# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Atsuhiro Osuka' _publ_contact_author_email OSUKA@KUCHEM.KYOTO-U.AC.JP _publ_section_title ; Bis-rhodium hexaphyrins: metalation of [28]hexaphyrin and a smooth H\"uckel aromatic-antiaromatic interconversion ; loop_ _publ_author_name 'Atsuhiro Osuka' 'Naoki Aratani' 'Dongho Kim' 'Jae Seok Lee' 'Jong Min Lim' 'Harapriya Rath' 'Hiroshi Shinokubo' # Attachment '3.CIF' data_shelxl _database_code_depnum_ccdc_archive 'CCDC 720404' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C70 H14 F30 N6 O4 Rh2), 1.59(C8 H18), 5.81(C7 H8)' _chemical_formula_sum 'C193.44 H103.19 F60 N12 O8 Rh4' _chemical_formula_weight 4269.5 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.218(5) _cell_length_b 17.094(6) _cell_length_c 18.776(6) _cell_angle_alpha 80.895(12) _cell_angle_beta 67.008(11) _cell_angle_gamma 72.583(12) _cell_volume 4285(2) _cell_formula_units_Z 1 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 31096 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour violet _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.654 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2128 _exptl_absorpt_coefficient_mu 0.509 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7169 _exptl_absorpt_correction_T_max 0.8622 _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 5.00 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40647 _diffrn_reflns_av_R_equivalents 0.0498 _diffrn_reflns_av_sigmaI/netI 0.0731 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.49 _reflns_number_total 19304 _reflns_number_gt 13319 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+1.6037P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19304 _refine_ls_number_parameters 1332 _refine_ls_number_restraints 67 _refine_ls_R_factor_all 0.0884 _refine_ls_R_factor_gt 0.0562 _refine_ls_wR_factor_ref 0.1691 _refine_ls_wR_factor_gt 0.1495 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.66529(2) 0.126592(19) 0.268364(18) 0.02614(9) Uani 1 1 d . . . Rh2 Rh 0.97282(2) -0.134353(19) 0.328153(18) 0.02728(10) Uani 1 1 d . . . F1 F 0.5852(2) 0.2157(2) -0.01598(19) 0.0646(9) Uani 1 1 d . . . F2 F 0.4660(3) 0.3140(3) -0.0852(2) 0.0946(15) Uani 1 1 d . . . F3 F 0.3108(3) 0.4357(3) -0.0066(3) 0.0964(16) Uani 1 1 d . . . F4 F 0.2758(3) 0.4562(2) 0.1421(3) 0.0907(14) Uani 1 1 d . . . F5 F 0.3949(2) 0.3583(2) 0.2122(2) 0.0651(9) Uani 1 1 d . . . F6 F 1.05278(19) 0.23279(16) 0.07141(15) 0.0393(6) Uani 1 1 d . . . F7 F 1.1483(2) 0.33822(18) 0.0787(2) 0.0538(8) Uani 1 1 d . . . F8 F 1.0544(3) 0.4598(2) 0.1787(2) 0.0702(10) Uani 1 1 d . . . F9 F 0.8614(3) 0.4783(2) 0.2703(2) 0.0773(12) Uani 1 1 d . . . F10 F 0.7674(2) 0.36866(19) 0.2694(2) 0.0590(9) Uani 1 1 d . . . F11 F 1.1367(2) 0.00129(19) 0.38340(16) 0.0488(7) Uani 1 1 d . . . F12 F 1.2014(3) 0.1050(3) 0.4298(2) 0.0783(11) Uani 1 1 d . . . F13 F 1.2522(3) 0.2352(2) 0.3362(3) 0.0952(15) Uani 1 1 d . . . F14 F 1.2387(3) 0.2584(2) 0.1945(3) 0.0768(12) Uani 1 1 d . . . F15 F 1.1788(2) 0.15304(18) 0.14584(17) 0.0461(7) Uani 1 1 d . . . F16 F 1.3060(3) -0.3578(2) 0.10881(19) 0.0624(9) Uani 1 1 d . . . F17 F 1.4730(3) -0.4775(2) 0.0904(2) 0.0781(12) Uani 1 1 d . . . F18 F 1.5339(2) -0.5320(2) 0.2124(3) 0.0840(13) Uani 1 1 d . . . F19 F 1.4247(3) -0.4683(2) 0.3518(3) 0.0750(11) Uani 1 1 d . . . F20 F 1.2544(2) -0.3505(2) 0.37166(19) 0.0538(8) Uani 1 1 d . . . F21 F 0.7174(3) -0.3295(2) 0.2626(2) 0.0599(9) Uani 1 1 d . . . F22 F 0.6195(3) -0.4397(3) 0.3489(3) 0.0887(13) Uani 1 1 d . . . F23 F 0.6331(4) -0.4963(3) 0.4874(3) 0.0955(14) Uani 1 1 d . . . F24 F 0.7402(3) -0.4389(2) 0.5424(2) 0.0804(12) Uani 1 1 d . . . F25 F 0.8330(3) -0.3254(2) 0.4592(2) 0.0624(9) Uani 1 1 d . . . F26 F 0.5607(3) -0.1963(2) 0.2303(2) 0.0613(9) Uani 1 1 d . . . F27 F 0.4204(4) -0.2718(3) 0.3150(3) 0.1007(17) Uani 1 1 d . . . F28 F 0.2692(4) -0.1995(4) 0.4422(3) 0.137(2) Uani 1 1 d . . . F29 F 0.2692(3) -0.0569(3) 0.4886(3) 0.1056(17) Uani 1 1 d . . . F30 F 0.4118(2) 0.0173(2) 0.4045(2) 0.0613(9) Uani 1 1 d . . . O1 O 0.6061(3) 0.0180(2) 0.41082(19) 0.0461(8) Uani 1 1 d . . . O2 O 0.7527(3) 0.1824(2) 0.3619(2) 0.0490(9) Uani 1 1 d . . . O3 O 0.7702(3) -0.1351(2) 0.4410(2) 0.0503(9) Uani 1 1 d . . . O4 O 0.9287(3) 0.0181(2) 0.4083(2) 0.0578(11) Uani 1 1 d . . . N1 N 0.5859(2) 0.0948(2) 0.2136(2) 0.0271(7) Uani 1 1 d . . . N2 N 0.7043(2) 0.2102(2) 0.1749(2) 0.0273(7) Uani 1 1 d . . . N3 N 0.9828(2) 0.1340(2) 0.2200(2) 0.0259(7) Uani 1 1 d . . . H1 H 0.9971 0.1713 0.2378 0.031 Uiso 1 1 calc R . . N4 N 1.1168(3) -0.1314(2) 0.2588(2) 0.0288(7) Uani 1 1 d . . . N5 N 1.0035(2) -0.2483(2) 0.2854(2) 0.0315(8) Uani 1 1 d . . . N6 N 0.6907(3) -0.1604(2) 0.3023(2) 0.0292(7) Uani 1 1 d . . . H2 H 0.6472 -0.1840 0.3376 0.035 Uiso 1 1 calc R . . C1 C 0.5416(3) 0.0318(3) 0.2323(3) 0.0307(9) Uani 1 1 d . . . C2 C 0.4634(3) 0.0517(3) 0.2039(3) 0.0429(12) Uani 1 1 d . . . H3 H 0.4208 0.0184 0.2100 0.051 Uiso 1 1 calc R . . C3 C 0.4601(3) 0.1264(3) 0.1669(3) 0.0387(11) Uani 1 1 d . . . H4 H 0.4154 0.1551 0.1418 0.046 Uiso 1 1 calc R . . C4 C 0.5369(3) 0.1537(3) 0.1728(2) 0.0306(9) Uani 1 1 d . . . C5 C 0.5597(3) 0.2278(3) 0.1409(3) 0.0306(9) Uani 1 1 d . . . C6 C 0.6396(3) 0.2527(3) 0.1393(2) 0.0293(9) Uani 1 1 d . . . C7 C 0.6674(3) 0.3246(3) 0.0988(3) 0.0369(10) Uani 1 1 d . . . H5 H 0.6341 0.3646 0.0702 0.044 Uiso 1 1 calc R . . C8 C 0.7511(3) 0.3248(3) 0.1091(3) 0.0372(10) Uani 1 1 d . . . H6 H 0.7871 0.3652 0.0891 0.045 Uiso 1 1 calc R . . C9 C 0.7748(3) 0.2525(2) 0.1556(2) 0.0266(8) Uani 1 1 d . . . C10 C 0.8616(3) 0.2294(2) 0.1738(2) 0.0268(8) Uani 1 1 d . . . C11 C 0.9103(3) 0.1504(2) 0.1896(2) 0.0239(8) Uani 1 1 d . . . C12 C 0.9087(3) 0.0721(2) 0.1714(2) 0.0254(8) Uani 1 1 d . . . H7 H 0.8638 0.0634 0.1516 0.031 Uiso 1 1 calc R . . C13 C 0.9810(3) 0.0134(3) 0.1869(2) 0.0275(8) Uani 1 1 d . . . H8 H 0.9974 -0.0434 0.1786 0.033 Uiso 1 1 calc R . . C14 C 1.0300(3) 0.0522(2) 0.2189(2) 0.0252(8) Uani 1 1 d . . . C15 C 1.1098(3) 0.0181(3) 0.2408(2) 0.0273(8) Uani 1 1 d . . . C16 C 1.1594(3) -0.0675(3) 0.2412(2) 0.0276(8) Uani 1 1 d . . . C17 C 1.2637(3) -0.0977(3) 0.2178(3) 0.0331(9) Uani 1 1 d . . . H9 H 1.3097 -0.0655 0.2037 0.040 Uiso 1 1 calc R . . C18 C 1.2859(3) -0.1810(3) 0.2193(3) 0.0325(9) Uani 1 1 d . . . H10 H 1.3500 -0.2179 0.2060 0.039 Uiso 1 1 calc R . . C19 C 1.1946(3) -0.2021(3) 0.2447(2) 0.0297(9) Uani 1 1 d . . . C20 C 1.1832(3) -0.2814(3) 0.2523(3) 0.0320(9) Uani 1 1 d . . . C21 C 1.0961(3) -0.3030(3) 0.2677(3) 0.0319(9) Uani 1 1 d . . . C22 C 1.0890(4) -0.3839(3) 0.2671(3) 0.0454(12) Uani 1 1 d . . . H11 H 1.1415 -0.4327 0.2582 0.055 Uiso 1 1 calc R . . C23 C 0.9930(4) -0.3779(3) 0.2816(3) 0.0472(13) Uani 1 1 d . . . H12 H 0.9656 -0.4219 0.2842 0.057 Uiso 1 1 calc R . . C24 C 0.9406(3) -0.2942(3) 0.2922(3) 0.0348(10) Uani 1 1 d . . . C25 C 0.8363(3) -0.2639(3) 0.3077(3) 0.0358(10) Uani 1 1 d . . . C26 C 0.7912(3) -0.1905(3) 0.2803(3) 0.0310(9) Uani 1 1 d . . . C27 C 0.8332(3) -0.1314(3) 0.2218(2) 0.0326(9) Uani 1 1 d . . . H13 H 0.9018 -0.1353 0.1958 0.039 Uiso 1 1 calc R . . C28 C 0.7610(3) -0.0717(3) 0.2106(2) 0.0308(9) Uani 1 1 d . . . H14 H 0.7690 -0.0257 0.1753 0.037 Uiso 1 1 calc R . . C29 C 0.6669(3) -0.0876(2) 0.2613(2) 0.0276(8) Uani 1 1 d . . . C30 C 0.5712(3) -0.0461(3) 0.2696(3) 0.0304(9) Uani 1 1 d . . . C31 C 0.4942(3) 0.2837(3) 0.1005(3) 0.0362(10) Uani 1 1 d . . . C32 C 0.5097(4) 0.2751(3) 0.0243(3) 0.0481(13) Uani 1 1 d . . . C33 C 0.4478(5) 0.3248(4) -0.0109(4) 0.0624(18) Uani 1 1 d . . . C34 C 0.3704(5) 0.3855(4) 0.0271(5) 0.067(2) Uani 1 1 d . . . C35 C 0.3521(4) 0.3963(3) 0.1037(5) 0.0605(17) Uani 1 1 d . . . C36 C 0.4147(4) 0.3454(3) 0.1390(3) 0.0447(12) Uani 1 1 d . . . C37 C 0.9076(3) 0.2954(2) 0.1721(3) 0.0291(9) Uani 1 1 d . . . C38 C 1.0044(3) 0.2914(2) 0.1229(3) 0.0311(9) Uani 1 1 d . . . C39 C 1.0539(4) 0.3459(3) 0.1256(3) 0.0417(11) Uani 1 1 d . . . C40 C 1.0066(4) 0.4076(3) 0.1754(4) 0.0469(13) Uani 1 1 d . . . C41 C 0.8610(3) 0.3603(3) 0.2206(3) 0.0404(11) Uani 1 1 d . . . C42 C 0.9091(4) 0.4164(3) 0.2214(4) 0.0530(14) Uani 1 1 d . . . C43 C 1.1520(3) 0.0742(3) 0.2634(3) 0.0303(9) Uani 1 1 d . . . C44 C 1.1805(3) 0.1398(3) 0.2166(3) 0.0375(10) Uani 1 1 d . . . C45 C 1.2133(4) 0.1945(3) 0.2418(4) 0.0540(15) Uani 1 1 d . . . C46 C 1.2203(4) 0.1827(4) 0.3128(5) 0.0649(19) Uani 1 1 d . . . C47 C 1.1961(4) 0.1163(4) 0.3602(4) 0.0555(15) Uani 1 1 d . . . C48 C 1.1621(3) 0.0633(3) 0.3347(3) 0.0390(11) Uani 1 1 d . . . C49 C 1.2747(3) -0.3500(3) 0.2410(3) 0.0354(10) Uani 1 1 d . . . C50 C 1.3333(4) -0.3850(3) 0.1700(3) 0.0446(12) Uani 1 1 d . . . C51 C 1.4187(4) -0.4457(3) 0.1604(4) 0.0540(15) Uani 1 1 d . . . C52 C 1.4495(4) -0.4737(3) 0.2214(4) 0.0588(17) Uani 1 1 d . . . C53 C 1.3941(4) -0.4413(3) 0.2923(4) 0.0532(14) Uani 1 1 d . . . C54 C 1.3071(3) -0.3806(3) 0.3022(3) 0.0421(12) Uani 1 1 d . . . C55 C 0.7769(3) -0.3228(3) 0.3567(4) 0.0486(13) Uani 1 1 d . . . C56 C 0.7213(4) -0.3530(3) 