . ? C900 H90L 0.9802 . ? C900 H90M 0.9802 . ? C900 H90N 0.9802 . ? C901 C902 1.53(2) . ? C901 H90C 0.9900 . ? C901 H90D 0.9900 . ? C902 C903 1.53(2) . ? C902 H90E 0.9900 . ? C902 H90F 0.9900 . ? C903 C904 1.53(2) . ? C903 H90J 0.9900 . ? C903 H90K 0.9900 . ? C904 C905 1.546(18) . ? C904 H90A 0.9900 . ? C904 H90B 0.9900 . ? C905 H90G 0.9801 . ? C905 H90H 0.9801 . ? C905 H90I 0.9801 . ? 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 N1 Rh1 N2 176.8(3) . . ? N1 Rh1 C203 91.8(3) . . ? N2 Rh1 C203 90.6(3) . . ? N1 Rh1 C104 90.1(3) . . ? N2 Rh1 C104 92.2(3) . . ? C203 Rh1 C104 88.3(3) . . ? N1 Rh1 C103 91.7(3) . . ? N2 Rh1 C103 88.8(3) . . ? C203 Rh1 C103 125.7(3) . . ? C104 Rh1 C103 37.5(3) . . ? N1 Rh1 C204 90.9(3) . . ? N2 Rh1 C204 89.6(3) . . ? C203 Rh1 C204 37.1(3) . . ? C104 Rh1 C204 125.4(3) . . ? C103 Rh1 C204 162.7(3) . . ? N1 Rh1 C303 89.4(3) . . ? N2 Rh1 C303 87.5(3) . . ? C203 Rh1 C303 152.2(3) . . ? C104 Rh1 C303 119.4(3) . . ? C103 Rh1 C303 82.0(3) . . ? C204 Rh1 C303 115.1(3) . . ? N1 Rh1 C304 89.8(3) . . ? N2 Rh1 C304 87.2(3) . . ? C203 Rh1 C304 116.8(3) . . ? C104 Rh1 C304 154.9(3) . . ? C103 Rh1 C304 117.4(3) . . ? C204 Rh1 C304 79.7(3) . . ? C303 Rh1 C304 35.5(3) . . ? C100 N1 C200 109.6(6) . . ? C100 N1 Rh1 115.2(5) . . ? C200 N1 Rh1 115.1(5) . . ? C803 O1 C800 106.0(12) . . ? C300 N2 Rh1 120.1(5) . . ? C300 N2 H2A 107.3 . . ? Rh1 N2 H2A 107.3 . . ? C300 N2 H2B 107.3 . . ? Rh1 N2 H2B 107.3 . . ? H2A N2 H2B 106.9 . . ? N3 Rh2 N4 178.9(3) . . ? N3 Rh2 C403 91.1(3) . . ? N4 Rh2 C403 88.1(3) . . ? N3 Rh2 C404 90.1(3) . . ? N4 Rh2 C404 89.8(3) . . ? C403 Rh2 C404 38.2(3) . . ? N3 Rh2 C503 91.5(3) . . ? N4 Rh2 C503 89.5(3) . . ? C403 Rh2 C503 127.7(3) . . ? C404 Rh2 C503 89.6(3) . . ? N3 Rh2 C504 91.4(3) . . ? N4 Rh2 C504 89.5(3) . . ? C403 Rh2 C504 166.0(3) . . ? C404 Rh2 C504 128.1(3) . . ? C503 Rh2 C504 38.5(3) . . ? N3 Rh2 C603 90.8(3) . . ? N4 Rh2 C603 88.3(3) . . ? C403 Rh2 C603 81.4(3) . . ? C404 Rh2 C603 119.5(3) . . ? C503 Rh2 C603 150.8(3) . . ? C504 Rh2 C603 112.4(3) . . ? N3 Rh2 C604 91.8(3) . . ? N4 Rh2 C604 87.9(3) . . ? C403 Rh2 C604 116.0(3) . . ? C404 Rh2 C604 154.1(3) . . ? C503 Rh2 C604 116.1(3) . . ? C504 Rh2 C604 77.7(3) . . ? C603 Rh2 C604 34.7(3) . . ? C701 O2 C700 100.2(12) . . ? C400 N3 C500 108.7(6) . . ? C400 N3 Rh2 116.6(5) . . ? C500 N3 Rh2 115.0(5) . . ? C600 N4 Rh2 119.5(5) . . ? C600 N4 H4A 107.5 . . ? Rh2 N4 H4A 107.5 . . ? C600 N4 H4B 107.4 . . ? Rh2 N4 H4B 107.4 . . ? H4A N4 H4B 107.0 . . ? N1 C100 C101 115.5(7) . . ? N1 C100 C106 117.2(7) . . ? C101 C100 C106 105.8(7) . . ? N1 C100 H100 105.8 . . ? C101 C100 H100 105.8 . . ? C106 C100 H100 105.8 . . ? C107 C101 C102 117.6(9) . . ? C107 C101 C100 122.3(9) . . ? C102 C101 C100 119.9(8) . . ? C101 C102 C110 119.6(8) . . ? C101 C102 C103 121.9(8) . . ? C110 C102 C103 118.5(9) . . ? C104 C103 C102 126.3(9) . . ? C104 C103 Rh1 71.1(5) . . ? C102 C103 Rh1 114.4(6) . . ? C104 C103 H103 112.7 . . ? C102 C103 H103 112.7 . . ? Rh1 C103 H103 112.7 . . ? C103 C104 C105 122.6(8) . . ? C103 C104 Rh1 71.4(5) . . ? C105 C104 Rh1 117.8(6) . . ? C103 C104 H104 112.9 . . ? C105 C104 H104 112.9 . . ? Rh1 C104 H104 112.9 . . ? C106 C105 C111 113.8(10) . . ? C106 C105 C104 123.6(8) . . ? C111 C105 C104 122.3(10) . . ? C114 C106 C105 120.4(9) . . ? C114 C106 C100 122.9(9) . . ? C105 C106 C100 116.7(8) . . ? C108 C107 C101 121.9(11) . . ? C108 C107 H107 119.0 . . ? C101 C107 H107 119.0 . . ? C109 C108 C107 120.3(11) . . ? C109 C108 H108 119.8 . . ? C107 C108 H108 119.9 . . ? C108 C109 C110 121.5(11) . . ? C108 C109 H109 119.3 . . ? C110 C109 H109 119.3 . . ? C109 C110 C102 119.0(10) . . ? C109 C110 H110 120.5 . . ? C102 C110 H110 120.5 . . ? C112 C111 C105 123.2(11) . . ? C112 C111 H111 118.4 . . ? C105 C111 H111 118.4 . . ? C111 C112 C113 119.6(11) . . ? C111 C112 H112 120.2 . . ? C113 C112 H112 120.2 . . ? C114 C113 C112 117.0(12) . . ? C114 C113 H113 121.5 . . ? C112 C113 H113 121.5 . . ? C113 C114 C106 125.9(12) . . ? C113 C114 H114 117.1 . . ? C106 C114 H114 117.1 . . ? N1 C200 C206 112.6(7) . . ? N1 