0.3327(4) 0.0540(14) Uani 1 1 d . . . C57 C 0.6726(4) -0.4127(4) 0.3770(4) 0.0596(16) Uani 1 1 d . . . C58 C 0.6800(4) -0.4425(4) 0.4490(5) 0.070(2) Uani 1 1 d . . . C59 C 0.7335(5) -0.4115(4) 0.4740(4) 0.0617(16) Uani 1 1 d . . . C60 C 0.7844(4) -0.3536(3) 0.4305(3) 0.0371(10) Uani 1 1 d . . . C61 C 0.4916(3) -0.0868(3) 0.3146(3) 0.0386(11) Uani 1 1 d . . . C62 C 0.4899(4) -0.1609(3) 0.2943(4) 0.0501(14) Uani 1 1 d . . . C63 C 0.4160(6) -0.1988(4) 0.3372(5) 0.069(2) Uani 1 1 d . . . C64 C 0.3400(5) -0.1623(5) 0.4019(5) 0.085(3) Uani 1 1 d . . . C65 C 0.3400(4) -0.0903(5) 0.4241(4) 0.072(2) Uani 1 1 d . . . C66 C 0.4149(4) -0.0528(4) 0.3802(3) 0.0512(14) Uani 1 1 d . . . C67 C 0.6266(3) 0.0572(3) 0.3554(3) 0.0342(10) Uani 1 1 d . . . C68 C 0.7223(3) 0.1621(3) 0.3230(3) 0.0352(10) Uani 1 1 d . . . C69 C 0.8478(3) -0.1380(3) 0.3962(3) 0.0354(10) Uani 1 1 d . . . C70 C 0.9479(3) -0.0391(3) 0.3755(3) 0.0379(11) Uani 1 1 d . . . C99 C 0.9325(13) 0.2441(10) -0.0699(9) 0.064(5) Uani 0.594(8) 1 d PD A 1 H52 H 0.9938 0.2501 -0.0684 0.095 Uiso 0.594(8) 1 calc PR A 1 H53 H 0.8762 0.2857 -0.0385 0.095 Uiso 0.594(8) 1 calc PR A 1 H54 H 0.9354 0.2513 -0.1235 0.095 Uiso 0.594(8) 1 calc PR A 1 C77 C 0.9199(8) 0.1580(7) -0.0371(6) 0.059(3) Uani 0.594(8) 1 d PD A 1 H55 H 0.9777 0.1164 -0.0686 0.071 Uiso 0.594(8) 1 calc PR A 1 H56 H 0.9192 0.1506 0.0164 0.071 Uiso 0.594(8) 1 calc PR A 1 C76 C 0.8261(9) 0.1429(10) -0.0365(9) 0.056(4) Uani 0.594(8) 1 d PD A 1 H57 H 0.7693 0.1870 -0.0080 0.067 Uiso 0.594(8) 1 calc PR A 1 H58 H 0.8291 0.1480 -0.0906 0.067 Uiso 0.594(8) 1 calc PR A 1 C75 C 0.8065(12) 0.0640(11) -0.0024(11) 0.060(4) Uani 0.594(8) 1 d PD A 1 H59 H 0.7913 0.0639 0.0539 0.072 Uiso 0.594(8) 1 calc PR A 1 H60 H 0.8688 0.0209 -0.0237 0.072 Uiso 0.594(8) 1 calc PR A 1 C74 C 0.7271(8) 0.0386(6) -0.0123(7) 0.063(3) Uani 0.594(8) 1 d PD A 1 H61 H 0.7371 0.0466 -0.0681 0.076 Uiso 0.594(8) 1 calc PR A 1 H62 H 0.6637 0.0777 0.0154 0.076 Uiso 0.594(8) 1 calc PR A 1 C72 C 0.6263(11) -0.0593(11) 0.0032(9) 0.081(4) Uani 0.594(8) 1 d PD A 1 H63 H 0.6340 -0.0489 -0.0520 0.097 Uiso 0.594(8) 1 calc PR A 1 H64 H 0.5660 -0.0188 0.0335 0.097 Uiso 0.594(8) 1 calc PR A 1 C71 C 0.6129(15) -0.1446(12) 0.0289(10) 0.097(6) Uani 0.594(8) 1 d PD A 1 H65 H 0.5500 -0.1472 0.0277 0.145 Uiso 0.594(8) 1 calc PR A 1 H66 H 0.6125 -0.1577 0.0817 0.145 Uiso 0.594(8) 1 calc PR A 1 H67 H 0.6674 -0.1844 -0.0062 0.145 Uiso 0.594(8) 1 calc PR A 1 C73 C 0.7137(8) -0.0464(8) 0.0130(6) 0.066(3) Uani 0.594(8) 1 d PD A 1 H68 H 0.7740 -0.0867 -0.0174 0.079 Uiso 0.594(8) 1 calc PR A 1 H69 H 0.7061 -0.0569 0.0682 0.079 Uiso 0.594(8) 1 calc PR A 1 C78 C 0.5811(6) 0.3481(5) 0.4666(7) 0.120(4) Uani 1 1 d . . . H46 H 0.5990 0.3890 0.4245 0.180 Uiso 1 1 calc R . . H47 H 0.6413 0.3097 0.4710 0.180 Uiso 1 1 calc R . . H48 H 0.5414 0.3757 0.5154 0.180 Uiso 1 1 calc R . . C79 C 0.5214(4) 0.3013(3) 0.4494(4) 0.0581(16) Uani 1 1 d . . . C80 C 0.4991(5) 0.3153(4) 0.3806(4) 0.082(3) Uani 1 1 d . . . H15 H 0.5220 0.3554 0.3420 0.099 Uiso 1 1 calc R . . C81 C 0.4436(5) 0.2698(5) 0.3709(4) 0.0734(19) Uani 1 1 d . . . H16 H 0.4275 0.2798 0.3257 0.088 Uiso 1 1 calc R . . C82 C 0.4129(4) 0.2135(4) 0.4222(4) 0.0620(16) Uani 1 1 d . . . H17 H 0.3744 0.1836 0.4140 0.074 Uiso 1 1 calc R . . C83 C 0.4348(4) 0.1972(4) 0.4864(3) 0.0501(13) Uani 1 1 d . . . H18 H 0.4132 0.1550 0.5225 0.060 Uiso 1 1 calc R . . C84 C 0.4885(4) 0.2411(4) 0.5003(3) 0.0495(13) Uani 1 1 d . . . H19 H 0.5027 0.2291 0.5464 0.059 Uiso 1 1 calc R . . C92 C 0.9464(8) 0.2714(6) 0.3681(4) 0.221(7) Uani 1 1 d GU . . H23 H 0.9326 0.2643 0.3247 0.265 Uiso 1 1 calc R . . C93 C 0.9321(5) 0.2153(4) 0.4311(6) 0.115(4) Uani 1 1 d G . . H24 H 0.9085 0.1699 0.4308 0.139 Uiso 1 1 calc R . . C94 C 0.9524(5) 0.2257(5) 0.4946(4) 0.147(5) Uani 1 1 d G . . H25 H 0.9426 0.1873 0.5376 0.176 Uiso 1 1 calc R . . C95 C 0.9869(6) 0.2922(6) 0.4950(4) 0.135(4) Uani 1 1 d G . . H26 H 1.0008 0.2993 0.5383 0.162 Uiso 1 1 calc R . . C96 C 1.0012(7) 0.3483(5) 0.4319(6) 0.153(5) Uani 1 1 d G . . C97 C 0.9810(9) 0.3379(6) 0.3685(5) 0.228(7) Uani 1 1 d GU . . H27 H 0.9908 0.3762 0.3254 0.274 Uiso 1 1 calc R . . C98 C 1.0476(19) 0.4192(10) 0.4241(14) 0.315(16) Uani 1 1 d . . . H49 H 1.0568 0.4221 0.4724 0.472 Uiso 1 1 calc R . . H50 H 1.0037 0.4710 0.4138 0.472 Uiso 1 1 calc R . . H51 H 1.1118 0.4097 0.3813 0.472 Uiso 1 1 calc R . . C155 C 0.9512(12) 0.4573(11) -0.0178(11) 0.179(10) Uani 1 1 d D . . H87 H 0.9201 0.4276 -0.0350 0.214 Uiso 1 1 calc R . . C156 C 0.8987(11) 0.5106(11) 0.0363(11) 0.200(12) Uani 1 1 d D . . H88 H 0.8299 0.5176 0.0645 0.240 Uiso 1 1 calc R . . C151 C 0.6806(18) -0.111(2) 0.0476(10) 0.127(13) Uani 0.406(8) 1 d PD A 2 H78 H 0.7302 -0.0954 -0.0011 0.153 Uiso 0.406(8) 1 calc PR A 2 H79 H 0.6716 -0.0758 0.0882 0.153 Uiso 0.406(8) 1 calc PR A 2 C152 C 0.582(2) -0.0929(15) 0.0357(16) 0.108(11) Uani 0.406(8) 1 d PD A 2 H80 H 0.5294 -0.0997 0.0863 0.130 Uiso 0.406(8) 1 calc PR A 2 H81 H 0.5873 -0.1339 0.0012 0.130 Uiso 0.406(8) 1 calc PR A 2 C153 C 0.550(2) -0.0057(16) 0.0002(12) 0.121(12) Uani 0.406(8) 1 d PD . 2 H82 H 0.5493 0.0361 0.0316 0.145 Uiso 0.406(8) 1 calc PR A 2 H83 H 0.5973 0.0000 -0.0532 0.145 Uiso 0.406(8) 1 calc PR A 2 C154 C 0.7211(19) -0.1989(18) 0.0702(15) 0.127(11) Uani 0.406(8) 1 d PD A 2 H84 H 0.7104 -0.2037 0.1255 0.191 Uiso 0.406(8) 1 calc PR A 2 H85 H 0.7921 -0.2165 0.0399 0.191 Uiso 0.406(8) 1 calc PR A 2 H86 H 0.6872 -0.2338 0.0598 0.191 Uiso 0.406(8) 1 calc PR A 2 C157 C 1.0482(12) 0.4459(9) -0.0479(10) 0.163(6) Uani 1 1 d D . . C158 C 1.1040(19) 0.3873(16) -0.1027(12) 0.129(8) Uani 0.50 1 d PD . . H89 H 1.1740 0.3862 -0.1199 0.193 Uiso 0.50 1 calc PR . . H90 H 1.0825 0.4010 -0.1470 0.193 Uiso 0.50 1 calc PR . . H91 H 1.0949 0.3333 -0.0798 0.193 Uiso 0.50 1 calc PR . . C159 C 0.9531(12) 0.0887(15) -0.0179(9) 0.074(5) Uani 0.406(8) 1 d PU A 2 H70 H 0.9745 0.0332 -0.0014 0.089 Uiso 0.406(8) 1 calc PR A 2 C160 C 0.8392(17) 0.1922(14) -0.0655(10) 0.074(5) Uani 0.406(8) 1 d PU A 2 H71 H 0.7822 0.2083 -0.0791 0.089 Uiso 0.406(8) 1 calc PR A 2 C161 C 1.0037(14) 0.1415(13) -0.0293(10) 0.079(5) Uani 0.406(8) 1 d PU A 2 H72 H 1.0609 0.1257 -0.0159 0.095 Uiso 0.406(8) 1 calc PR A 2 C162 C 0.976(2) 0.224(2) -0.0616(17) 0.084(7) Uani 0.406(8) 1 d PU A 2 H73 H 1.0143 0.2611 -0.0686 0.101 Uiso 0.406(8) 1 calc PR A 2 C163 C 0.898(2) 0.245(2) -0.0812(17) 0.073(6) Uani 0.406(8) 1 d PU A 2 H74 H 0.8819 0.2977 -0.1060 0.087 Uiso 0.406(8) 1 calc PR A 2 C164 C 0.8619(15) 0.1200(14) -0.0322(11) 0.060(5) Uani 0.406(8) 1 d PDU A 2 C165 C 0.820(3) 0.048(2) -0.0179(17) 0.084(10) Uani 0.406(8) 1 d PDU A 2 H75 H 0.8563 0.0024 0.0072 0.126 Uiso 0.406(8) 1 calc PR A 2 H76 H 0.8261 0.0305 -0.0673 0.126 Uiso 0.406(8) 1 calc PR A 2 H77 H 0.7501 0.0630 0.0158 0.126 Uiso 0.406(8) 1 calc PR A 2 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 0.02397(16) 0.02667(17) 0.02773(17) 0.00047(13) -0.00960(13) -0.00718(13) Rh2 0.02499(17) 0.02318(17) 0.03043(17) -0.00320(13) -0.00642(13) -0.00566(13) F1 0.0499(18) 0.095(3) 0.0455(17) -0.0019(18) -0.0187(15) -0.0137(18) F2 0.085(3) 0.156(4) 0.070(2) 0.048(3) -0.055(2) -0.062(3) F3 0.074(2) 0.100(3) 0.143(4) 0.072(3) -0.086(3) -0.038(2) F4 0.053(2) 0.054(2) 0.165(4) 0.000(2) -0.061(3) 0.0117(17) F5 0.0561(19) 0.056(2) 0.082(2) -0.0172(18) -0.0358(18) 0.0089(16) F6 0.0369(14) 0.0349(14) 0.0418(14) -0.0028(11) -0.0089(12) -0.0102(11) F7 0.0337(15) 0.0470(17) 0.082(2) 0.0130(16) -0.0209(15) -0.0211(13) F8 0.073(2) 0.0486(19) 0.111(3) -0.0067(19) -0.042(2) -0.0341(18) F9 0.082(2) 0.0441(19) 0.102(3) -0.0387(19) -0.017(2) -0.0148(18) F10 0.0382(16) 0.0449(17) 0.080(2) -0.0276(16) -0.0032(15) -0.0032(13) F11 0.0535(17) 0.0580(19) 0.0420(15) 0.0038(14) -0.0262(14) -0.0159(15) F12 0.088(3) 0.090(3) 0.087(3) -0.029(2) -0.066(2) -0.007(2) F13 0.095(3) 0.068(2) 0.175(5) -0.032(3) -0.090(3) -0.026(2) F14 0.064(2) 0.0422(18) 0.150(4) 0.019(2) -0.060(2) -0.0340(17) F15 0.0388(15) 0.0460(16) 0.0564(18) 0.0115(14) -0.0185(13) -0.0208(13) F16 0.069(2) 0.0441(18) 0.0531(19) -0.0069(15) -0.0059(16) -0.0045(16) F17 0.058(2) 0.0407(18) 0.088(3) -0.0154(17) 0.0196(19) -0.0016(16) F18 0.0387(17) 0.0433(19) 0.136(4) 0.005(2) -0.014(2) 0.0088(15) F19 0.059(2) 0.061(2) 0.108(3) 0.018(2) -0.050(2) -0.0053(17) F20 0.0513(17) 0.0552(19) 0.0563(18) 0.0000(15) -0.0255(15) -0.0092(15) F21 0.070(2) 0.0504(19) 0.075(2) -0.0064(17) -0.0356(18) -0.0232(16) F22 0.082(3) 0.078(3) 0.124(4) -0.022(3) -0.041(3) -0.034(2) F23 0.104(3) 0.067(3) 0.115(3) 0.015(2) -0.025(3) -0.051(3) F24 0.091(3) 0.070(3) 0.072(2) 0.026(2) -0.025(2) -0.030(2) F25 0.062(2) 0.064(2) 0.065(2) 0.0118(17) -0.0276(17) -0.0240(17) F26 0.087(2) 0.0509(19) 0.071(2) 0.0005(17) -0.045(2) -0.0338(18) F27 0.149(4) 0.080(3) 0.144(4) 0.051(3) -0.108(4) -0.085(3) F28 0.098(4) 0.172(5) 0.176(5) 0.106(4) -0.070(4) -0.114(4) F29 0.0377(19) 0.143(4) 0.093(3) 0.042(3) 0.005(2) -0.026(2) F30 0.0402(17) 0.055(2) 0.066(2) 0.0019(16) -0.0010(15) -0.0071(15) O1 0.058(2) 0.046(2) 0.0327(17) 0.0100(15) -0.0148(16) -0.0207(17) O2 0.051(2) 0.064(2) 0.0420(19) -0.0089(17) -0.0193(17) -0.0225(19) O3 0.0400(19) 0.069(3) 0.0398(18) -0.0178(17) -0.0012(16) -0.0217(18) O4 0.052(2) 0.045(2) 0.062(2) -0.0263(19) 0.0044(19) -0.0153(18) N1 0.0213(16) 0.0303(18) 0.0305(17) 0.0042(14) -0.0108(14) -0.0088(14) N2 0.0236(16) 0.0253(17) 0.0334(18) 0.0033(14) -0.0114(14) -0.0082(14) N3 0.0254(16) 0.0226(16) 0.0343(18) -0.0052(14) -0.0136(14) -0.0070(13) N4 0.0300(18) 0.0235(17) 0.0333(18) -0.0006(14) -0.0108(15) -0.0090(14) N5 0.0248(17) 0.0262(18) 0.040(2) -0.0060(15) -0.0074(15) -0.0050(14) N6 0.0283(18) 0.0261(17) 0.0338(18) 0.0003(14) -0.0081(15) -0.0132(14) C1 0.026(2) 0.030(2) 0.040(2) 0.0064(18) -0.0150(18) -0.0130(17) C2 0.035(2) 0.045(3) 0.061(3) 0.016(2) -0.028(2) -0.024(2) C3 0.031(2) 0.043(3) 0.051(3) 0.014(2) -0.025(2) -0.016(2) C4 0.025(2) 0.031(2) 0.035(2) 0.0029(18) -0.0100(17) -0.0104(17) C5 0.025(2) 0.030(2) 0.036(2) 0.0039(18) -0.0131(17) -0.0072(17) C6 0.028(2) 0.031(2) 0.032(2) 0.0048(17) -0.0151(17) -0.0088(17) C7 0.034(2) 0.030(2) 0.052(3) 0.007(2) -0.024(2) -0.0076(18) C8 0.032(2) 0.028(2) 0.052(3) 0.007(2) -0.016(2) -0.0133(18) C9 0.027(2) 0.0208(19) 0.032(2) 0.0019(16) -0.0122(17) -0.0064(16) C10 0.029(2) 0.0218(19) 0.032(2) -0.0009(16) -0.0136(17) -0.0072(16) C11 0.0209(18) 0.028(2) 0.0241(18) -0.0011(15) -0.0077(15) -0.0085(15) C12 0.029(2) 0.026(2) 0.0268(19) -0.0013(16) -0.0123(16) -0.0113(16) C13 0.031(2) 0.026(2) 0.030(2) -0.0006(16) -0.0121(17) -0.0132(17) C14 0.0248(19) 0.025(2) 0.0274(19) -0.0005(16) -0.0090(16) -0.0103(16) C15 0.0224(19) 0.029(2) 0.032(2) -0.0031(17) -0.0097(16) -0.0083(16) C16 0.029(2) 0.029(2) 0.0270(19) -0.0010(16) -0.0119(17) -0.0081(17) C17 0.025(2) 0.033(2) 0.045(3) 0.0011(19) -0.0175(19) -0.0086(17) C18 0.025(2) 0.033(2) 0.041(2) -0.0028(19) -0.0154(18) -0.0048(17) C19 0.027(2) 0.026(2) 0.034(2) -0.0047(17) -0.0085(17) -0.0053(16) C20 0.028(2) 0.023(2) 0.041(2) -0.0039(17) -0.0084(18) -0.0040(17) C21 0.030(2) 0.025(2) 0.037(2) -0.0040(17) -0.0089(18) -0.0057(17) C22 0.033(2) 0.024(2) 0.072(3) -0.007(2) -0.014(2) -0.0025(19) C23 0.036(3) 0.027(2) 0.072(4) -0.008(2) -0.009(2) -0.010(2) C24 0.031(2) 0.023(2) 0.047(3) -0.0036(18) -0.008(2) -0.0106(17) C25 0.033(2) 0.024(2) 0.050(3) -0.0050(19) -0.011(2) -0.0095(18) C26 0.027(2) 0.030(2) 0.040(2) -0.0063(18) -0.0115(18) -0.0119(17) C27 0.032(2) 0.036(2) 0.033(2) -0.0074(18) -0.0089(18) -0.0142(19) C28 0.037(2) 0.034(2) 0.027(2) -0.0006(17) -0.0123(18) -0.0158(19) C29 0.029(2) 0.027(2) 0.028(2) -0.0017(16) -0.0098(17) -0.0102(17) C30 0.030(2) 0.032(2) 0.033(2) 0.0019(18) -0.0131(18) -0.0139(18) C31 0.027(2) 0.035(2) 0.050(3) 0.015(2) -0.021(2) -0.0145(19) C32 0.040(3) 0.056(3) 0.057(3) 0.020(3) -0.029(2) -0.021(2) C33 0.063(4) 0.087(5) 0.061(4) 0.040(3) -0.045(3) -0.044(4) C34 0.050(3) 0.064(4) 0.109(6) 0.052(4) -0.057(4) -0.035(3) C35 0.039(3) 0.038(3) 0.110(5) 0.020(3) -0.040(3) -0.012(2) C36 0.038(3) 0.039(3) 0.066(3) 0.008(2) -0.031(2) -0.011(2) C37 0.030(2) 0.0195(19) 0.040(2) 0.0012(17) -0.0175(18) -0.0035(16) C38 0.031(2) 0.022(2) 0.040(2) 0.0020(17) -0.0157(19) -0.0051(17) C39 0.036(2) 0.032(2) 0.061(3) 0.008(2) -0.023(2) -0.013(2) C40 0.044(3) 0.032(2) 0.077(4) -0.002(2) -0.031(3) -0.015(2) C41 0.035(2) 0.027(2) 0.056(3) -0.008(2) -0.014(2) -0.0036(19) C42 0.056(3) 0.034(3) 0.074(4) -0.015(3) -0.024(3) -0.011(2) C43 0.0223(19) 0.029(2) 0.042(2) -0.0039(18) -0.0137(18) -0.0068(16) C44 0.028(2) 0.030(2) 0.060(3) 0.001(2) -0.023(2) -0.0093(18) C45 0.039(3) 0.037(3) 0.099(5) -0.002(3) -0.034(3) -0.016(2) C46 0.056(3) 0.046(3) 0.122(6) -0.017(4) -0.057(4) -0.014(3) C47 0.048(3) 0.059(4) 0.076(4) -0.019(3) -0.041(3) -0.005(3) C48 0.036(2) 0.042(3) 0.045(3) -0.010(2) -0.019(2) -0.009(2) C49 0.027(2) 0.023(2) 0.050(3) -0.0005(19) -0.007(2) -0.0073(17) C50 0.043(3) 0.029(2) 0.049(3) 0.002(2) -0.005(2) -0.007(2) C51 0.037(3) 0.029(2) 0.072(4) -0.003(2) 0.005(3) -0.007(2) C52 0.035(3) 0.025(2) 0.096(5) 0.004(3) -0.011(3) -0.001(2) C53 0.039(3) 0.040(3) 0.079(4) 0.011(3) -0.025(3) -0.010(2) C54 0.032(2) 0.029(2) 0.061(3) 0.004(2) -0.013(2) -0.0097(19) C55 0.030(2) 0.030(2) 0.080(4) -0.008(2) -0.015(2) -0.003(2) C56 0.054(3) 0.040(3) 0.071(4) -0.013(3) -0.022(3) -0.011(2) C57 0.050(3) 0.044(3) 0.081(4) -0.010(3) -0.010(3) -0.023(3) C58 0.043(3) 0.044(3) 0.117(6) -0.019(4) -0.008(4) -0.025(3) C59 0.060(4) 0.044(3) 0.068(4) 0.009(3) -0.018(3) -0.009(3) C60 0.042(3) 0.023(2) 0.046(3) 0.0054(19) -0.015(2) -0.0133(19) C61 0.033(2) 0.039(3) 0.051(3) 0.017(2) -0.023(2) -0.019(2) C62 0.058(3) 0.051(3) 0.063(4) 0.019(3) -0.042(3) -0.028(3) C63 0.093(5) 0.067(4) 0.095(5) 0.046(4) -0.074(5) -0.060(4) C64 0.055(4) 0.100(6) 0.116(6) 0.065(5) -0.045(4) -0.057(4) C65 0.035(3) 0.099(6) 0.074(4) 0.041(4) -0.021(3) -0.028(3) C66 0.030(3) 0.056(3) 0.062(3) 0.024(3) -0.018(2) -0.015(2) C67 0.031(2) 0.037(2) 0.036(2) -0.005(2) -0.0135(19) -0.0083(19) C68 0.030(2) 0.036(2) 0.035(2) 0.0004(19) -0.0080(19) -0.0092(19) C69 0.035(2) 0.039(3) 0.034(2) -0.0019(19) -0.010(2) -0.016(2) C70 0.029(2) 0.036(2) 0.039(2) -0.003(2) -0.0017(19) -0.0092(19) C99 0.086(16) 0.071(11) 0.042(8) 0.000(7) -0.017(10) -0.042(11) C77 0.064(7) 0.072(8) 0.039(5) -0.015(5) -0.001(5) -0.033(6) C76 0.036(6) 0.084(11) 0.051(7) -0.001(7) -0.018(6) -0.016(6) C75 0.054(7) 0.075(10) 0.041(8) -0.036(7) 0.002(7) -0.012(7) C74 0.054(6) 0.055(6) 0.074(7) -0.012(5) -0.013(5) -0.012(5) C72 0.083(10) 0.097(12) 0.074(9) -0.022(9) -0.022(8) -0.041(9) C71 0.128(15) 0.126(15) 0.079(10) 0.012(11) -0.044(10) -0.092(14) C73 0.055(6) 0.105(9) 0.049(6) -0.015(6) -0.016(5) -0.035(6) C78 0.069(5) 0.090(6) 0.190(10) -0.059(6) 0.000(6) -0.042(5) C79 0.051(3) 0.040(3) 0.074(4) -0.012(3) -0.008(3) -0.012(3) C80 0.074(5) 0.046(4) 0.070(4) 0.020(3) 0.007(4) 0.007(3) C81 0.070(4) 0.083(5) 0.056(4) -0.011(4) -0.026(3) 0.004(4) C82 0.051(3) 0.065(4) 0.073(4) -0.028(3) -0.025(3) -0.003(3) C83 0.039(3) 0.055(3) 0.057(3) 0.000(3) -0.020(2) -0.011(2) C84 0.041(3) 0.066(4) 0.044(3) -0.006(3) -0.016(2) -0.015(3) C92 0.38(2) 0.190(15) 0.163(11) 0.066(11) -0.164(13) -0.126(15) C93 0.073(5) 0.077(6) 0.197(12) -0.031(7) -0.053(7) -0.001(4) C94 0.086(7) 0.262(17) 0.112(8) 0.042(9) -0.064(6) -0.060(9) C95 0.115(8) 0.216(14) 0.105(8) -0.002(9) -0.067(7) -0.053(9) C96 0.246(15) 0.097(8) 0.179(12) 0.026(8) -0.167(12) -0.031(9) C97 0.39(2) 0.191(15) 0.186(12) 0.068(12) -0.177(14) -0.133(15) C98 0.57(4) 0.129(13) 0.47(4) 0.112(18) -0.43(4) -0.16(2) C155 0.131(14) 0.191(18) 0.28(2) 0.170(16) -0.149(15) -0.126(13) C156 0.103(11) 0.25(2) 0.28(2) 0.225(19) -0.142(13) -0.126(13) C151 0.15(2) 0.23(4) 0.036(9) -0.038(15) 0.012(12) -0.13(3) C152 0.18(3) 0.09(2) 0.068(13) -0.005(15) -0.024(16) -0.08(2) C153 0.17(3) 0.15(2) 0.054(11) -0.043(14) 0.002(17) -0.10(3) C154 0.12(2) 0.14(2) 0.095(17) -0.057(17) 0.019(15) -0.050(19) C157 0.148(12) 0.137(11) 0.213(16) 0.135(11) -0.108(12) -0.066(9) C158 0.13(2) 0.16(2) 0.103(16) 0.037(15) -0.046(14) -0.058(18) C159 0.059(8) 0.120(12) 0.037(7) -0.041(8) -0.023(6) 0.012(8) C160 0.087(11) 0.082(11) 0.049(8) -0.025(8) -0.030(8) 0.003(9) C161 0.075(10) 0.103(12) 0.059(8) -0.033(8) -0.032(8) 0.004(9) C162 0.089(14) 0.091(12) 0.061(11) -0.020(9) -0.025(10) -0.002(11) C163 0.078(13) 0.091(12) 0.052(10) -0.023(9) -0.028(9) -0.009(10) C164 0.055(10) 0.091(11) 0.029(6) -0.024(7) -0.021(7) 0.008(9) C165 0.099(15) 0.080(13) 0.040(11) -0.038(9) 0.032(9) -0.036(12) _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 C68 1.838(5) . ? Rh1 C67 1.865(5) . ? Rh1 N1 2.087(3) . ? Rh1 N2 2.092(3) . ? Rh2 C69 1.844(4) . ? Rh2 C70 1.846(5) . ? Rh2 N5 2.078(4) . ? Rh2 N4 2.078(3) . ? F1 C32 1.337(7) . ? F2 C33 1.344(8) . ? F3 C34 1.332(6) . ? F4 C35 1.335(7) . ? F5 C36 1.326(7) . ? F6 C38 1.337(5) . ? F7 C39 1.340(6) . ? F8 C40 1.331(5) . ? F9 C42 1.348(6) . ? F10 C41 1.338(5) . ? F11 C48 1.331(6) . ? F12 C47 1.320(7) . ? F13 C46 1.336(6) . ? F14 C45 1.344(6) . ? F15 C44 1.322(6) . ? F16 C50 1.340(7) . ? F17 C51 1.348(7) . ? F18 C52 1.337(6) . ? F19 C53 1.339(7) . ? F20 C54 1.325(6) . ? F21 C56 1.334(7) . ? F22 C57 1.334(7) . ? F23 C58 1.286(7) . ? F24 C59 1.329(8) . ? F25 C60 1.296(6) . ? F26 C62 1.340(7) . ? F27 C63 1.351(8) . ? F28 C64 1.326(7) . ? F29 C65 1.337(9) . ? F30 C66 1.331(7) . ? O1 C67 1.131(5) . ? O2 C68 1.145(6) . ? O3 C69 1.144(5) . ? O4 C70 1.140(6) . ? N1 C1 1.365(5) . ? N1 C4 1.382(5) . ? N2 C6 1.371(5) . ? N2 C9 1.372(5) . ? N3 C14 1.366(5) . ? N3 C11 1.370(5) . ? N3 H1 0.8800 . ? N4 C16 1.364(5) . ? N4 C19 1.391(5) . ? N5 C24 1.367(5) . ? N5 C21 1.384(5) . ? N6 C26 1.370(5) . ? N6 C29 1.384(5) . ? N6 H2 0.8800 . ? C1 C2 1.418(6) . ? C1 C30 1.435(6) . ? C2 C3 1.350(6) . ? C2 H3 0.9500 . ? C3 C4 1.430(6) . ? C3 H4 0.9500 . ? C4 C5 1.395(6) . ? C5 C6 1.390(6) . ? C5 C31 1.509(6) . ? C6 C7 1.426(6) . ? C7 C8 1.362(6) . ? C7 H5 0.9500 . ? C8 C9 1.434(6) . ? C8 H6 0.9500 . ? C9 C10 1.420(6) . ? C10 