C200 C201 117.6(7) . . ? C206 C200 C201 107.7(7) . . ? N1 C200 H200 106.1 . . ? C206 C200 H200 106.1 . . ? C201 C200 H200 106.1 . . ? C207 C201 C202 121.0(8) . . ? C207 C201 C200 122.2(8) . . ? C202 C201 C200 116.8(7) . . ? C210 C202 C201 117.4(8) . . ? C210 C202 C203 119.1(8) . . ? C201 C202 C203 123.5(7) . . ? C204 C203 C202 124.6(8) . . ? C204 C203 Rh1 72.4(5) . . ? C202 C203 Rh1 116.2(5) . . ? C204 C203 H203 112.6 . . ? C202 C203 H203 112.6 . . ? Rh1 C203 H203 112.6 . . ? C203 C204 C205 124.3(8) . . ? C203 C204 Rh1 70.5(5) . . ? C205 C204 Rh1 114.7(6) . . ? C203 C204 H204 113.4 . . ? C205 C204 H204 113.4 . . ? Rh1 C204 H204 113.4 . . ? C206 C205 C211 118.0(8) . . ? C206 C205 C204 124.0(8) . . ? C211 C205 C204 118.0(8) . . ? C205 C206 C214 121.0(9) . . ? C205 C206 C200 119.9(8) . . ? C214 C206 C200 118.9(8) . . ? C201 C207 C208 120.3(9) . . ? C201 C207 H207 119.9 . . ? C208 C207 H207 119.9 . . ? C209 C208 C207 120.0(9) . . ? C209 C208 H208 120.0 . . ? C207 C208 H208 120.0 . . ? C208 C209 C210 121.1(9) . . ? C208 C209 H209 119.4 . . ? C210 C209 H209 119.4 . . ? C209 C210 C202 120.1(9) . . ? C209 C210 H210 120.0 . . ? C202 C210 H210 120.0 . . ? C212 C211 C205 120.0(8) . . ? C212 C211 H211 120.0 . . ? C205 C211 H211 120.0 . . ? C211 C212 C213 121.8(9) . . ? C211 C212 H212 119.1 . . ? C213 C212 H212 119.1 . . ? C212 C213 C214 118.2(9) . . ? C212 C213 H213 120.9 . . ? C214 C213 H213 120.9 . . ? C213 C214 C206 120.8(9) . . ? C213 C214 H214 119.6 . . ? C206 C214 H214 119.6 . . ? C306 C300 C301 110.8(8) . . ? C306 C300 N2 110.0(7) . . ? C301 C300 N2 111.8(8) . . ? C306 C300 H300 108.0 . . ? C301 C300 H300 108.0 . . ? N2 C300 H300 108.0 . . ? C307 C301 C302 121.0(9) . . ? C307 C301 C300 118.6(9) . . ? C302 C301 C300 120.3(8) . . ? C301 C302 C310 118.4(9) . . ? C301 C302 C303 124.3(8) . . ? C310 C302 C303 117.3(8) . . ? C304 C303 C302 124.0(8) . . ? C304 C303 Rh1 72.4(5) . . ? C302 C303 Rh1 114.6(6) . . ? C304 C303 H303 113.2 . . ? C302 C303 H303 113.2 . . ? Rh1 C303 H303 113.2 . . ? C303 C304 C305 124.4(8) . . ? C303 C304 Rh1 72.2(5) . . ? C305 C304 Rh1 115.8(6) . . ? C303 C304 H304 112.8 . . ? C305 C304 H304 112.7 . . ? Rh1 C304 H304 112.7 . . ? C311 C305 C306 119.4(9) . . ? C311 C305 C304 116.6(9) . . ? C306 C305 C304 124.0(8) . . ? C314 C306 C305 119.9(9) . . ? C314 C306 C300 118.5(9) . . ? C305 C306 C300 121.4(8) . . ? C301 C307 C308 120.9(10) . . ? C301 C307 H307 119.6 . . ? C308 C307 H307 119.6 . . ? C309 C308 C307 117.5(10) . . ? C309 C308 H308 121.2 . . ? C307 C308 H308 121.2 . . ? C308 C309 C310 123.3(11) . . ? C308 C309 H309 118.3 . . ? C310 C309 H309 118.4 . . ? C309 C310 C302 118.8(10) . . ? C309 C310 H310 120.6 . . ? C302 C310 H310 120.6 . . ? C305 C311 C312 119.5(10) . . ? C305 C311 H311 120.3 . . ? C312 C311 H311 120.3 . . ? C313 C312 C311 120.5(10) . . ? C313 C312 H312 119.8 . . ? C311 C312 H312 119.8 . . ? C312 C313 C314 119.5(11) . . ? C312 C313 H313 120.2 . . ? C314 C313 H313 120.2 . . ? C306 C314 C313 121.1(11) . . ? C306 C314 H314 119.4 . . ? C313 C314 H314 119.4 . . ? N3 C400 C406 114.5(7) . . ? N3 C400 C401 114.5(7) . . ? C406 C400 C401 107.1(7) . . ? N3 C400 H400 106.7 . . ? C406 C400 H400 106.7 . . ? C401 C400 H400 106.7 . . ? C407 C401 C402 118.2(8) . . ? C407 C401 C400 120.7(8) . . ? C402 C401 C400 121.1(7) . . ? C410 C402 C401 119.4(8) . . ? C410 C402 C403 120.7(8) . . ? C401 C402 C403 119.8(8) . . ? C404 C403 C402 125.0(8) . . ? C404 C403 Rh2 71.6(5) . . ? C402 C403 Rh2 117.0(6) . . ? C404 C403 H403 112.4 . . ? C402 C403 H403 112.4 . . ? Rh2 C403 H403 112.4 . . ? C403 C404 C405 124.6(8) . . ? C403 C404 Rh2 70.2(5) . . ? C405 C404 Rh2 116.7(6) . . ? C403 C404 H404 112.8 . . ? C405 C404 H404 112.8 . . ? Rh2 C404 H404 112.8 . . ? C411 C405 C406 119.3(8) . . ? C411 C405 C404 118.7(8) . . ? C406 C405 C404 121.9(8) . . ? C405 C406 C414 118.1(8) . . ? C405 C406 C400 120.5(7) . . ? C414 C406 C400 121.4(8) . . ? C401 C407 C408 121.1(9) . . ? C401 C407 H407 119.4 . . ? C408 C407 H407 119.4 . . ? C407 C408 C409 121.4(9) . . ? C407 C408 H408 119.3 . . ? C409 