C11 1.380(6) . ? C10 C37 1.486(5) . ? C11 C12 1.443(5) . ? C12 C13 1.341(6) . ? C12 H7 0.9500 . ? C13 C14 1.461(5) . ? C13 H8 0.9500 . ? C14 C15 1.368(6) . ? C15 C16 1.433(6) . ? C15 C43 1.491(5) . ? C16 C17 1.419(6) . ? C17 C18 1.360(6) . ? C17 H9 0.9500 . ? C18 C19 1.419(6) . ? C18 H10 0.9500 . ? C19 C20 1.396(6) . ? C20 C21 1.391(6) . ? C20 C49 1.493(6) . ? C21 C22 1.422(6) . ? C22 C23 1.352(7) . ? C22 H11 0.9500 . ? C23 C24 1.416(6) . ? C23 H12 0.9500 . ? C24 C25 1.437(6) . ? C25 C26 1.366(6) . ? C25 C55 1.510(6) . ? C26 C27 1.458(6) . ? C27 C28 1.317(6) . ? C27 H13 0.9500 . ? C28 C29 1.455(6) . ? C28 H14 0.9500 . ? C29 C30 1.374(6) . ? C30 C61 1.477(6) . ? C31 C36 1.377(7) . ? C31 C32 1.381(7) . ? C32 C33 1.370(8) . ? C33 C34 1.348(10) . ? C34 C35 1.385(10) . ? C35 C36 1.385(8) . ? C37 C41 1.381(6) . ? C37 C38 1.388(6) . ? C38 C39 1.379(6) . ? C39 C40 1.356(7) . ? C40 C42 1.370(8) . ? C41 C42 1.374(7) . ? C43 C44 1.378(6) . ? C43 C48 1.383(7) . ? C44 C45 1.396(7) . ? C45 C46 1.358(10) . ? C46 C47 1.374(9) . ? C47 C48 1.390(7) . ? C49 C50 1.390(7) . ? C49 C54 1.392(7) . ? C50 C51 1.366(7) . ? C51 C52 1.369(9) . ? C52 C53 1.365(9) . ? C53 C54 1.382(7) . ? C55 C56 1.347(8) . ? C55 C60 1.438(8) . ? C56 C57 1.409(8) . ? C57 C58 1.402(10) . ? C58 C59 1.341(9) . ? C59 C60 1.398(7) . ? C61 C66 1.384(8) . ? C61 C62 1.391(7) . ? C62 C63 1.377(8) . ? C63 C64 1.384(12) . ? C64 C65 1.359(12) . ? C65 C66 1.387(8) . ? C99 C77 1.540(17) . ? C99 H52 0.9800 . ? C99 H53 0.9800 . ? C99 H54 0.9800 . ? C77 C76 1.520(14) . ? C77 H55 0.9900 . ? C77 H56 0.9900 . ? C76 C75 1.462(19) . ? C76 H57 0.9900 . ? C76 H58 0.9900 . ? C75 C74 1.483(18) . ? C75 H59 0.9900 . ? C75 H60 0.9900 . ? C74 C73 1.503(14) . ? C74 H61 0.9900 . ? C74 H62 0.9900 . ? C72 C73 1.494(14) . ? C72 C71 1.511(18) . ? C72 H63 0.9900 . ? C72 H64 0.9900 . ? C71 H65 0.9800 . ? C71 H66 0.9800 . ? C71 H67 0.9800 . ? C73 H68 0.9900 . ? C73 H69 0.9900 . ? C78 C79 1.521(9) . ? C78 H46 0.9800 . ? C78 H47 0.9800 . ? C78 H48 0.9800 . ? C79 C84 1.359(8) . ? C79 C80 1.428(11) . ? C80 C81 1.382(11) . ? C80 H15 0.9500 . ? C81 C82 1.303(10) . ? C81 H16 0.9500 . ? C82 C83 1.338(8) . ? C82 H17 0.9500 . ? C83 C84 1.377(7) . ? C83 H18 0.9500 . ? C84 H19 0.9500 . ? C92 C93 1.3900 . ? C92 C97 1.3900 . ? C92 H23 0.9500 . ? C93 C94 1.3900 . ? C93 H24 0.9500 . ? C94 C95 1.3900 . ? C94 H25 0.9500 . ? C95 C96 1.3900 . ? C95 H26 0.9500 . ? C96 C97 1.3900 . ? C96 C98 1.537(15) . ? C97 H27 0.9500 . ? C98 H49 0.9800 . ? C98 H50 0.9800 . ? C98 H51 0.9800 . ? C155 C156 1.312(17) . ? C155 C157 1.321(18) . ? C155 H87 0.9500 . ? C156 C157 1.34(2) 2_765 ? C156 H88 0.9500 . ? C151 C154 1.51(2) . ? C151 C152 1.54(2) . ? C151 H78 0.9900 . ? C151 H79 0.9900 . ? C152 C153 1.55(2) . ? C152 H80 0.9900 . ? C152 H81 0.9900 . ? C153 C153 1.48(6) 2_655 ? C153 H82 0.9900 . ? C153 H83 0.9900 . ? C154 H84 0.9800 . ? C154 H85 0.9800 . ? C154 H86 0.9800 . ? C157 C156 1.34(2) 2_765 ? C157 C158 1.384(16) . ? C158 H89 0.9800 . ? C158 H90 0.9800 . ? C158 H91 0.9800 . ? C159 C161 1.30(3) . ? C159 C164 1.44(2) . ? C159 H70 0.9500 . ? C160 C164 1.31(3) . ? C160 C163 1.38(4) . ? C160 H71 0.9500 . ? C161 C162 1.44(3) . ? C161 H72 0.9500 . ? C162 C163 1.31(4) . ? C162 H73 0.9500 . ? C163 H74 0.9500 . ? C164 C165 1.50(2) . ? C165 H75 0.9800 . ? C165 H76 0.9800 . ? C165 H77 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C68 Rh1 C67 84.78(19) . . ? C68 Rh1 N1 173.71(17) . . ? C67 Rh1 N1 94.16(16) . . ? C68 Rh1 N2 93.43(17) . . ? C67 Rh1 N2 176.66(17) . . ? N1 Rh1 N2 87.32(13) . . ? C69 Rh2 C70 84.84(19) . . ? C69 Rh2 N5 93.70(17) . . ? C70 Rh2 N5 173.80(19) . . ? C69 Rh2 N4 175.60(18) . . ? C70 Rh2 N4 93.25(16) . . ? N5 Rh2 N4 87.78(13) . . ? C1 N1 C4 106.2(3) . . ? C1 N1 Rh1 128.8(3) . . ? C4 N1 Rh1 120.4(3) . . ? C6 N2 C9 106.3(3) . . ? C6 N2 Rh1 121.6(3) . . ? C9 N2 Rh1 128.7(3) . . ? C14 N3 C11 111.3(3) . . ? C14 N3 H1 124.4 . . ? C11 N3 H1 124.4 . . ? C16 N4 C19 105.8(3) . . ? C16 N4 Rh2 129.2(3) . . ? C19 N4 Rh2 121.8(3) . . ? C24 N5 C21 105.5(3) . . ? C24 N5 Rh2 129.6(3) . . ? C21 N5 Rh2 121.7(3) . . ? C26 N6 C29 110.8(3) . . ? C26 N6 H2 124.6 . . ? C29 N6 H2 124.6 . . ? N1 C1 C2 109.6(4) . . ? N1 C1 C30 127.1(4) . . ? C2 C1 C30 123.1(4) . . ? C3 C2 C1 108.1(4) . . ? C3 C2 H3 126.0 . . ? C1 C2 H3 126.0 . . ? C2 C3 C4 106.6(4) . . ? C2 C3 H4 126.7 . . ? C4 C3 H4 126.7 . . ? N1 C4 C5 125.5(4) . . ? N1 C4 C3 109.5(4) . . ? C5 C4 C3 125.0(4) . . ? C6 C5 C4 126.4(4) . . ? C6 C5 C31 117.4(4) . . ? C4 C5 C31 116.1(4) . . ? N2 C6 C5 124.6(4) . . ? N2 C6 C7 110.3(3) . . ? C5 C6 C7 125.0(4) . . ? C8 C7 C6 106.6(4) . . ? C8 C7 H5 126.7 . . ? C6 C7 H5 126.7 . . ? C7 C8 C9 107.2(4) . . ? C7 C8 H6 126.4 . . ? C9 C8 H6 126.4 . . ? N2 C9 C10 127.4(4) . . ? N2 C9 C8 109.5(4) . . ? C10 C9 C8 123.0(4) . . ? C11 C10 C9 126.0(4) . . ? C11 C10 C37 116.5(4) . . ? C9 C10 C37 117.4(3) . . ? N3 C11 C10 122.5(4) . . ? N3 C11 C12 106.0(3) . . ? C10 C11 C12 131.1(4) . . ? C13 C12 C11 108.9(4) . . ? C13 C12 H7 125.5 . . ? C11 C12 H7 125.5 . . ? C12 C13 C14 107.9(4) . . ? C12 C13 H8 126.0 . . ? C14 C13 H8 126.0 . . ? N3 C14 C15 124.7(4) . . ? N3 C14 C13 105.8(3) . . ? C15 C14 C13 129.4(4) . . ? C14 C15 C16 125.5(4) . . ? C14 C15 C43 118.0(4) . . ? C16 C15 C43 116.5(4) . . ? N4 C16 C17 110.0(4) . . ? N4 C16 C15 126.6(4) . . ? C17 C16 C15 123.2(4) . . ? C18 C17 C16 107.7(4) . . ? C18 C17 H9 126.2 . . ? C16 C17 H9 126.2 . . ? C17 C18 C19 106.6(4) . . ? C17 C18 H10 126.7 . . ? C19 C18 H10 126.7 . . ? N4 C19 C20 124.3(4) . . ? N4 C19 C18 109.9(4) . . ? C20 C19 C18 125.9(4) . . ? C21 C20 C19 126.8(4) . . ? C21 C20 C49 116.8(4) . . ? C19 C20 C49 116.3(4) . . ? N5 C21 C20 124.8(4) . . ? N5 C21 C22 109.9(4) . . ? C20 C21 C22 125.3(4) . . ? C23 C22 C21 106.6(4) . . ? C23 C22 H11 126.7 . . ? C21 C22 H11 126.7 . . ? C22 C23 C24 107.7(4) . . ? C22 C23 H12 126.1 . . ? C24 C23 H12 126.1 . . ? N5 C24 C23 110.1(4) . . ? N5 C24 C25 126.2(4) . . ? C23 C24 C25 123.7(4) . . ? C26 C25 C24 125.6(4) . . ? C26 C25 C55 120.5(4) . . ? C24 C25 C55 113.9(4) . . ? C25 C26 N6 123.8(4) . . ? C25 C26 C27 130.5(4) . . ? N6 C26 C27 105.6(4) . . ? C28 C27 C26 109.2(4) . . ? C28 C27 H13 125.4 . . ? C26 C27 H13 125.4 . . ? C27 C28 C29 108.9(4) . . ? C27 C28 H14 125.6 . . ? C29 C28 H14 125.6 . . ? C30 C29 N6 122.8(4) . . ? C30 C29 C28 131.6(4) . . ? N6 C29 C28 105.5(4) . . ? C29 C30 C1 125.3(4) . . ? C29 C30 C61 118.6(4) . . ? C1 C30 C61 115.9(4) . . ? C36 C31 C32 116.9(5) . . ? C36 C31 C5 120.8(5) . . ? C32 C31 C5 122.2(4) . . ? F1 C32 C33 118.7(6) . . ? F1 C32 C31 119.7(4) . . ? C33 C32 C31 121.5(6) . . ? F2 C33 C34 119.6(6) . . ? F2 C33 C32 119.2(7) . . ? C34 C33 C32 121.1(6) . . ? F3 C34 C33 122.0(7) . . ? F3 C34 C35 118.7(7) . . ? C33 C34 C35 119.3(5) . . ? F4 C35 C36 120.9(7) . . ? F4 C35 C34 119.9(6) . . ? C36 C35 C34 119.2(6) . . ? F5 C36 C31 120.8(4) . . ? F5 C36 C35 117.3(5) . . ? C31 C36 C35 121.9(6) . . ? C41 C37 C38 116.3(4) . . ? C41 C37 C10 123.6(4) . . ? C38 C37 C10 120.0(4) . . ? F6 C38 C39 118.1(4) . . ? F6 C38 C37 119.9(4) . . ? C39 C38 C37 122.0(4) . . ? F7 C39 C40 120.0(4) . . ? F7 C39 C38 120.0(4) . . ? C40 C39 C38 120.0(4) . . ? F8 C40 C39 120.1(5) . . ? F8 C40 C42 120.4(5) . . ? C39 C40 C42 119.5(4) . . ? F10 C41 C42 118.5(4) . . ? F10 C41 C37 119.8(4) . . ? C42 C41 C37 121.7(4) . . ? F9 C42 C40 119.7(5) . . ? F9 C42 C41 119.9(5) . . ? C40 C42 C41 120.4(5) . . ? C44 C43 C48 116.6(4) . . ? C44 C43 C15 122.8(4) . . ? C48 C43 C15 120.5(4) . . ? F15 C44 C43 121.3(4) . . ? F15 C44 C45 117.3(5) . . ? C43 C44 C45 121.4(5) . . ? F14 C45 C46 120.5(5) . . ? F14 C45 C44 119.2(6) . . ? C46 C45 C44 120.2(5) . . ? F13 C46 C45 119.8(6) . . ? F13 C46 C47 119.9(7) . . ? C45 C46 C47 120.3(5) . . ? F12 C47 C46 120.7(5) . . ? F12 C47 C48 120.7(6) . . ? C46 C47 C48 118.6(6) . . ? F11 C48 C43 120.6(4) . . ? F11 C48 C47 116.6(5) . . ? C43 C48 C47 122.8(5) . . ? C50 C49 C54 116.5(4) . . ? C50 C49 C20 123.1(5) . . ? C54 C49 C20 120.4(4) . . ? F16 C50 C51 118.8(5) . . ? F16 C50 C49 119.2(4) . . ? C51 C50 C49 122.0(6) . . ? F17 C51 C50 119.7(6) . . ? F17 C51 C52 120.0(5) . . ? C50 C51 C52 120.3(5) . . ? F18 C52 C53 119.5(6) . . ? F18 C52 C51 120.8(6) . . ? C53 C52 C51 119.8(5) . . ? F19 C53 C52 119.7(5) . . ? F19 C53 C54 120.2(6) . . ? C52 C53 C54 120.0(6) . . ? F20 C54 C53 118.8(5) . . ? F20 C54 C49 119.7(4) . . ? C53 C54 C49 121.5(5) . . ? C56 C55 C60 117.2(5) . . ? C56 C55 C25 123.3(6) . . ? C60 C55 C25 119.3(4) . . ? F21 C56 C55 118.8(5) . . ? F21 C56 C57 118.8(5) . . ? C55 C56 C57 122.2(6) . . ? F22 C57 C58 121.1(5) . . ? F22 C57 C56 118.4(6) . . ? C58 C57 C56 120.4(6) . . ? F23 C58 C59 124.5(8) . . ? F23 C58 C57 117.8(6) . . ? C59 C58 C57 117.7(6) . . ? F24 C59 C58 118.1(6) . . ? F24 C59 C60 118.8(6) . . ? C58 C59 C60 123.1(6) . . ? F25 C60 C59 119.4(5) . . ? F25 C60 C55 121.2(4) . . ? C59 C60 C55 119.3(5) . . ? C66 C61 C62 116.4(5) . . ? C66 C61 C30 121.2(5) . . ? C62 C61 C30 122.4(5) . . ? F26 C62 C63 118.5(6) . . ? F26 