C408 H408 119.3 . . ? C410 C409 C408 117.5(8) . . ? C410 C409 H409 121.2 . . ? C408 C409 H409 121.2 . . ? C409 C410 C402 122.3(9) . . ? C409 C410 H410 118.9 . . ? C402 C410 H410 118.9 . . ? C412 C411 C405 123.0(9) . . ? C412 C411 H411 118.5 . . ? C405 C411 H411 118.5 . . ? C411 C412 C413 117.4(10) . . ? C411 C412 H412 121.3 . . ? C413 C412 H412 121.3 . . ? C414 C413 C412 121.0(10) . . ? C414 C413 H413 119.5 . . ? C412 C413 H413 119.5 . . ? C413 C414 C406 121.0(9) . . ? C413 C414 H414 119.5 . . ? C406 C414 H414 119.5 . . ? N3 C500 C501 117.3(7) . . ? N3 C500 C506 112.6(7) . . ? C501 C500 C506 106.0(7) . . ? N3 C500 H500 106.8 . . ? C501 C500 H500 106.8 . . ? C506 C500 H500 106.8 . . ? C502 C501 C507 117.0(8) . . ? C502 C501 C500 122.0(8) . . ? C507 C501 C500 120.9(8) . . ? C510 C502 C501 120.5(8) . . ? C510 C502 C503 119.3(8) . . ? C501 C502 C503 120.1(8) . . ? C504 C503 C502 123.3(8) . . ? C504 C503 Rh2 71.7(5) . . ? C502 C503 Rh2 118.5(6) . . ? C504 C503 H503 112.5 . . ? C502 C503 H503 112.5 . . ? Rh2 C503 H503 112.5 . . ? C505 C504 C503 123.4(8) . . ? C505 C504 Rh2 116.5(6) . . ? C503 C504 Rh2 69.8(5) . . ? C505 C504 H504 113.4 . . ? C503 C504 H504 113.4 . . ? Rh2 C504 H504 113.4 . . ? C506 C505 C511 120.8(9) . . ? C506 C505 C504 122.8(8) . . ? C511 C505 C504 116.3(9) . . ? C505 C506 C514 118.1(9) . . ? C505 C506 C500 120.6(8) . . ? C514 C506 C500 121.3(8) . . ? C508 C507 C501 121.3(9) . . ? C508 C507 H507 119.4 . . ? C501 C507 H507 119.4 . . ? C507 C508 C509 120.5(9) . . ? C507 C508 H508 119.7 . . ? C509 C508 H508 119.7 . . ? C508 C509 C510 119.5(8) . . ? C508 C509 H509 120.3 . . ? C510 C509 H509 120.3 . . ? C509 C510 C502 121.1(8) . . ? C509 C510 H510 119.5 . . ? C502 C510 H510 119.5 . . ? C512 C511 C505 119.2(11) . . ? C512 C511 H511 120.4 . . ? C505 C511 H511 120.4 . . ? C513 C512 C511 120.3(11) . . ? C513 C512 H512 119.8 . . ? C511 C512 H512 119.8 . . ? C512 C513 C514 121.8(10) . . ? C512 C513 H513 119.1 . . ? C514 C513 H513 119.1 . . ? C513 C514 C506 119.7(10) . . ? C513 C514 H514 120.2 . . ? C506 C514 H514 120.2 . . ? N4 C600 C601 112.2(8) . . ? N4 C600 C606 109.0(8) . . ? C601 C600 C606 111.8(8) . . ? N4 C600 H600 107.9 . . ? C601 C600 H600 107.9 . . ? C606 C600 H600 107.9 . . ? C607 C601 C602 119.4(10) . . ? C607 C601 C600 118.8(9) . . ? C602 C601 C600 121.7(9) . . ? C610 C602 C601 118.3(9) . . ? C610 C602 C603 119.8(9) . . ? C601 C602 C603 121.9(8) . . ? C604 C603 C602 126.9(9) . . ? C604 C603 Rh2 73.7(5) . . ? C602 C603 Rh2 114.2(6) . . ? C604 C603 H603 112.0 . . ? C602 C603 H603 112.0 . . ? Rh2 C603 H603 112.0 . . ? C603 C604 C605 123.2(9) . . ? C603 C604 Rh2 71.6(5) . . ? C605 C604 Rh2 113.7(6) . . ? C603 C604 H604 113.8 . . ? C605 C604 H604 113.8 . . ? Rh2 C604 H604 113.8 . . ? C606 C605 C611 118.2(10) . . ? C606 C605 C604 125.6(9) . . ? C611 C605 C604 116.0(9) . . ? C605 C606 C614 124.3(11) . . ? C605 C606 C600 120.1(9) . . ? C614 C606 C600 115.6(11) . . ? C608 C607 C601 121.2(10) . . ? C608 C607 H607 119.4 . . ? C601 C607 H607 119.4 . . ? C609 C608 C607 119.0(9) . . ? C609 C608 H608 120.5 . . ? C607 C608 H608 120.5 . . ? C610 C609 C608 121.6(10) . . ? C610 C609 H609 119.2 . . ? C608 C609 H609 119.2 . . ? C609 C610 C602 120.6(10) . . ? C609 C610 H610 119.7 . . ? C602 C610 H610 119.7 . . ? C612 C611 C605 117.4(12) . . ? C612 C611 H611 121.3 . . ? C605 C611 H611 121.3 . . ? C613 C612 C611 121.3(12) . . ? C613 C612 H612 119.4 . . ? C611 C612 H612 119.4 . . ? C614 C613 C612 120.7(12) . . ? C614 C613 H613 119.6 . . ? C612 C613 H613 119.6 . . ? C613 C614 C606 118.0(13) . . ? C613 C614 H614 121.0 . . ? C606 C614 H614 121.0 . . ? C703 C700 O2 106.5(18) . . ? C703 C700 H70G 110.4 . . ? O2 C700 H70G 110.4 . . ? C703 C700 H70H 110.4 . . ? O2 C700 H70H 110.4 . . ? H70G C700 H70H 108.6 . . ? C702 C701 O2 106.5(17) . . ? C702 C701 H70A 110.5 . . ? O2 C701 H70A 110.4 . . ? C702 C701 H70B 110.4 . . ? O2 C701 H70B 110.4 . . ? H70A C701 H70B 108.6 . . ? C701 C702 C703 96(2) . . ? C701 C702 H70C 112.5 . . ? C703 C702 H70C 112.5 . . ? C701 C702 H70D 112.4 . . ? C703 C702 H70D 