C62 C61 119.6(4) . . ? C63 C62 C61 121.9(6) . . ? F27 C63 C62 118.6(8) . . ? F27 C63 C64 121.6(6) . . ? C62 C63 C64 119.7(6) . . ? F28 C64 C65 121.2(9) . . ? F28 C64 C63 118.8(8) . . ? C65 C64 C63 119.9(5) . . ? F29 C65 C64 119.9(6) . . ? F29 C65 C66 120.4(7) . . ? C64 C65 C66 119.6(7) . . ? F30 C66 C61 120.3(4) . . ? F30 C66 C65 117.3(6) . . ? C61 C66 C65 122.3(6) . . ? O1 C67 Rh1 174.8(4) . . ? O2 C68 Rh1 174.9(4) . . ? O3 C69 Rh2 174.6(4) . . ? O4 C70 Rh2 176.1(4) . . ? C77 C99 H52 109.5 . . ? C77 C99 H53 109.5 . . ? H52 C99 H53 109.5 . . ? C77 C99 H54 109.5 . . ? H52 C99 H54 109.5 . . ? H53 C99 H54 109.5 . . ? C76 C77 C99 113.5(12) . . ? C76 C77 H55 108.9 . . ? C99 C77 H55 108.9 . . ? C76 C77 H56 108.9 . . ? C99 C77 H56 108.9 . . ? H55 C77 H56 107.7 . . ? C75 C76 C77 116.6(13) . . ? C75 C76 H57 108.2 . . ? C77 C76 H57 108.2 . . ? C75 C76 H58 108.2 . . ? C77 C76 H58 108.2 . . ? H57 C76 H58 107.3 . . ? C76 C75 C74 119.6(15) . . ? C76 C75 H59 107.4 . . ? C74 C75 H59 107.4 . . ? C76 C75 H60 107.4 . . ? C74 C75 H60 107.4 . . ? H59 C75 H60 107.0 . . ? C75 C74 C73 120.7(11) . . ? C75 C74 H61 107.1 . . ? C73 C74 H61 107.1 . . ? C75 C74 H62 107.1 . . ? C73 C74 H62 107.1 . . ? H61 C74 H62 106.8 . . ? C73 C72 C71 113.2(14) . . ? C73 C72 H63 108.9 . . ? C71 C72 H63 108.9 . . ? C73 C72 H64 108.9 . . ? C71 C72 H64 108.9 . . ? H63 C72 H64 107.7 . . ? C72 C71 H65 109.5 . . ? C72 C71 H66 109.5 . . ? H65 C71 H66 109.5 . . ? C72 C71 H67 109.5 . . ? H65 C71 H67 109.5 . . ? H66 C71 H67 109.5 . . ? C72 C73 C74 113.3(11) . . ? C72 C73 H68 108.9 . . ? C74 C73 H68 108.9 . . ? C72 C73 H69 108.9 . . ? C74 C73 H69 108.9 . . ? H68 C73 H69 107.7 . . ? C79 C78 H46 109.5 . . ? C79 C78 H47 109.5 . . ? H46 C78 H47 109.5 . . ? C79 C78 H48 109.5 . . ? H46 C78 H48 109.5 . . ? H47 C78 H48 109.5 . . ? C84 C79 C80 116.7(6) . . ? C84 C79 C78 119.7(7) . . ? C80 C79 C78 123.6(7) . . ? C81 C80 C79 118.9(6) . . ? C81 C80 H15 120.5 . . ? C79 C80 H15 120.5 . . ? C82 C81 C80 121.8(7) . . ? C82 C81 H16 119.1 . . ? C80 C81 H16 119.1 . . ? C81 C82 C83 120.8(6) . . ? C81 C82 H17 119.6 . . ? C83 C82 H17 119.6 . . ? C82 C83 C84 120.5(6) . . ? C82 C83 H18 119.7 . . ? C84 C83 H18 119.7 . . ? C79 C84 C83 121.3(6) . . ? C79 C84 H19 119.4 . . ? C83 C84 H19 119.4 . . ? C93 C92 C97 120.0 . . ? C93 C92 H23 120.0 . . ? C97 C92 H23 120.0 . . ? C94 C93 C92 120.0 . . ? C94 C93 H24 120.0 . . ? C92 C93 H24 120.0 . . ? C93 C94 C95 120.0 . . ? C93 C94 H25 120.0 . . ? C95 C94 H25 120.0 . . ? C96 C95 C94 120.0 . . ? C96 C95 H26 120.0 . . ? C94 C95 H26 120.0 . . ? C95 C96 C97 120.0 . . ? C95 C96 C98 123.6(10) . . ? C97 C96 C98 116.2(10) . . ? C96 C97 C92 120.0 . . ? C96 C97 H27 120.0 . . ? C92 C97 H27 120.0 . . ? C96 C98 H49 109.5 . . ? C96 C98 H50 109.5 . . ? H49 C98 H50 109.5 . . ? C96 C98 H51 109.5 . . ? H49 C98 H51 109.5 . . ? H50 C98 H51 109.5 . . ? C156 C155 C157 118.8(19) . . ? C156 C155 H87 120.6 . . ? C157 C155 H87 120.6 . . ? C155 C156 C157 113.3(18) . 2_765 ? C155 C156 H88 123.3 . . ? C157 C156 H88 123.3 2_765 . ? C154 C151 C152 115(2) . . ? C154 C151 H78 108.5 . . ? C152 C151 H78 108.5 . . ? C154 C151 H79 108.5 . . ? C152 C151 H79 108.5 . . ? H78 C151 H79 107.5 . . ? C151 C152 C153 114(3) . . ? C151 C152 H80 108.8 . . ? C153 C152 H80 108.8 . . ? C151 C152 H81 108.8 . . ? C153 C152 H81 108.8 . . ? H80 C152 H81 107.7 . . ? C153 C153 C152 108(2) 2_655 . ? C153 C153 H82 110.2 2_655 . ? C152 C153 H82 110.2 . . ? C153 C153 H83 110.2 2_655 . ? C152 C153 H83 110.2 . . ? H82 C153 H83 108.5 . . ? C151 C154 H84 109.5 . . ? C151 C154 H85 109.5 . . ? H84 C154 H85 109.5 . . ? C151 C154 H86 109.5 . . ? H84 C154 H86 109.5 . . ? H85 C154 H86 109.5 . . ? C155 C157 C156 127.5(17) . 2_765 ? C155 C157 C158 119(2) . . ? C156 C157 C158 113.6(19) 2_765 . ? C157 C158 H89 109.5 . . ? C157 C158 H90 109.5 . . ? H89 C158 H90 109.5 . . ? C157 C158 H91 109.5 . . ? H89 C158 H91 109.5 . . ? H90 C158 H91 109.5 . . ? C161 C159 C164 115(2) . . ? C161 C159 H70 122.4 . . ? C164 C159 H70 122.4 . . ? C164 C160 C163 120(2) . . ? C164 C160 H71 119.9 . . ? C163 C160 H71 119.9 . . ? C159 C161 C162 122(2) . . ? C159 C161 H72 118.8 . . ? C162 C161 H72 118.8 . . ? C163 C162 C161 119(3) . . ? C163 C162 H73 120.4 . . ? C161 C162 H73 120.4 . . ? C162 C163 C160 120(3) . . ? C162 C163 H74 120.1 . . ? C160 C163 H74 120.1 . . ? C160 C164 C159 122(2) . . ? C160 C164 C165 131(3) . . ? C159 C164 C165 105(2) . . ? C164 C165 H75 109.5 . . ? C164 C165 H76 109.5 . . ? H75 C165 H76 109.5 . . ? C164 C165 H77 109.5 . . ? H75 C165 H77 109.5 . . ? H76 C165 H77 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 C68 Rh1 N1 C1 -91.8(15) . . . . ? C67 Rh1 N1 C1 -11.8(4) . . . . ? N2 Rh1 N1 C1 171.2(4) . . . . ? C68 Rh1 N1 C4 60.9(16) . . . . ? C67 Rh1 N1 C4 140.9(3) . . . . ? N2 Rh1 N1 C4 -36.1(3) . . . . ? C68 Rh1 N2 C6 -137.5(3) . . . . ? C67 Rh1 N2 C6 -80(3) . . . . ? N1 Rh1 N2 C6 36.3(3) . . . . ? C68 Rh1 N2 C9 18.6(4) . . . . ? C67 Rh1 N2 C9 76(3) . . . . ? N1 Rh1 N2 C9 -167.7(4) . . . . ? C69 Rh2 N4 C16 -82(2) . . . . ? C70 Rh2 N4 C16 -17.4(4) . . . . ? N5 Rh2 N4 C16 168.7(4) . . . . ? C69 Rh2 N4 C19 75(2) . . . . ? C70 Rh2 N4 C19 139.3(4) . . . . ? N5 Rh2 N4 C19 -34.6(3) . . . . ? C69 Rh2 N5 C24 15.4(4) . . . . ? C70 Rh2 N5 C24 91.6(15) . . . . ? N4 Rh2 N5 C24 -168.7(4) . . . . ? C69 Rh2 N5 C21 -141.3(4) . . . . ? C70 Rh2 N5 C21 -65.1(16) . . . . ? N4 Rh2 N5 C21 34.6(3) . . . . ? C4 N1 C1 C2 -0.7(5) . . . . ? Rh1 N1 C1 C2 155.0(3) . . . . ? C4 N1 C1 C30 174.9(4) . . . . ? Rh1 N1 C1 C30 -29.3(6) . . . . ? N1 C1 C2 C3 0.8(6) . . . . ? C30 C1 C2 C3 -175.1(4) . . . . ? C1 C2 C3 C4 -0.5(6) . . . . ? C1 N1 C4 C5 -178.4(4) . . . . ? Rh1 N1 C4 C5 23.4(6) . . . . ? C1 N1 C4 C3 0.4(5) . . . . ? Rh1 N1 C4 C3 -157.8(3) . . . . ? C2 C3 C4 N1 0.1(6) . . . . ? C2 C3 C4 C5 178.9(5) . . . . ? N1 C4 C5 C6 5.3(7) . . . . ? C3 C4 C5 C6 -173.4(5) . . . . ? N1 C4 C5 C31 -178.5(4) . . . . ? C3 C4 C5 C31 2.8(7) . . . . ? C9 N2 C6 C5 176.5(4) . . . . ? Rh1 N2 C6 C5 -22.8(6) . . . . ? C9 N2 C6 C7 -2.0(5) . . . . ? Rh1 N2 C6 C7 158.7(3) . . . . ? C4 C5 C6 N2 -5.7(7) . . . . ? C31 C5 C6 N2 178.1(4) . . . . ? C4 C5 C6 C7 172.6(5) . . . . ? C31 C5 C6 C7 -3.6(7) . . . . ? N2 C6 C7 C8 1.0(5) . . . . ? C5 C6 C7 C8 -177.5(5) . . . . ? C6 C7 C8 C9 0.4(5) . . . . ? C6 N2 C9 C10 -175.0(4) . . . . ? Rh1 N2 C9 C10 26.2(6) . . . . ? C6 N2 C9 C8 2.2(5) . . . . ? Rh1 N2 C9 C8 -156.7(3) . . . . ? C7 C8 C9 N2 -1.6(5) . . . . ? C7 C8 C9 C10 175.7(4) . . . . ? N2 C9 C10 C11 24.4(7) . . . . ? C8 C9 C10 C11 -152.4(4) . . . . ? N2 C9 C10 C37 -158.8(4) . . . . ? C8 C9 C10 C37 24.4(6) . . . . ? C14 N3 C11 C10 -170.5(4) . . . . ? C14 N3 C11 C12 2.9(4) . . . . ? C9 C10 C11 N3 -168.1(4) . . . . ? C37 C10 C11 N3 15.1(6) . . . . ? C9 C10 C11 C12 20.3(7) . . . . ? C37 C10 C11 C12 -156.4(4) . . . . ? N3 C11 C12 C13 -3.1(4) . . . . ? C10 C11 C12 C13 169.5(4) . . . . ? C11 C12 C13 C14 2.2(4) . . . . ? C11 N3 C14 C15 175.6(4) . . . . ? C11 N3 C14 C13 -1.6(4) . . . . ? C12 C13 C14 N3 -0.4(4) . . . . ? C12 C13 C14 C15 -177.4(4) . . . . ? N3 C14 C15 C16 179.1(4) . . . . ? C13 C14 C15 C16 -4.4(7) . . . . ? N3 C14 C15 C43 -3.4(6) . . . . ? C13 C14 C15 C43 173.1(4) . . . . ? C19 N4 C16 C17 -1.5(5) . . . . ? Rh2 N4 C16 C17 158.0(3) . . . . ? C19 N4 C16 C15 174.9(4) . . . . ? Rh2 N4 C16 C15 -25.6(6) . . . . ? C14 C15 C16 N4 -35.6(7) . . . . ? C43 C15 C16 N4 146.8(4) . . . . ? C14 C15 C16 C17 140.3(5) . . . . ? C43 C15 C16 C17 -37.2(6) . . . . ? N4 C16 C17 C18 1.5(5) . . . . ? C15 C16 C17 C18 -175.1(4) . . . . ? C16 C17 C18 C19 -0.7(5) . . . . ? C16 N4 C19 C20 -177.1(4) . . . . ? Rh2 N4 C19 C20 21.5(6) . . . . ? C16 N4 C19 C18 1.1(5) . . . . ? Rh2 N4 C19 C18 -160.3(3) . . . . ? C17 C18 C19 N4 -0.2(5) . . . . ? C17 C18 C19 C20 177.9(4) . . . . ? N4 C19 C20 C21 6.4(8) . . . . ? C18 C19 C20 C21 -171.4(5) . . . . ? N4 C19 C20 C49 -175.0(4) . . . . ? C18 C19 C20 C49 7.1(7) . . . . ? C24 N5 C21 C20 177.0(5) . . . . ? Rh2 N5 C21 C20 -21.5(6) . . . . ? C24 N5 C21 C22 -2.5(5) . . . . ? Rh2 N5 C21 C22 159.0(3) . . . . ? C19 C20 C21 N5 -6.4(8) . . . . ? C49 C20 C21 N5 175.0(4) . . . . ? C19 C20 C21 C22 173.0(5) . . . . ? C49 C20 C21 C22 -5.5(7) . . . . ? N5 C21 C22 C23 2.1(6) . . . . ? C20 C21 C22 C23 -177.4(5) . . . . ? C21 C22 C23 C24 -0.8(6) . . . . ? C21 N5 C24 C23 2.0(5) . . . . ? Rh2 N5 C24 C23 -157.5(4) . . . . ? C21 N5 C24 C25 -177.8(5) . . . . ? Rh2 N5 C24 C25 22.6(7) . . . . ? C22 C23 C24 N5 -0.8(6) . . . . ? C22 C23 C24 C25 179.1(5) . . . . ? N5 C24 C25 C26 36.4(8) . . . . ? C23 C24 C25 C26 -143.5(5) . . . . ? N5 C24 C25 C55 -145.7(5) . . . . ? C23 C24 C25 C55 34.5(7) . . . . ? C24 C25 C26 N6 -173.6(4) . . . . ? C55 C25 C26 N6 8.6(7) . . . . ? C24 C25 C26 C27 10.5(8) . . . . ? C55 C25 C26 C27 -167.3(5) . . . . ? C29 N6 C26 C25 -176.1(4) . . . . ? C29 N6 C26 C27 0.7(5) . . . . ? C25 C26 C27 C28 175.9(5) . . . . ? N6 C26 C27 C28 -0.5(5) . . . . ? C26 C27 C28 C29 0.2(5) . . . . ? C26 N6 C29 C30 177.2(4) . . . . ? C26 N6 C29 C28 -0.6(5) . . . . ? C27 