112.5 . . ? H70C C702 H70D 110.0 . . ? C700 C703 C702 107.8(17) . . ? C700 C703 H70E 110.2 . . ? C702 C703 H70E 110.2 . . ? C700 C703 H70F 110.1 . . ? C702 C703 H70F 110.1 . . ? H70E C703 H70F 108.5 . . ? O1 C800 C801 111.2(16) . . ? O1 C800 H80E 109.4 . . ? C801 C800 H80E 109.4 . . ? O1 C800 H80F 109.4 . . ? C801 C800 H80F 109.4 . . ? H80E C800 H80F 108.0 . . ? C800 C801 C802 103.3(13) . . ? C800 C801 H80A 111.1 . . ? C802 C801 H80A 111.1 . . ? C800 C801 H80B 111.1 . . ? C802 C801 H80B 111.1 . . ? H80A C801 H80B 109.1 . . ? C803 C802 C801 96.4(15) . . ? C803 C802 H80C 112.5 . . ? C801 C802 H80C 112.5 . . ? C803 C802 H80D 112.4 . . ? C801 C802 H80D 112.5 . . ? H80C C802 H80D 110.0 . . ? O1 C803 C802 112.6(15) . . ? O1 C803 H80G 109.1 . . ? C802 C803 H80G 109.1 . . ? O1 C803 H80H 109.1 . . ? C802 C803 H80H 109.1 . . ? H80G C803 H80H 107.8 . . ? C901 C900 H90L 109.5 . . ? C901 C900 H90M 109.5 . . ? H90L C900 H90M 109.4 . . ? C901 C900 H90N 109.5 . . ? H90L C900 H90N 109.4 . . ? H90M C900 H90N 109.4 . . ? C902 C901 C900 106(2) . . ? C902 C901 H90C 110.6 . . ? C900 C901 H90C 110.7 . . ? C902 C901 H90D 110.6 . . ? C900 C901 H90D 110.6 . . ? H90C C901 H90D 108.8 . . ? C903 C902 C901 119(3) . . ? C903 C902 H90E 107.5 . . ? C901 C902 H90E 107.6 . . ? C903 C902 H90F 107.6 . . ? C901 C902 H90F 107.6 . . ? H90E C902 H90F 107.0 . . ? C902 C903 C904 96(3) . . ? C902 C903 H90J 112.7 . . ? C904 C903 H90J 112.7 . . ? C902 C903 H90K 112.5 . . ? C904 C903 H90K 112.5 . . ? H90J C903 H90K 110.1 . . ? C903 C904 C905 90(2) . . ? C903 C904 H90A 113.6 . . ? C905 C904 H90A 113.6 . . ? C903 C904 H90B 113.5 . . ? C905 C904 H90B 113.7 . . ? H90A C904 H90B 110.9 . . ? C904 C905 H90G 109.5 . . ? C904 C905 H90H 109.4 . . ? H90G C905 H90H 109.5 . . ? C904 C905 H90I 109.5 . . ? H90G C905 H90I 109.5 . . ? H90H C905 H90I 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Rh1 N1 C100 111(5) . . . . ? C203 Rh1 N1 C100 -112.6(6) . . . . ? C104 Rh1 N1 C100 -24.3(6) . . . . ? C103 Rh1 N1 C100 13.2(6) . . . . ? C204 Rh1 N1 C100 -149.7(6) . . . . ? C303 Rh1 N1 C100 95.1(6) . . . . ? C304 Rh1 N1 C100 130.6(6) . . . . ? N2 Rh1 N1 C200 -120(5) . . . . ? C203 Rh1 N1 C200 16.5(6) . . . . ? C104 Rh1 N1 C200 104.8(6) . . . . ? C103 Rh1 N1 C200 142.3(6) . . . . ? C204 Rh1 N1 C200 -20.6(6) . . . . ? C303 Rh1 N1 C200 -135.7(6) . . . . ? C304 Rh1 N1 C200 -100.3(6) . . . . ? N1 Rh1 N2 C300 2(6) . . . . ? C203 Rh1 N2 C300 -135.1(6) . . . . ? C104 Rh1 N2 C300 136.6(6) . . . . ? C103 Rh1 N2 C300 99.3(7) . . . . ? C204 Rh1 N2 C300 -98.0(6) . . . . ? C303 Rh1 N2 C300 17.2(6) . . . . ? C304 Rh1 N2 C300 -18.3(6) . . . . ? N4 Rh2 N3 C400 64(17) . . . . ? C403 Rh2 N3 C400 16.8(6) . . . . ? C404 Rh2 N3 C400 -21.3(6) . . . . ? C503 Rh2 N3 C400 -110.9(6) . . . . ? C504 Rh2 N3 C400 -149.4(6) . . . . ? C603 Rh2 N3 C400 98.2(6) . . . . ? C604 Rh2 N3 C400 132.9(6) . . . . ? N4 Rh2 N3 C500 -167(41) . . . . ? C403 Rh2 N3 C500 145.9(6) . . . . ? C404 Rh2 N3 C500 107.8(6) . . . . ? C503 Rh2 N3 C500 18.1(6) . . . . ? C504 Rh2 N3 C500 -20.3(6) . . . . ? C603 Rh2 N3 C500 -132.7(6) . . . . ? C604 Rh2 N3 C500 -98.1(6) . . . . ? N3 Rh2 N4 C600 48(17) . . . . ? C403 Rh2 N4 C600 95.7(7) . . . . ? C404 Rh2 N4 C600 133.8(7) . . . . ? C503 Rh2 N4 C600 -136.6(7) . . . . ? C504 Rh2 N4 C600 -98.1(7) . . . . ? C603 Rh2 N4 C600 14.3(7) . . . . ? C604 Rh2 N4 C600 -20.4(7) . . . . ? C200 N1 C100 C101 168.6(7) . . . . ? Rh1 N1 C100 C101 -59.6(9) . . . . ? C200 N1 C100 C106 -65.6(10) . . . . ? Rh1 N1 C100 C106 66.2(9) . . . . ? N1 C100 C101 C107 -121.9(10) . . . . ? C106 C100 C101 C107 106.7(10) . . . . ? N1 C100 C101 C102 62.3(11) . . . . ? C106 C100 C101 C102 -69.1(11) . . . . ? C107 C101 C102 C110 1.0(14) . . . . ? C100 C101 C102 C110 177.0(8) . . . . ? C107 C101 C102 C103 -177.7(9) . . . . ? C100 C101 C102 C103 -1.7(14) . . . . ? C101 C102 C103 C104 39.4(14) . . . . ? C110 C102 C103 C104 -139.3(9) . . . . ? C101 C102 C103 Rh1 -44.4(11) . . . . ? C110 C102 C103 Rh1 136.9(7) . . . . ? N1 Rh1 C103 C104 -88.0(6) . . . . ? N2 Rh1 C103 C104 95.2(6) . . . . ? C203 