C28 C29 C30 -177.2(5) . . . . ? C27 C28 C29 N6 0.3(5) . . . . ? N6 C29 C30 C1 176.1(4) . . . . ? C28 C29 C30 C1 -6.8(8) . . . . ? N6 C29 C30 C61 -9.8(6) . . . . ? C28 C29 C30 C61 167.4(4) . . . . ? N1 C1 C30 C29 -32.8(7) . . . . ? C2 C1 C30 C29 142.4(5) . . . . ? N1 C1 C30 C61 153.0(4) . . . . ? C2 C1 C30 C61 -31.9(7) . . . . ? C6 C5 C31 C36 -88.6(5) . . . . ? C4 C5 C31 C36 94.9(5) . . . . ? C6 C5 C31 C32 92.5(5) . . . . ? C4 C5 C31 C32 -84.1(5) . . . . ? C36 C31 C32 F1 -179.3(4) . . . . ? C5 C31 C32 F1 -0.3(7) . . . . ? C36 C31 C32 C33 -1.0(7) . . . . ? C5 C31 C32 C33 178.0(4) . . . . ? F1 C32 C33 F2 -1.7(8) . . . . ? C31 C32 C33 F2 180.0(5) . . . . ? F1 C32 C33 C34 179.9(5) . . . . ? C31 C32 C33 C34 1.5(8) . . . . ? F2 C33 C34 F3 0.0(8) . . . . ? C32 C33 C34 F3 178.4(5) . . . . ? F2 C33 C34 C35 180.0(5) . . . . ? C32 C33 C34 C35 -1.6(8) . . . . ? F3 C34 C35 F4 -0.1(8) . . . . ? C33 C34 C35 F4 179.9(5) . . . . ? F3 C34 C35 C36 -178.8(4) . . . . ? C33 C34 C35 C36 1.1(8) . . . . ? C32 C31 C36 F5 -179.6(4) . . . . ? C5 C31 C36 F5 1.4(7) . . . . ? C32 C31 C36 C35 0.6(7) . . . . ? C5 C31 C36 C35 -178.5(4) . . . . ? F4 C35 C36 F5 0.7(7) . . . . ? C34 C35 C36 F5 179.5(5) . . . . ? F4 C35 C36 C31 -179.4(5) . . . . ? C34 C35 C36 C31 -0.7(8) . . . . ? C11 C10 C37 C41 -120.0(5) . . . . ? C9 C10 C37 C41 62.9(6) . . . . ? C11 C10 C37 C38 56.3(6) . . . . ? C9 C10 C37 C38 -120.8(4) . . . . ? C41 C37 C38 F6 -176.6(4) . . . . ? C10 C37 C38 F6 6.9(6) . . . . ? C41 C37 C38 C39 4.2(7) . . . . ? C10 C37 C38 C39 -172.4(4) . . . . ? F6 C38 C39 F7 -1.3(7) . . . . ? C37 C38 C39 F7 177.9(4) . . . . ? F6 C38 C39 C40 178.1(4) . . . . ? C37 C38 C39 C40 -2.7(7) . . . . ? F7 C39 C40 F8 -1.2(8) . . . . ? C38 C39 C40 F8 179.4(5) . . . . ? F7 C39 C40 C42 177.9(5) . . . . ? C38 C39 C40 C42 -1.5(8) . . . . ? C38 C37 C41 F10 179.5(4) . . . . ? C10 C37 C41 F10 -4.1(7) . . . . ? C38 C37 C41 C42 -1.7(8) . . . . ? C10 C37 C41 C42 174.7(5) . . . . ? F8 C40 C42 F9 -0.1(9) . . . . ? C39 C40 C42 F9 -179.2(5) . . . . ? F8 C40 C42 C41 -177.0(5) . . . . ? C39 C40 C42 C41 3.9(9) . . . . ? F10 C41 C42 F9 -0.4(9) . . . . ? C37 C41 C42 F9 -179.2(5) . . . . ? F10 C41 C42 C40 176.5(5) . . . . ? C37 C41 C42 C40 -2.3(9) . . . . ? C14 C15 C43 C44 -53.6(6) . . . . ? C16 C15 C43 C44 124.1(5) . . . . ? C14 C15 C43 C48 124.8(5) . . . . ? C16 C15 C43 C48 -57.5(5) . . . . ? C48 C43 C44 F15 176.3(4) . . . . ? C15 C43 C44 F15 -5.2(7) . . . . ? C48 C43 C44 C45 -3.0(7) . . . . ? C15 C43 C44 C45 175.5(4) . . . . ? F15 C44 C45 F14 1.8(7) . . . . ? C43 C44 C45 F14 -178.9(4) . . . . ? F15 C44 C45 C46 -177.5(5) . . . . ? C43 C44 C45 C46 1.8(8) . . . . ? F14 C45 C46 F13 0.4(9) . . . . ? C44 C45 C46 F13 179.7(5) . . . . ? F14 C45 C46 C47 -178.7(5) . . . . ? C44 C45 C46 C47 0.6(9) . . . . ? F13 C46 C47 F12 1.9(9) . . . . ? C45 C46 C47 F12 -179.0(5) . . . . ? F13 C46 C47 C48 179.3(5) . . . . ? C45 C46 C47 C48 -1.6(9) . . . . ? C44 C43 C48 F11 -179.7(4) . . . . ? C15 C43 C48 F11 1.8(7) . . . . ? C44 C43 C48 C47 1.9(7) . . . . ? C15 C43 C48 C47 -176.6(5) . . . . ? F12 C47 C48 F11 -0.7(8) . . . . ? C46 C47 C48 F11 -178.1(5) . . . . ? F12 C47 C48 C43 177.7(5) . . . . ? C46 C47 C48 C43 0.3(8) . . . . ? C21 C20 C49 C50 85.7(6) . . . . ? C19 C20 C49 C50 -93.0(6) . . . . ? C21 C20 C49 C54 -96.2(5) . . . . ? C19 C20 C49 C54 85.1(5) . . . . ? C54 C49 C50 F16 -179.8(4) . . . . ? C20 C49 C50 F16 -1.6(7) . . . . ? C54 C49 C50 C51 -0.6(7) . . . . ? C20 C49 C50 C51 177.6(4) . . . . ? F16 C50 C51 F17 -0.7(7) . . . . ? C49 C50 C51 F17 -179.9(4) . . . . ? F16 C50 C51 C52 178.7(5) . . . . ? C49 C50 C51 C52 -0.5(8) . . . . ? F17 C51 C52 F18 0.6(8) . . . . ? C50 C51 C52 F18 -178.8(5) . . . . ? F17 C51 C52 C53 -179.9(5) . . . . ? C50 C51 C52 C53 0.7(8) . . . . ? F18 C52 C53 F19 -0.1(8) . . . . ? C51 C52 C53 F19 -179.6(5) . . . . ? F18 C52 C53 C54 179.6(5) . . . . ? C51 C52 C53 C54 0.1(8) . . . . ? F19 C53 C54 F20 -0.6(7) . . . . ? C52 C53 C54 F20 179.7(5) . . . . ? F19 C53 C54 C49 178.4(4) . . . . ? C52 C53 C54 C49 -1.3(7) . . . . ? C50 C49 C54 F20 -179.5(4) . . . . ? C20 C49 C54 F20 2.3(6) . . . . ? C50 C49 C54 C53 1.5(7) . . . . ? C20 C49 C54 C53 -176.7(4) . . . . ? C26 C25 C55 C56 57.6(7) . . . . ? C24 C25 C55 C56 -120.4(6) . . . . ? C26 C25 C55 C60 -127.1(5) . . . . ? C24 C25 C55 C60 54.8(6) . . . . ? C60 C55 C56 F21 -176.0(5) . . . . ? C25 C55 C56 F21 -0.7(8) . . . . ? C60 C55 C56 C57 -0.4(8) . . . . ? C25 C55 C56 C57 175.0(5) . . . . ? F21 C56 C57 F22 -3.9(8) . . . . ? C55 C56 C57 F22 -179.6(5) . . . . ? F21 C56 C57 C58 176.2(5) . . . . ? C55 C56 C57 C58 0.5(9) . . . . ? F22 C57 C58 F23 -0.6(9) . . . . ? C56 C57 C58 F23 179.3(5) . . . . ? F22 C57 C58 C59 -179.0(6) . . . . ? C56 C57 C58 C59 0.9(9) . . . . ? F23 C58 C59 F24 1.2(10) . . . . ? C57 C58 C59 F24 179.5(6) . . . . ? F23 C58 C59 C60 179.3(6) . . . . ? C57 C58 C59 C60 -2.4(9) . . . . ? F24 C59 C60 F25 -3.2(8) . . . . ? C58 C59 C60 F25 178.8(5) . . . . ? F24 C59 C60 C55 -179.3(5) . . . . ? C58 C59 C60 C55 2.6(9) . . . . ? C56 C55 C60 F25 -177.2(5) . . . . ? C25 C55 C60 F25 7.3(7) . . . . ? C56 C55 C60 C59 -1.1(7) . . . . ? C25 C55 C60 C59 -176.6(5) . . . . ? C29 C30 C61 C66 120.0(5) . . . . ? C1 C30 C61 C66 -65.3(6) . . . . ? C29 C30 C61 C62 -59.4(6) . . . . ? C1 C30 C61 C62 115.3(5) . . . . ? C66 C61 C62 F26 178.4(5) . . . . ? C30 C61 C62 F26 -2.1(7) . . . . ? C66 C61 C62 C63 -0.2(8) . . . . ? C30 C61 C62 C63 179.2(5) . . . . ? F26 C62 C63 F27 2.9(8) . . . . ? C61 C62 C63 F27 -178.4(5) . . . . ? F26 C62 C63 C64 -177.7(5) . . . . ? C61 C62 C63 C64 1.0(9) . . . . ? F27 C63 C64 F28 -1.1(10) . . . . ? C62 C63 C64 F28 179.6(5) . . . . ? F27 C63 C64 C65 177.6(6) . . . . ? C62 C63 C64 C65 -1.8(10) . . . . ? F28 C64 C65 F29 1.7(10) . . . . ? C63 C64 C65 F29 -176.9(6) . . . . ? F28 C64 C65 C66 -179.5(6) . . . . ? C63 C64 C65 C66 1.9(10) . . . . ? C62 C61 C66 F30 178.9(5) . . . . ? C30 C61 C66 F30 -0.6(7) . . . . ? C62 C61 C66 C65 0.3(8) . . . . ? C30 C61 C66 C65 -179.1(5) . . . . ? F29 C65 C66 F30 -1.0(8) . . . . ? C64 C65 C66 F30 -179.7(6) . . . . ? F29 C65 C66 C61 177.6(5) . . . . ? C64 C65 C66 C61 -1.1(9) . . . . ? C68 Rh1 C67 O1 4(5) . . . . ? N1 Rh1 C67 O1 -169(5) . . . . ? N2 Rh1 C67 O1 -53(6) . . . . ? C67 Rh1 C68 O2 -25(5) . . . . ? N1 Rh1 C68 O2 55(6) . . . . ? N2 Rh1 C68 O2 152(5) . . . . ? C70 Rh2 C69 O3 -6(5) . . . . ? N5 Rh2 C69 O3 168(5) . . . . ? N4 Rh2 C69 O3 58(6) . . . . ? C69 Rh2 C70 O4 23(7) . . . . ? N5 Rh2 C70 O4 -53(8) . . . . ? N4 Rh2 C70 O4 -153(7) . . . . ? C99 C77 C76 C75 -176.9(13) . . . . ? C77 C76 C75 C74 -169.0(12) . . . . ? C76 C75 C74 C73 172.1(12) . . . . ? C71 C72 C73 C74 -179.8(12) . . . . ? C75 C74 C73 C72 176.4(12) . . . . ? C84 C79 C80 C81 2.1(9) . . . . ? C78 C79 C80 C81 -179.5(6) . . . . ? C79 C80 C81 C82 -1.3(10) . . . . ? C80 C81 C82 C83 -0.5(10) . . . . ? C81 C82 C83 C84 1.6(9) . . . . ? C80 C79 C84 C83 -1.1(8) . . . . ? C78 C79 C84 C83 -179.6(6) . . . . ? C82 C83 C84 C79 -0.7(9) . . . . ? C97 C92 C93 C94 0.0 . . . . ? C92 C93 C94 C95 0.0 . . . . ? C93 C94 C95 C96 0.0 . . . . ? C94 C95 C96 C97 0.0 . . . . ? C94 C95 C96 C98 -174.5(14) . . . . ? C95 C96 C97 C92 0.0 . . . . ? C98 C96 C97 C92 174.9(13) . . . . ? C93 C92 C97 C96 0.0 . . . . ? C157 C155 C156 C157 7(3) . . . 2_765 ? C154 C151 C152 C153 -171.0(18) . . . . ? C151 C152 C153 C153 -174(2) . . . 2_655 ? C156 C155 C157 C156 -8(3) . . . 2_765 ? C156 C155 C157 C158 177.4(18) . . . . ? C164 C159 C161 C162 -6(3) . . . . ? C159 C161 C162 C163 -1(4) . . . . ? C161 C162 C163 C160 5(5) . . . . ? C164 C160 C163 C162 -1(4) . . . . ? C163 C160 C164 C159 -7(3) . . . . ? C163 C160 C164 C165 -171(2) . . . . ? C161 C159 C164 C160 10(3) . . . . ? C161 C159 C164 C165 178.1(16) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.544 _refine_diff_density_min -0.712 _refine_diff_density_rms 0.108 # Attachment '4.cif' data_90204ra _database_code_depnum_ccdc_archive 'CCDC 720405' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C70 H12 F30 N6 O4 Rh2), 2(C8 H18), 5(C7 H8)' _chemical_formula_sum 'C191 H100 F60 N12 O8 Rh4' _chemical_formula_weight 4241.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.529(2) _cell_length_b 17.342(2) _cell_length_c 17.546(3) _cell_angle_alpha 76.745(3) _cell_angle_beta 72.569(2) _cell_angle_gamma 73.247(3) _cell_volume 4263.7(10) _cell_formula_units_Z 1 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 5975 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 27.87 _exptl_crystal_description prism _exptl_crystal_colour violet _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.652 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2113 _exptl_absorpt_coefficient_mu 0.511 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8025 _exptl_absorpt_correction_T_max 0.9272 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23233 _diffrn_reflns_av_R_equivalents 0.0219 _diffrn_reflns_av_sigmaI/netI 0.0525 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.23 _diffrn_reflns_theta_max 26.50 _reflns_number_total 16840 _reflns_number_gt 13596 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+23.9864P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16840 _refine_ls_number_parameters 1243 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0750 _refine_ls_R_factor_gt 0.0594 _refine_ls_wR_factor_ref 0.1603 _refine_ls_wR_factor_gt 0.1490 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.130 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1892(4) -0.2318(3) 0.3339(3) 0.0200(11) Uani 1 1 d . . . C2 C 0.2246(4) -0.3124(3) 0.3749(3) 0.0204(11) Uani 1 1 d . . . H2 H 0.1952 -0.3566 0.3905 0.024 Uiso 1 1 calc R . . C3 C 0.3069(4) -0.3132(3) 0.3869(3) 0.0234(11) Uani 1 1 d . . . H3 H 0.3454 -0.3578 0.4131 0.028 Uiso 1 1 calc R A . C4 C 0.3257(4) -0.2334(3) 0.3525(3) 0.0220(11) Uani 1 1 d . A . C5 C 0.4038(4) -0.2083(3) 0.3545(3) 0.0239(11) Uani 1 1 d . . . C6 C 0.4179(4) -0.1294(3) 0.3300(3) 0.0213(11) Uani 1 1 d . A . C7 C 0.4958(4) -0.1045(3) 0.3388(4) 0.0254(12) Uani 1 1 d . . . H7 H 0.5436 -0.1376 0.3635 0.030 Uiso 1 1 calc R A . C8 C 0.4869(4) -0.0252(3) 0.3049(3) 0.0236(11) Uani 1 1 d . A . H8 H 0.5283 0.0076 0.3003 0.028 Uiso 1 1 calc R . . C9 C 0.4029(4) 0.0005(3) 0.2771(3) 0.0204(11) Uani 1 1 d . . . C10 C 0.3699(4) 0.0828(3) 0.2412(3) 0.0195(11) Uani 1 1 d . A . C11 C 0.2765(4) 0.1243(3) 0.2456(3) 0.0191(10) Uani 1 1 d . . . C12 C 0.1920(4) 0.0978(3) 0.2969(3) 0.0193(10) Uani 1 1 d . A . H12 H 0.1899 0.0477 0.3325 0.023 Uiso 1 1 calc R . . C13 C 0.1185(4) 0.1586(3) 0.2834(3) 0.0182(10) Uani 1 1 d . . . H13 H 0.0546 0.1597 0.3065 0.022 Uiso 1 1 calc R A . C14 C 0.1589(4) 0.2233(3) 0.2249(3) 0.0181(10) Uani 1 1 d . A . C15 C 0.1104(4) 0.3025(3) 0.1976(3) 0.0197(11) Uani 1 1 d . . . C16 C 0.0134(4) 0.3290(3) 0.2054(3) 0.0199(11) Uani 1 1 d . A . C17 C -0.0386(4) 0.4127(3) 0.2132(4) 0.0245(12) Uani 1 1 d . . . H17 H -0.0135 0.4577 0.2093 0.029 Uiso 1 1 calc R A . C18 C -0.1299(4) 0.4139(3) 0.2270(3) 0.0227(11) Uani 1 1 d . A . H18 H -0.1808 0.4599 0.2357 0.027 Uiso 1 1 calc R . . C19 C -0.1353(4) 0.3324(3) 0.2260(3) 0.0190(10) Uani 1 1 d . . . C20 C -0.2183(4) 0.3081(3) 0.2396(3) 0.0187(10) Uani 1 1 d . A . C21 C -0.2258(3) 0.2289(3) 0.2428(3) 0.0168(10) Uani 1 1 d . . . C22 C -0.3128(4) 0.2046(3) 0.2628(3) 0.0210(11) Uani 1 1 d . A . H22 H -0.3734 0.2388 0.2762 0.025 Uiso 1 1 calc R . . C23 C -0.2913(4) 0.1234(3) 0.2588(3) 0.0217(11) Uani 1 1 d . . . H23 H -0.3341 0.0909 0.2667 0.026 Uiso 1 1 calc R A . C24 C -0.1909(4) 0.0959(3) 0.2400(3) 0.0184(10) Uani 1 1 d . A . C25 C -0.1441(3) 0.0121(3) 0.2432(3) 0.0170(10) Uani 1 1 d . . . C26 C -0.0613(3) -0.0244(3) 0.2676(3) 0.0162(10) Uani 1 1 d . A . C27 C -0.0094(3) 0.0112(3) 0.3027(3) 0.0172(10) Uani 1 1 d . . . H27 H -0.0229 0.0663 0.3105 0.021 Uiso 1 1 calc R A . C28 C 0.0615(4) -0.0504(3) 0.3216(3) 0.0166(10) Uani 1 1 d . A . H28 H 0.1081 -0.0469 0.3447 0.020 Uiso 1 1 calc R . . C29 C 0.0515(3) -0.1234(3) 0.2994(3) 0.0162(10) Uani 1 1 d . . . C30 C 0.1020(4) -0.2053(3) 0.3162(3) 0.0165(10) Uani 1 1 d . A . C31 C 0.4797(4) -0.2723(3) 0.3854(4) 0.0302(13) Uani 1 1 d . A 1 C32 C 0.4899(4) -0.2839(4) 0.4634(4) 0.0351(15) Uani 1 1 d . A 1 C33 C 0.5652(6) -0.3386(5) 0.4886(5) 0.054(2) Uani 1 1 d . A 1 C34 C 0.6321(5) -0.3857(4) 0.4345(6) 0.055(2) Uani 1 1 d . A 1 C35 C 0.6253(5) -0.3765(4) 0.3575(6) 0.050(2) Uani 1 1 d . A 1 C36 C 0.5493(4) -0.3207(3) 0.3327(5) 0.0383(16) Uani 1 1 d . A 1 F1 F 0.4247(3) -0.2393(3) 0.5178(2) 0.0482(10) Uani 1 1 d . A 1 F2 F 0.5704(3) -0.3477(3) 0.5662(3) 0.0726(17) Uani 1 1 d . A 1 F3 F 0.7034(3) -0.4411(3) 0.4595(4) 0.086(2) Uani 1 1 d . A 1 F4 F 0.6918(3) -0.4208(3) 0.3035(4) 0.0752(17) Uani 1 1 d . A 1 F5 F 0.5459(3) -0.3141(2) 0.2557(3) 0.0478(10) Uani 1 1 d . A 1 C37 C 0.4443(4) 0.1277(3) 0.1965(3) 0.0213(11) Uani 1 1 d . A 1 C38 C 0.4446(4) 0.2023(3) 0.2135(3) 0.0232(11) Uani 1 1 d . A 1 C39 C 0.5125(4) 0.2442(3) 0.1684(4) 0.0259(12) Uani 1 1 d . A 1 C40 C 0.5824(4) 0.2118(4) 0.1061(4) 0.0297(13) Uani 1 1 d . A 1 C41 C 0.5845(4) 0.1376(4) 0.0887(4) 0.0266(12) Uani 1 1 d . A 1 C42 C 0.5159(4) 0.0966(3) 0.1329(4) 0.0248(12) Uani 1 1 d . A 1 C43 C 0.1651(4) 0.3666(3) 0.1612(4) 0.0222(11) Uani 1 1 d . A 1 C44 C 0.2154(4) 0.3885(3) 0.2033(4) 0.0254(12) Uani 1 1 d . A 1 C45 C 0.2661(4) 0.4482(4) 0.1675(4) 0.0323(14) Uani 1 1 d . A 1 C46 C 0.2666(4) 0.4869(4) 0.0897(4) 0.0357(15) Uani 1 1 d . A 1 C47 C 0.2174(4) 0.4670(4) 0.0464(4) 0.0344(14) Uani 1 1 d . A 1 C48 C 0.1668(4) 0.4087(3) 0.0825(4) 0.0263(12) Uani 1 1 d . A 1 C49 C -0.3078(4) 0.3717(3) 0.2551(3) 0.0205(11) Uani 1 1 d . A 1 C50 C -0.3490(4) 0.3983(4) 0.3305(4) 0.0280(12) Uani 1 1 d . A 1 C51 C -0.4335(4) 0.4551(4) 0.3440(4) 0.0350(15) Uani 1 1 d . A 1 C52 C -0.4802(4) 0.4862(3) 0.2844(4) 0.0343(15) Uani 1 1 d . A 1 C53 C -0.4415(4) 0.4630(3) 0.2080(4) 0.0324(14) Uani 1 1 d . A 1 C54 C -0.3566(4) 0.4060(3) 0.1966(4) 0.0233(12) Uani 1 1 d . A 1 C55 C -0.1926(4) -0.0424(3) 0.2252(4) 0.0241(12) Uani 1 1 d . A 1 C56 C -0.2216(4) -0.1070(3) 0.2817(4) 0.0318(14) Uani 1 1 d . A 1 C57 C -0.2662(4) -0.1573(4) 0.2645(6) 0.047(2) Uani 1 1 d . A 1 C58 C -0.2840(5) -0.1442(4) 0.1912(6) 0.054(2) Uani 1 1 d . A 1 C59 C -0.2558(5) -0.0818(4) 0.1315(5) 0.049(2) Uani 1 1 d . A 1 C60 C -0.2106(4) -0.0315(3) 0.1500(4) 0.0301(13) Uani 1 1 d . A 1 C61 C 0.0510(3) -0.2686(3) 0.3221(3) 0.0175(10) Uani 1 1 d . A 1 C62 C -0.0367(4) -0.2670(3) 0.3770(3) 0.0226(11) Uani 1 1 d . A 1 C63 C -0.0894(4) -0.3203(4) 0.3793(4) 0.0284(13) Uani 1 1 d . A 1 C64 C -0.0556(4) -0.3784(3) 0.3286(4) 0.0236(12) Uani 1 1 d . A 1 C65 C 0.0322(4) -0.3837(3) 0.2765(3) 0.0222(11) Uani 1 1 d . A 1 C66 C 0.0835(3) -0.3293(3) 0.2734(3) 0.0178(10) Uani 1 1 d . A 1 C1L C 0.2181(4) -0.1098(3) 0.1619(3) 0.0193(10) Uani 1 1 d . A 1 C2L C 0.3098(4) -0.0041(3) 0.1404(3) 0.0229(11) Uani 1 1 d . A 1 C3L C 0.0919(4) 0.1939(3) 0.0893(3) 0.0215(11) Uani 1 1 d . A 1 C4L C 0.0040(4) 0.0873(3) 0.1063(3) 0.0209(11) Uani 1 1 d . A 1 C1T C 0.0434(4) 0.3116(4) 0.9012(4) 0.0306(13) Uani 1 1 d . B 1 C2T C -0.0316(5) 0.3442(4) 0.9641(4) 0.0357(15) Uani 1 1 d . B 1 H2T H -0.0297 0.3905 0.9834 0.043 Uiso 1 1 calc R B 1 C3T C -0.1073(5) 0.3093(4) 0.9977(4) 0.0388(16) Uani 1 1 d . B 1 H3T H -0.1570 0.3324 1.0391 0.047 Uiso 1 1 calc R B 1 C4T C -0.1106(4) 0.2408(4) 0.9712(4) 0.0360(14) Uani 1 1 d . B 1 H4T H -0.1620 0.2165 0.9944 0.043 Uiso 1 1 calc R B 1 C5T C -0.0374(4) 0.2085(4) 0.9100(4) 0.0343(14) Uani 1 1 d . B 1 H5T H -0.0389 0.1620 0.8909 0.041 Uiso 1 1 calc R B 1 C6T C 0.0379(4) 0.2442(4) 0.8768(4) 0.0333(14) Uani 1 1 d . B 1 H6T H 0.0875 0.2208 0.8356 0.040 Uiso 1 1 calc R B 1 C7T C 0.1270(5) 0.3484(4) 0.8655(4) 0.0427(16) Uani 1 1 d . B 1 H7T1 H 0.1179 0.3960 0.8906 0.064 Uiso 1 1 calc R B 1 H7T2 H 0.1344 0.3650 0.8071 0.064 Uiso 1 1 calc R B 1 H7T3 H 0.1827 0.3078 0.8757 0.064 Uiso 1 1 calc R B 1 C8T C 0.4582(4) 0.7136(3) 0.0904(4) 0.0273(12) Uani 1 1 d . C 1 C9T C 0.5208(4) 0.6735(4) 0.0282(4) 0.0301(13) Uani 1 1 d . C 1 H9T H 0.5118 0.6251 0.0184 0.036 Uiso 1 1 calc R C 1 C10T C 0.5980(4) 0.7051(4) -0.0204(4) 0.0328(14) Uani 1 1 d . C 1 H10T H 0.6403 0.6778 -0.0630 0.039 Uiso 1 1 calc R C 1 C11T C 0.6119(4) 0.7754(4) -0.0061(4) 0.0348(14) Uani 1 1 d . C 1 H11T H 0.6632 0.7967 -0.0391 0.042 Uiso 1 1 calc R C 1 C12T C 0.5501(4) 0.8144(4) 0.0569(4) 0.0358(14) Uani 1 1 d . C 1 H12T H 0.5597 0.8621 0.0676 0.043 Uiso 1 1 calc R C 1 C13T C 0.4747(4) 0.7840(4) 0.1041(4) 0.0310(13) Uani 1 1 d . C 1 H13T H 0.4331 0.8114 0.1468 0.037 Uiso 1 1 calc R C 1 C14T C 0.3731(4) 0.6840(4) 0.1407(4) 0.0390(16) Uani 1 1 d . C 1 H14A H 0.3379 0.7198 0.1811 0.058 Uiso 1 1 calc R C 1 H14B H 0.3920 0.6283 0.1681 0.058 Uiso 1 1 calc R C 1 H14C H 0.3341 0.6848 0.1057 0.058 Uiso 1 1 calc R C 1 F6 F 0.3807(2) 0.23563(19) 0.2750(2) 0.0287(7) Uani 1 1 d . A 1 F7 F 0.5092(2) 0.3171(2) 0.1857(2) 0.0353(8) Uani 1 1 d . A 1 F8 F 0.6486(2) 0.2518(2) 0.0632(2) 0.0383(9) Uani 1 1 d . A 1 F9 F 0.6518(2) 0.1059(2) 0.0273(2) 0.0349(8) Uani 1 1 d . A 1 F10 F 0.5196(2) 0.0255(2) 0.1125(2) 0.0304(7) Uani 1 1 d . A 1 F11 F 0.2124(2) 0.3545(2) 0.2808(2) 0.0307(8) Uani 1 1 d . A 1 F12 F 0.3122(3) 0.4685(2) 0.2114(3) 0.0466(10) Uani 1 1 d . A 1 F13 F 0.3166(3) 0.5434(2) 0.0551(3) 0.0515(11) Uani 1 1 d . A 1 F14 F 0.2200(3) 0.5026(2) -0.0316(2) 0.0468(10) Uani 1 1 d . A 1 F15 F 0.1200(2) 0.3901(2) 0.0382(2) 0.0341(8) Uani 1 1 d . A 1 F16 F -0.3057(3) 0.3697(2) 0.3908(2) 0.0389(9) Uani 1 1 d . A 1 F17 F -0.4711(3) 0.4787(2) 0.4184(3) 0.0497(11) Uani 1 1 d . A 1 F18 F -0.5629(3) 0.5402(2) 0.2989(3) 0.0549(12) Uani 1 1 d . A 1 F19 F -0.4854(3) 0.4918(2) 0.1495(3) 0.0452(10) Uani 1 1 d . A 1 F20 F -0.3221(2) 0.38166(19) 0.12256(19) 0.0277(7) Uani 1 1 d . A 1 F21 F -0.2092(2) -0.1209(2) 0.3569(2) 0.0372(9) Uani 1 1 d . A 1 F22 F -0.2923(3) -0.2193(2) 0.3211(4) 0.0644(15) Uani 1 1 d . A 1 F23 F -0.3271(3) -0.1930(3) 0.1741(4) 0.082(2) Uani 1 1 d . A 1 F24 F -0.2692(4) -0.0694(3) 0.0571(3) 0.0684(16) Uani 1 1 