Rh1 C103 C104 5.4(7) . . . . ? C204 Rh1 C103 C104 10.5(15) . . . . ? C303 Rh1 C103 C104 -177.2(6) . . . . ? C304 Rh1 C103 C104 -178.6(5) . . . . ? N1 Rh1 C103 C102 34.1(7) . . . . ? N2 Rh1 C103 C102 -142.7(7) . . . . ? C203 Rh1 C103 C102 127.5(7) . . . . ? C104 Rh1 C103 C102 122.1(10) . . . . ? C204 Rh1 C103 C102 132.7(11) . . . . ? C303 Rh1 C103 C102 -55.1(7) . . . . ? C304 Rh1 C103 C102 -56.5(8) . . . . ? C102 C103 C104 C105 4.8(14) . . . . ? Rh1 C103 C104 C105 111.7(8) . . . . ? C102 C103 C104 Rh1 -106.9(9) . . . . ? N1 Rh1 C104 C103 92.6(6) . . . . ? N2 Rh1 C104 C103 -85.1(6) . . . . ? C203 Rh1 C104 C103 -175.6(6) . . . . ? C204 Rh1 C104 C103 -176.2(5) . . . . ? C303 Rh1 C104 C103 3.2(7) . . . . ? C304 Rh1 C104 C103 2.9(11) . . . . ? N1 Rh1 C104 C105 -25.1(7) . . . . ? N2 Rh1 C104 C105 157.2(7) . . . . ? C203 Rh1 C104 C105 66.7(7) . . . . ? C103 Rh1 C104 C105 -117.7(9) . . . . ? C204 Rh1 C104 C105 66.1(8) . . . . ? C303 Rh1 C104 C105 -114.5(7) . . . . ? C304 Rh1 C104 C105 -114.8(9) . . . . ? C103 C104 C105 C106 -39.1(13) . . . . ? Rh1 C104 C105 C106 45.7(11) . . . . ? C103 C104 C105 C111 134.8(10) . . . . ? Rh1 C104 C105 C111 -140.4(8) . . . . ? C111 C105 C106 C114 -1.7(13) . . . . ? C104 C105 C106 C114 172.7(8) . . . . ? C111 C105 C106 C100 176.3(8) . . . . ? C104 C105 C106 C100 -9.4(13) . . . . ? N1 C100 C106 C114 124.8(9) . . . . ? C101 C100 C106 C114 -104.7(10) . . . . ? N1 C100 C106 C105 -53.0(11) . . . . ? C101 C100 C106 C105 77.4(10) . . . . ? C102 C101 C107 C108 -0.4(16) . . . . ? C100 C101 C107 C108 -176.3(10) . . . . ? C101 C107 C108 C109 -0.9(19) . . . . ? C107 C108 C109 C110 2(2) . . . . ? C108 C109 C110 C102 -1.0(17) . . . . ? C101 C102 C110 C109 -0.3(14) . . . . ? C103 C102 C110 C109 178.4(9) . . . . ? C106 C105 C111 C112 1.0(14) . . . . ? C104 C105 C111 C112 -173.4(9) . . . . ? C105 C111 C112 C113 1.5(16) . . . . ? C111 C112 C113 C114 -3.3(15) . . . . ? C112 C113 C114 C106 2.7(15) . . . . ? C105 C106 C114 C113 -0.2(15) . . . . ? C100 C106 C114 C113 -178.0(9) . . . . ? C100 N1 C200 C206 -163.2(7) . . . . ? Rh1 N1 C200 C206 65.0(8) . . . . ? C100 N1 C200 C201 70.7(9) . . . . ? Rh1 N1 C200 C201 -61.1(8) . . . . ? N1 C200 C201 C207 -122.9(8) . . . . ? C206 C200 C201 C207 108.7(8) . . . . ? N1 C200 C201 C202 56.8(9) . . . . ? C206 C200 C201 C202 -71.6(9) . . . . ? C207 C201 C202 C210 2.5(12) . . . . ? C200 C201 C202 C210 -177.2(7) . . . . ? C207 C201 C202 C203 -176.1(7) . . . . ? C200 C201 C202 C203 4.2(11) . . . . ? C210 C202 C203 C204 -138.4(9) . . . . ? C201 C202 C203 C204 40.1(12) . . . . ? C210 C202 C203 Rh1 135.7(7) . . . . ? C201 C202 C203 Rh1 -45.8(10) . . . . ? N1 Rh1 C203 C204 -89.2(5) . . . . ? N2 Rh1 C203 C204 88.6(5) . . . . ? C104 Rh1 C203 C204 -179.2(6) . . . . ? C103 Rh1 C203 C204 177.5(5) . . . . ? C303 Rh1 C203 C204 3.0(10) . . . . ? C304 Rh1 C203 C204 1.5(6) . . . . ? N1 Rh1 C203 C202 31.3(7) . . . . ? N2 Rh1 C203 C202 -150.9(7) . . . . ? C104 Rh1 C203 C202 -58.8(7) . . . . ? C103 Rh1 C203 C202 -62.1(8) . . . . ? C204 Rh1 C203 C202 120.5(9) . . . . ? C303 Rh1 C203 C202 123.5(7) . . . . ? C304 Rh1 C203 C202 121.9(6) . . . . ? C202 C203 C204 C205 -2.9(13) . . . . ? Rh1 C203 C204 C205 107.2(8) . . . . ? C202 C203 C204 Rh1 -110.1(8) . . . . ? N1 Rh1 C204 C203 91.7(5) . . . . ? N2 Rh1 C204 C203 -91.5(5) . . . . ? C104 Rh1 C204 C203 0.9(7) . . . . ? C103 Rh1 C204 C203 -6.9(14) . . . . ? C303 Rh1 C204 C203 -178.5(5) . . . . ? C304 Rh1 C204 C203 -178.7(6) . . . . ? N1 Rh1 C204 C205 -28.0(7) . . . . ? N2 Rh1 C204 C205 148.9(7) . . . . ? C203 Rh1 C204 C205 -119.7(9) . . . . ? C104 Rh1 C204 C205 -118.7(7) . . . . ? C103 Rh1 C204 C205 -126.6(11) . . . . ? C303 Rh1 C204 C205 61.9(7) . . . . ? C304 Rh1 C204 C205 61.7(7) . . . . ? C203 C204 C205 C206 -40.4(13) . . . . ? Rh1 C204 C205 C206 42.1(11) . . . . ? C203 C204 C205 C211 140.0(9) . . . . ? Rh1 C204 C205 C211 -137.5(7) . . . . ? C211 C205 C206 C214 -4.3(12) . . . . ? C204 C205 C206 C214 176.1(8) . . . . ? C211 C205 C206 C200 -179.2(8) . . . . ? C204 C205 C206 C200 1.2(13) . . . . ? N1 C200 C206 C205 -62.4(10) . . . . ? C201 C200 C206 C205 68.9(10) . . . . ? N1 C200 C206 C214 122.7(8) . . . . ? C201 C200 C206 C214 -106.1(9) . . . . ? C202 C201 C207 C208 -1.4(12) . . . . ? C200 C201 C207 C208 178.3(7) . . . . ? C201 C207 C208 C209 0.8(13) . . . . ? C207 C208 C209 C210 -1.4(13) . . . . ? C208 C209 C210 C202 2.6(13) . . . . ? C201 C202 C210 C209 -3.1(12) . . . . ? C203 C202 C210 C209 175.6(8) . . . . ? C206 C205 C211 C212 2.2(12) . . . . ? C204 C205 C211 C212 -178.2(8) . . . . ? C205 C211 C212 C213 1.4(14) . . . . ? C211 C212 C213 C214 -2.9(14) . . . . ? C212 C213 C214 C206 0.8(13) . . . . ? C205 C206 C214 C213 2.9(13) . . . . ? C200 C206 C214 C213 177.8(8) . . . . ? Rh1 N2 C300 C306 61.8(9) . . . . ? Rh1 N2 C300 C301 -61.8(9) . . . . ? C306 C300 C301 C307 113.2(10) . . . . ? N2 C300 C301 C307 -123.6(9) . . . . ? C306 C300 C301 C302 -64.4(11) . . . . ? N2 C300 C301 C302 58.8(11) . . . . ? C307 C301 C302 C310 0.1(14) . . . . ? C300 C301 C302 C310 177.5(8) . . . . ? C307 C301 C302 C303 -177.4(8) . . . . ? C300 C301 C302 C303 0.1(14) . . . . ? C301 C302 C303 C304 38.7(13) . . . . ? C310 C302 C303 C304 -138.8(9) . . . . ? C301 C302 C303 Rh1 -46.0(10) . . . . ? C310 C302 C303 Rh1 136.5(7) . . . . ? N1 Rh1 C303 C304 90.4(6) . . . . ? N2 Rh1 C303 C304 -88.7(6) . . . . ? C203 Rh1 C303 C304 -2.4(10) . . . . ? C104 Rh1 C303 C304 -179.8(5) . . . . ? C103 Rh1 C303 C304 -177.8(6) . . . . ? C204 Rh1 C303 C304 -0.3(7) . . . . ? N1 Rh1 C303 C302 -149.6(6) . . . . ? N2 Rh1 C303 C302 31.2(6) . . . . ? C203 Rh1 C303 C302 117.6(8) . . . . ? C104 Rh1 C303 C302 -59.8(7) . . . . ? C103 Rh1 C303 C302 -57.9(7) . . . . ? C204 Rh1 C303 C302 119.6(6) . . . . ? C304 Rh1 C303 C302 120.0(9) . . . . ? C302 C303 C304 C305 1.3(14) . . . . ? Rh1 C303 C304 C305 109.5(9) . . . . ? C302 C303 C304 Rh1 -108.2(8) . . . . ? N1 Rh1 C304 C303 -89.3(6) . . . . ? N2 Rh1 C304 C303 89.6(5) . . . . ? C203 Rh1 C304 C303 178.8(5) . . . . ? C104 Rh1 C304 C303 0.5(11) . . . . ? C103 Rh1 C304 C303 2.4(7) . . . . ? C204 Rh1 C304 C303 179.7(6) . . . . ? N1 Rh1 C304 C305 150.4(7) . . . . ? N2 Rh1 C304 C305 -30.7(7) . . . . ? C203 Rh1 C304 C305 58.5(7) . . . . ? C104 Rh1 C304 C305 -119.8(9) . . . . ? C103 Rh1 C304 C305 -117.8(7) . . . . ? C204 Rh1 C304 C305 59.4(7) . . . . ? C303 Rh1 C304 C305 -120.3(9) . . . . ? C303 C304 C305 C311 139.6(9) . . . . ? Rh1 C304 C305 C311 -135.1(7) . . . . ? C303 C304 C305 C306 -41.7(14) . . . . ? Rh1 C304 C305 C306 43.7(11) . . . . ? C311 C305 C306 C314 -2.8(14) . . . . ? C304 C305 C306 C314 178.4(9) . . . . ? C311 C305 C306 C300 -177.9(8) . . . . ? C304 C305 C306 C300 3.3(14) . . . . ? C301 C300 C306 C314 -111.7(10) . . . . ? N2 C300 C306 C314 124.1(9) . . . . ? C301 C300 C306 C305 63.4(11) . . . . ? N2 C300 C306 C305 -60.7(11) . . . . ? C302 C301 C307 C308 -1.4(15) . . . . ? C300 C301 C307 C308 -178.9(9) . . . . ? C301 C307 C308 C309 1.7(15) . . . . ? C307 C308 C309 C310 -0.8(16) . . . . ? C308 C309 C310 C302 -0.5(16) . . . . ? C301 C302 C310 C309 0.9(14) . . . . ? C303 C302 C310 C309 178.5(8) . . . . ? C306 C305 C311 C312 2.9(13) . . . . ? C304 C305 C311 C312 -178.2(8) . . . . ? C305 C311 C312 C313 -1.9(15) . . . . ? C311 C312 C313 C314 0.7(16) . . . . ? C305 C306 C314 C313 1.7(15) . . . . ? C300 C306 C314 C313 176.9(9) . . . . ? C312 C313 C314 C306 -0.6(16) . . . . ? C500 N3 C400 C406 -68.5(8) . . . . ? Rh2 N3 C400 C406 63.6(8) . . . . ? C500 N3 C400 C401 167.3(7) . . . . ? Rh2 N3 C400 C401 -60.7(8) . . . . ? N3 C400 C401 C407 -123.2(9) . . . . ? C406 C400 C401 C407 108.6(9) . . . . ? N3 C400 C401 C402 58.1(11) . . . . ? C406 C400 C401 C402 -70.1(10) . . . . ? C407 C401 C402 C410 0.3(12) . . . . ? C400 C401 C402 C410 179.0(8) . . . . ? C407 C401 C402 C403 -178.0(8) . . . . ? C400 C401 C402 C403 0.7(12) . . . . ? C410 C402 C403 C404 -137.4(9) . . . . ? C401 C402 C403 C404 40.9(13) . . . . ? C410 C402 C403 Rh2 136.9(7) . . . . ? C401 C402 C403 Rh2 -44.8(10) . . . . ? N3 Rh2 C403 C404 -88.7(5) . . . . ? N4 Rh2 C403 C404 92.1(5) . . . . ? C503 Rh2 C403 C404 4.2(7) . . . . ? C504 Rh2 C403 C404 11.7(16) . . . . ? C603 Rh2 C403 C404 -179.3(6) . . . . ? C604 Rh2 C403 C404 178.8(5) . . . . ? N3 Rh2 C403 C402 31.9(6) . . . . ? N4 Rh2 C403 C402 -147.3(6) . . . . ? C404 Rh2 C403 C402 120.6(8) . . . . ? C503 Rh2 C403 C402 124.8(6) . . . . ? C504 Rh2 C403 C402 132.3(13) . . . . ? C603 Rh2 C403 C402 -58.7(6) . . . . ? C604 Rh2 C403 C402 -60.6(7) . . . . ? C402 C403 C404 C405 -1.1(14) . . . . ? Rh2 C403 C404 C405 109.4(8) . . . . ? C402 C403 C404 Rh2 -110.5(8) . . . . ? N3 Rh2 C404 C403 91.8(5) . . . . ? N4 Rh2 C404 C403 -87.2(5) . . . . ? C503 Rh2 C404 C403 -176.7(5) . . . . ? C504 Rh2 C404 C403 -176.4(5) . . . . ? C603 Rh2 C404 C403 0.8(6) . . . . ? C604 Rh2 C404 C403 -2.4(10) . . . . ? N3 Rh2 C404 C405 -27.9(6) . . . . ? N4 Rh2 C404 C405 153.1(6) . . . . ? C403 Rh2 C404 C405 -119.7(8) . . . . ? C503 Rh2 C404 C405 63.6(6) . . . . ? C504 Rh2 C404 C405 63.9(8) . . . . ? C603 Rh2 C404 C405 -118.9(6) . . . . ? C604 Rh2 C404 C405 -122.1(8) . . . . ? C403 C404 C405 C411 142.7(9) . . . . ? Rh2 C404 C405 C411 -133.8(7) . . . . ? C403 C404 C405 C406 -37.9(13) . . . . ? Rh2 C404 C405 C406 45.6(10) . . . . ? C411 C405 C406 C414 -4.8(13) . . . . ? C404 C405 C406 C414 175.8(8) . . . . ? C411 C405 C406 C400 174.0(8) . . . . ? C404 C405 C406 C400 -5.4(13) . . . . ? N3 C400 C406 C405 -55.0(10) . . . . ? C401 C400 C406 C405 73.1(10) . . . . ? N3 C400 C406 C414 123.8(9) . . . . ? C401 C400 C406 C414 -108.1(9) . . . . ? C402 C401 C407 C408 2.3(14) . . . . ? C400 C401 C407 C408 -176.4(9) . . . . ? C401 C407 C408 C409 -3.4(15) . . . . ? C407 C408 C409 C410 1.7(14) . . . . ? C408 C409 C410 C402 0.9(13) . . . . ? C401 C402 C410 C409 -1.9(13) . . . . ? C403 C402 C410 C409 176.3(8) . . . . ? C406 C405 C411 C412 3.9(14) . . . . ? C404 C405 C411 C412 -176.7(8) . . . . ? C405 C411 C412 C413 -1.0(14) . . . . ? C411 C412 C413 C414 -0.8(14) . . . . ? C412 C413 C414 C406 -0.4(15) . . . . ? C405 C406 C414 C413 3.2(13) . . . . ? C400 C406 C414 C413 -175.6(9) . . . . ? C400 N3 C500 C501 73.4(9) . . . . ? Rh2 N3 C500 C501 -59.5(9) . . . . ? C400 N3 C500 C506 -163.1(7) . . . . ? Rh2 N3 C500 C506 64.0(8) . . . . ? N3 C500 C501 C502 54.6(11) . . . . ? C506 C500 C501 C502 -72.2(9) . . . . ? N3 C500 C501 C507 -125.0(8) . . . . ? C506 C500 C501 C507 108.2(9) . . . . ? C507 C501 C502 C510 -0.5(12) . . . . ? C500 C501 C502 C510 180.0(8) . . . . ? C507 C501 C502 C503 -177.1(7) . . . . ? C500 C501 C502 C503 3.4(12) . . . . ? C510 C502 C503 C504 -133.7(8) . . . . ? C501 C502 C503 C504 43.0(12) . . . . ? C510 C502 C503 Rh2 140.4(7) . . . . ? C501 C502 C503 Rh2 -43.0(10) . . . . ? N3 Rh2 C503 C504 -90.3(5) . . . . ? N4 Rh2 C503 C504 89.8(5) . . . . ? C403 Rh2 C503 C504 177.1(5) . . . . ? C404 Rh2 C503 C504 179.7(5) . . . . ? C603 Rh2 C503 C504 4.2(9) . . . . ? C604 Rh2 C503 C504 2.5(6) . . . . ? N3 Rh2 C503 C502 28.4(7) . . . . ? N4 Rh2 C503 C502 -151.6(7) . . . . ? C403 Rh2 C503 C502 -64.3(8) . . . . ? C404 Rh2 C503 C502 -61.7(7) . . . . ? C504 Rh2 C503 C502 118.6(9) . . . . ? C603 Rh2 C503 C502 122.8(7) . . . . ? C604 Rh2 C503 C502 121.1(6) . . . . ? C502 C503 C504 C505 -3.5(13) . . . . ? Rh2 C503 C504 C505 109.1(8) . . . . ? C502 C503 C504 Rh2 -112.6(8) . . . . ? N3 Rh2 C504 C505 -27.4(7) . . . . ? N4 Rh2 C504 C505 152.1(7) . . . . ? C403 Rh2 C504 C505 -127.7(13) . . . . ? C404 Rh2 C504 C505 -118.5(6) . . . . ? C503 Rh2 C504 C505 -118.1(9) . . . . ? C603 Rh2 C504 C505 64.1(7) . . . . ? C604 Rh2 C504 C505 64.1(7) . . . . ? N3 Rh2 C504 C503 90.8(5) . . . . ? N4 Rh2 C504 C503 -89.8(5) . . . . ? C403 Rh2 C504 C503 -9.6(17) . . . . ? C404 Rh2 C504 C503 -0.4(7) . . . . ? C603 Rh2 C504 C503 -177.8(5) . . . . ? C604 Rh2 C504 C503 -177.7(6) . . . . ? C503 C504 C505 C506 -42.8(13) . . . . ? Rh2 C504 C505 C506 39.5(11) . . . . ? C503 C504 C505 C511 140.9(8) . . . . ? Rh2 C504 C505 C511 -136.8(7) . . . . ? C511 C505 C506 C514 -3.0(13) . . . . ? C504 C505 C506 C514 -179.2(8) . . . . ? C511 C505 C506 C500 -179.7(8) . . . . ? C504 C505 C506 C500 4.1(13) . . . . ? N3 C500 C506 C505 -62.9(11) . . . . ? C501 C500 C506 C505 66.7(10) . . . . ? N3 C500 C506 C514 120.5(8) . . . . ? C501 C500 C506 C514 -109.9(9) . . . . ? C502 C501 C507 C508 2.6(12) . . . . ? C500 C501 C507 C508 -177.9(8) . . . . ? C501 C507 C508 C509 -3.5(14) . . . . ? C507 C508 C509 C510 2.3(14) . . . . ? C508 C509 C510 C502 -0.2(13) . . . . ? C501 C502 C510 C509 -0.7(12) . . . . ? C503 C502 C510 C509 175.9(8) . . . . ? C506 C505 C511 C512 1.5(14) . . . . ? C504 C505 C511 C512 177.9(8) . . . . ? C505 C511 C512 C513 2.2(15) . . . . ? C511 C512 C513 C514 -4.3(16) . . . . ? C512 C513 C514 C506 2.7(15) . . . . ? C505 C506 C514 C513 1.0(13) . . . . ? C500 C506 C514 C513 177.7(8) . . . . ? Rh2 N4 C600 C601 -59.1(10) . . . . ? Rh2 N4 C600 C606 65.2(9) . . . . ? N4 C600 C601 C607 -123.0(10) . . . . ? C606 C600 C601 C607 114.3(11) . . . . ? N4 C600 C601 C602 60.0(12) . . . . ? C606 C600 C601 C602 -62.8(12) . . . . ? C607 C601 C602 C610 0.7(14) . . . . ? C600 C601 C602 C610 177.8(9) . . . . ? C607 C601 C602 C603 -177.5(9) . . . . ? C600 C601 C602 C603 -0.5(14) . . . . ? C610 C602 C603 C604 -137.9(10) . . . . ? C601 C602 C603 C604 40.3(14) . . . . ? C610 C602 C603 Rh2 134.7(7) . . . . ? C601 C602 C603 Rh2 -47.1(10) . . . . ? N3 Rh2 C603 C604 91.9(6) . . . . ? N4 Rh2 C603 C604 -88.7(6) . . . . ? C403 Rh2 C603 C604 -177.0(6) . . . . ? C404 Rh2 C603 C604 -177.5(5) . . . . ? C503 Rh2 C603 C604 -2.7(10) . . . . ? C504 Rh2 C603 C604 0.1(7) . . . . ? N3 Rh2 C603 C602 -144.4(7) . . . . ? N4 Rh2 C603 C602 35.0(7) . . . . ? C403 Rh2 C603 C602 -53.4(7) . . . . ? C404 Rh2 C603 C602 -53.9(8) . . . . ? C503 Rh2 C603 C602 120.9(7) . . . . ? C504 Rh2 C603 C602 123.7(7) . . . . ? C604 Rh2 C603 C602 123.7(10) . . . . ? C602 C603 C604 C605 -1.6(14) . . . . ? Rh2 C603 C604 C605 106.8(8) . . . . ? C602 C603 C604 Rh2 -108.4(9) . . . . ? N3 Rh2 C604 C603 -88.9(6) . . . . ? N4 Rh2 C604 C603 90.1(6) . . . . ? C403 Rh2 C604 C603 3.2(7) . . . . ? C404 Rh2 C604 C603 4.9(11) . . . . ? C503 Rh2 C604 C603 178.5(5) . . . . ? C504 Rh2 C604 C603 -179.9(6) . . . . ? N3 Rh2 C604 C605 152.1(7) . . . . ? N4 Rh2 C604 C605 -28.8(7) . . . . ? C403 Rh2 C604 C605 -115.7(7) . . . . ? C404 Rh2 C604 C605 -114.0(8) . . . . ? C503 Rh2 C604 C605 59.6(8) . . . . ? C504 Rh2 C604 C605 61.1(7) . . . . ? C603 Rh2 C604 C605 -119.0(10) . . . . ? C603 C604 C605 C606 -41.8(15) . . . . ? Rh2 C604 C605 C606 41.0(12) . . . . ? C603 C604 C605 C611 143.6(9) . . . . ? Rh2 C604 C605 C611 -133.5(7) . . . . ? C611 C605 C606 C614 -2.3(15) . . . . ? C604 C605 C606 C614 -176.8(9) . . . . ? C611 C605 C606 C600 -179.8(8) . . . . ? C604 C605 C606 C600 5.7(15) . . . . ? N4 C600 C606 C605 -64.6(11) . . . . ? C601 C600 C606 C605 60.0(12) . . . . ? N4 C600 C606 C614 117.7(9) . . . . ? C601 C600 C606 C614 -117.7(10) . . . . ? C602 C601 C607 C608 0.5(16) . . . . ? C600 C601 C607 C608 -176.6(10) . . . . ? C601 C607 C608 C609 -1.2(16) . . . . ? C607 C608 C609 C610 0.6(16) . . . . ? C608 C609 C610 C602 0.7(15) . . . . ? C601 C602 C610 C609 -1.4(14) . . . . ? C603 C602 C610 C609 176.9(9) . . . . ? C606 C605 C611 C612 2.6(14) . . . . ? C604 C605 C611 C612 177.5(9) . . . . ? C605 C611 C612 C613 -2.0(16) . . . . ? C611 C612 C613 C614 1.0(19) . . . . ? C612 C613 C614 C606 -0.6(17) . . . . ? C605 C606 C614 C613 1.3(16) . . . . ? C600 C606 C614 C613 178.9(9) . . . . ? C701 O2 C700 C703 5(3) . . . . ? C700 O2 C701 C702 28(3) . . . . ? O2 C701 C702 C703 -42(3) . . . . ? O2 C700 C703 C702 -31(4) . . . . ? C701 C702 C703 C700 48(4) . . . . ? C803 O1 C800 C801 -4(3) . . . . ? O1 C800 C801 C802 23(3) . . . . ? C800 C801 C802 C803 -29(2) . . . . ? C800 O1 C803 C802 -18(3) . . . . ? C801 C802 C803 O1 30(3) . . . . ? C900 C901 C902 C903 -153(4) . . . . ? C901 C902 C903 C904 171(4) . . . . ? C902 C903 C904 C905 159(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #====================================================================== # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];,./ #========================================================================= # END of CIF #=========================================================================