d . A 1 F25 F -0.1833(3) 0.0288(2) 0.0918(2) 0.0377(9) Uani 1 1 d . A 1 F26 F -0.0701(2) -0.2136(2) 0.4296(2) 0.0309(8) Uani 1 1 d . A 1 F27 F -0.1742(2) -0.3158(2) 0.4325(2) 0.0360(8) Uani 1 1 d . A 1 F28 F -0.1074(2) -0.4292(2) 0.3296(2) 0.0330(8) Uani 1 1 d . A 1 F29 F 0.0656(2) -0.44166(19) 0.2281(2) 0.0299(7) Uani 1 1 d . A 1 F30 F 0.1674(2) -0.33576(18) 0.21983(19) 0.0237(7) Uani 1 1 d . A 1 N1 N 0.2541(3) -0.1848(2) 0.3188(3) 0.0193(9) Uani 1 1 d . A 1 N2 N 0.3616(3) -0.0640(3) 0.2920(3) 0.0191(9) Uani 1 1 d . A 1 N3 N 0.2535(3) 0.2007(2) 0.2039(3) 0.0186(9) Uani 1 1 d . A 1 N4 N -0.0469(3) 0.2818(2) 0.2113(3) 0.0173(9) Uani 1 1 d . A 1 N5 N -0.1519(3) 0.1611(2) 0.2285(2) 0.0163(8) Uani 1 1 d . A 1 N6 N -0.0223(3) -0.1066(2) 0.2672(2) 0.0155(8) Uani 1 1 d . A 1 O1 O 0.1867(3) -0.1227(3) 0.1164(2) 0.0306(9) Uani 1 1 d . A 1 O2 O 0.3309(3) 0.0400(3) 0.0830(3) 0.0352(10) Uani 1 1 d . A 1 O3 O 0.1588(3) 0.2032(2) 0.0415(2) 0.0282(9) Uani 1 1 d . A 1 O4 O 0.0220(3) 0.0354(2) 0.0697(2) 0.0325(10) Uani 1 1 d . A 1 Rh1 Rh 0.27746(3) -0.08433(2) 0.22812(2) 0.01657(10) Uani 1 1 d . A 1 Rh2 Rh -0.01918(3) 0.17559(2) 0.16040(2) 0.01502(10) Uani 1 1 d . A 1 C1O C 0.3925(10) 1.1292(11) 0.4729(6) 0.140(7) Uani 1 1 d . D 1 H1O1 H 0.4487 1.1377 0.4808 0.211 Uiso 1 1 calc R D 1 H1O2 H 0.3379 1.1671 0.5003 0.211 Uiso 1 1 calc R D 1 H1O3 H 0.3957 1.1391 0.4150 0.211 Uiso 1 1 calc R D 1 C2O C 0.3847(9) 1.0395(11) 0.5090(7) 0.135(7) Uani 1 1 d . D 1 H2O1 H 0.3800 1.0281 0.5678 0.162 Uiso 1 1 calc R D 1 H2O2 H 0.4385 0.9998 0.4818 0.162 Uiso 1 1 calc R D 1 C3O C 0.2869(7) 1.0373(7) 0.4898(6) 0.079(3) Uani 1 1 d . D 1 H3O1 H 0.2341 1.0783 0.5162 0.095 Uiso 1 1 calc R D 1 H3O2 H 0.2925 1.0495 0.4308 0.095 Uiso 1 1 calc R D 1 C4O C 0.2710(9) 0.9480(7) 0.5247(7) 0.094(4) Uani 1 1 d . D 1 H4O1 H 0.3260 0.9083 0.4991 0.113 Uiso 1 1 calc R D 1 H4O2 H 0.2668 0.9372 0.5835 0.113 Uiso 1 1 calc R D 1 C5O C 0.1863(8) 0.9333(7) 0.5123(5) 0.084(4) Uani 1 1 d . D 1 H5O1 H 0.1886 0.9452 0.4539 0.101 Uiso 1 1 calc R D 1 H5O2 H 0.1303 0.9705 0.5404 0.101 Uiso 1 1 calc R D 1 C6O C 0.1793(6) 0.8377(8) 0.5477(5) 0.081(4) Uani 1 1 d . D 1 H6O1 H 0.2348 0.8004 0.5191 0.097 Uiso 1 1 calc R D 1 H6O2 H 0.1776 0.8255 0.6060 0.097 Uiso 1 1 calc R D 1 C7O C 0.0944(6) 0.8243(6) 0.5359(5) 0.060(2) Uani 1 1 d . D 1 H7O1 H 0.0969 0.8373 0.4774 0.072 Uiso 1 1 calc R D 1 H7O2 H 0.0398 0.8629 0.5636 0.072 Uiso 1 1 calc R D 1 C8O C 0.0798(6) 0.7376(5) 0.5670(4) 0.055(2) Uani 1 1 d . D 1 H8O1 H 0.0222 0.7344 0.5572 0.082 Uiso 1 1 calc R D 1 H8O2 H 0.0757 0.7243 0.6252 0.082 Uiso 1 1 calc R D 1 H8O3 H 0.1323 0.6987 0.5386 0.082 Uiso 1 1 calc R D 1 C15T C 0.0924(5) 0.4842(4) 0.4556(4) 0.0439(18) Uani 1 1 d . . 1 C16T C 0.0625(5) 0.5377(4) 0.5110(4) 0.0440(17) Uani 1 1 d . E 1 H16T H 0.1050 0.5637 0.5182 0.053 Uiso 1 1 calc R E 1 C17T C -0.0282(5) 0.5534(4) 0.5555(5) 0.0448(17) Uani 1 1 d . . 1 H17T H -0.0480 0.5896 0.5940 0.054 Uiso 1 1 calc R . 1 C18T C 0.1872(9) 0.4708(7) 0.4085(7) 0.032(3) Uani 0.50 1 d P F 1 H18A H 0.1979 0.4317 0.3723 0.048 Uiso 0.50 1 calc PR F 1 H18B H 0.2288 0.4491 0.4448 0.048 Uiso 0.50 1 calc PR F 1 H18C H 0.1994 0.5226 0.3764 0.048 Uiso 0.50 1 calc PR F 1 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 C1 0.022(3) 0.018(3) 0.020(3) -0.007(2) -0.004(2) -0.004(2) C2 0.022(3) 0.013(2) 0.027(3) -0.003(2) -0.007(2) -0.004(2) C3 0.027(3) 0.014(2) 0.030(3) -0.003(2) -0.013(2) -0.001(2) C4 0.022(3) 0.014(2) 0.033(3) -0.009(2) -0.012(2) 0.001(2) C5 0.025(3) 0.017(3) 0.033(3) -0.009(2) -0.011(2) -0.001(2) C6 0.023(3) 0.015(2) 0.028(3) -0.006(2) -0.010(2) -0.001(2) C7 0.022(3) 0.022(3) 0.034(3) -0.004(2) -0.013(2) -0.003(2) C8 0.019(3) 0.020(3) 0.036(3) -0.006(2) -0.010(2) -0.005(2) C9 0.019(3) 0.014(2) 0.028(3) -0.007(2) -0.004(2) -0.003(2) C10 0.017(3) 0.016(2) 0.030(3) -0.010(2) -0.009(2) -0.002(2) C11 0.018(3) 0.018(2) 0.025(3) -0.006(2) -0.007(2) -0.005(2) C12 0.018(3) 0.018(2) 0.025(3) -0.006(2) -0.005(2) -0.005(2) C13 0.016(2) 0.013(2) 0.027(3) -0.007(2) -0.003(2) -0.0063(19) C14 0.017(2) 0.014(2) 0.025(3) -0.006(2) -0.003(2) -0.0071(19) C15 0.015(2) 0.017(2) 0.027(3) -0.006(2) -0.002(2) -0.006(2) C16 0.017(3) 0.016(2) 0.026(3) -0.005(2) -0.004(2) -0.003(2) C17 0.021(3) 0.016(3) 0.038(3) -0.008(2) -0.006(2) -0.005(2) C18 0.013(2) 0.015(2) 0.039(3) -0.007(2) -0.005(2) -0.0005(19) C19 0.017(3) 0.016(2) 0.021(3) -0.002(2) -0.002(2) -0.003(2) C20 0.018(3) 0.015(2) 0.023(3) -0.004(2) -0.005(2) -0.002(2) C21 0.015(2) 0.015(2) 0.020(2) -0.0014(19) -0.0026(19) -0.0036(19) C22 0.014(2) 0.018(3) 0.029(3) -0.002(2) -0.005(2) -0.004(2) C23 0.015(3) 0.018(3) 0.033(3) -0.003(2) -0.007(2) -0.006(2) C24 0.018(3) 0.016(2) 0.022(3) -0.003(2) -0.005(2) -0.007(2) C25 0.015(2) 0.014(2) 0.022(3) -0.0047(19) -0.0033(19) -0.0032(19) C26 0.017(2) 0.016(2) 0.015(2) -0.0024(19) -0.0009(19) -0.0069(19) C27 0.019(3) 0.014(2) 0.018(2) -0.0039(19) -0.0006(19) -0.0068(19) C28 0.017(2) 0.017(2) 0.015(2) -0.0006(19) -0.0016(19) -0.0069(19) C29 0.017(2) 0.016(2) 0.015(2) -0.0042(19) -0.0004(19) -0.0059(19) C30 0.021(3) 0.014(2) 0.016(2) -0.0021(18) -0.0024(19) -0.007(2) C31 0.027(3) 0.017(3) 0.051(4) 0.004(2) -0.020(3) -0.007(2) C32 0.028(3) 0.029(3) 0.053(4) 0.002(3) -0.020(3) -0.011(3) C33 0.049(5) 0.051(4) 0.076(6) 0.039(4) -0.048(4) -0.035(4) C34 0.024(4) 0.026(3) 0.111(7) 0.024(4) -0.035(4) -0.011(3) C35 0.025(3) 0.017(3) 0.110(7) 0.002(4) -0.026(4) -0.007(3) C36 0.021(3) 0.015(3) 0.078(5) -0.010(3) -0.013(3) 0.000(2) F1 0.052(3) 0.058(3) 0.044(2) 0.005(2) -0.027(2) -0.021(2) F2 0.063(3) 0.085(4) 0.083(4) 0.045(3) -0.057(3) -0.043(3) F3 0.037(3) 0.045(3) 0.169(6) 0.043(3) -0.057(3) -0.013(2) F4 0.024(2) 0.030(2) 0.168(6) -0.033(3) -0.020(3) 0.0075(17) F5 0.037(2) 0.038(2) 0.074(3) -0.029(2) -0.014(2) -0.0002(17) C37 0.016(3) 0.019(3) 0.029(3) -0.003(2) -0.008(2) -0.003(2) C38 0.018(3) 0.021(3) 0.032(3) -0.009(2) -0.007(2) -0.002(2) C39 0.019(3) 0.019(3) 0.043(3) -0.005(2) -0.011(2) -0.005(2) C40 0.017(3) 0.033(3) 0.040(3) 0.001(3) -0.007(2) -0.012(2) C41 0.014(3) 0.031(3) 0.032(3) -0.008(2) -0.005(2) 0.001(2) C42 0.021(3) 0.022(3) 0.033(3) -0.007(2) -0.009(2) -0.003(2) C43 0.013(2) 0.014(2) 0.039(3) -0.006(2) -0.002(2) -0.0033(19) C44 0.018(3) 0.018(3) 0.039(3) -0.007(2) -0.004(2) -0.004(2) C45 0.021(3) 0.030(3) 0.052(4) -0.018(3) -0.006(3) -0.009(2) C46 0.024(3) 0.024(3) 0.056(4) -0.005(3) 0.002(3) -0.015(2) C47 0.028(3) 0.026(3) 0.043(4) -0.002(3) -0.002(3) -0.006(3) C48 0.021(3) 0.017(3) 0.039(3) -0.004(2) -0.004(2) -0.006(2) C49 0.015(3) 0.014(2) 0.034(3) -0.006(2) -0.003(2) -0.007(2) C50 0.023(3) 0.026(3) 0.037(3) -0.012(2) -0.002(2) -0.009(2) C51 0.022(3) 0.027(3) 0.055(4) -0.024(3) 0.011(3) -0.013(2) C52 0.013(3) 0.014(3) 0.069(5) -0.014(3) 0.001(3) 0.001(2) C53 0.017(3) 0.016(3) 0.065(4) -0.005(3) -0.013(3) -0.004(2) C54 0.015(3) 0.010(2) 0.038(3) 0.004(2) -0.001(2) -0.006(2) C55 0.015(3) 0.014(2) 0.045(3) -0.010(2) -0.009(2) -0.001(2) C56 0.015(3) 0.019(3) 0.061(4) -0.008(3) -0.010(3) -0.001(2) C57 0.017(3) 0.021(3) 0.105(7) -0.006(4) -0.022(4) -0.003(2) C58 0.030(4) 0.023(3) 0.128(8) -0.027(4) -0.046(4) 0.004(3) C59 0.034(4) 0.037(4) 0.095(6) -0.040(4) -0.046(4) 0.015(3) C60 0.023(3) 0.021(3) 0.052(4) -0.015(3) -0.019(3) 0.003(2) C61 0.017(2) 0.011(2) 0.024(3) 0.0017(19) -0.008(2) -0.0029(19) C62 0.022(3) 0.016(2) 0.025(3) -0.002(2) -0.004(2) 0.001(2) C63 0.018(3) 0.027(3) 0.033(3) 0.008(2) -0.002(2) -0.008(2) C64 0.021(3) 0.020(3) 0.035(3) 0.003(2) -0.011(2) -0.013(2) C65 0.023(3) 0.015(2) 0.031(3) -0.003(2) -0.010(2) -0.004(2) C66 0.015(2) 0.016(2) 0.022(3) -0.005(2) -0.005(2) -0.0017(19) C1L 0.019(3) 0.020(3) 0.020(3) -0.002(2) -0.001(2) -0.010(2) C2L 0.025(3) 0.016(3) 0.031(3) -0.004(2) -0.012(2) -0.005(2) C3L 0.026(3) 0.013(2) 0.024(3) -0.003(2) -0.007(2) 0.000(2) C4L 0.019(3) 0.019(3) 0.022(3) -0.003(2) -0.001(2) -0.005(2) C1T 0.026(3) 0.031(3) 0.033(3) 0.002(3) -0.013(2) -0.003(2) C2T 0.038(4) 0.028(3) 0.043(4) -0.010(3) -0.019(3) 0.003(3) C3T 0.030(3) 0.045(4) 0.036(4) -0.013(3) -0.010(3) 0.006(3) C4T 0.026(3) 0.045(4) 0.036(3) -0.006(3) -0.011(3) -0.005(3) C5T 0.030(3) 0.040(4) 0.039(4) -0.013(3) -0.014(3) -0.005(3) C6T 0.028(3) 0.039(4) 0.029(3) -0.010(3) -0.008(3) 0.002(3) C7T 0.045(4) 0.041(4) 0.041(4) 0.005(3) -0.014(3) -0.015(3) C8T 0.020(3) 0.020(3) 0.034(3) 0.000(2) -0.004(2) 0.000(2) C9T 0.024(3) 0.022(3) 0.040(3) -0.005(2) -0.007(3) 0.000(2) C10T 0.021(3) 0.032(3) 0.034(3) -0.006(3) -0.002(2) 0.007(2) C11T 0.019(3) 0.035(3) 0.048(4) 0.001(3) -0.010(3) -0.007(3) C12T 0.034(3) 0.032(3) 0.047(4) -0.006(3) -0.013(3) -0.013(3) C13T 0.027(3) 0.025(3) 0.034(3) -0.009(2) -0.003(2) 0.002(2) C14T 0.023(3) 0.032(3) 0.051(4) -0.001(3) 0.003(3) -0.008(3) F6 0.0226(17) 0.0254(17) 0.0400(19) -0.0161(14) -0.0018(14) -0.0059(13) F7 0.0285(18) 0.0246(17) 0.059(2) -0.0098(16) -0.0091(17) -0.0146(15) F8 0.0229(18) 0.044(2) 0.048(2) -0.0010(17) -0.0029(16) -0.0187(16) F9 0.0175(16) 0.045(2) 0.038(2) -0.0138(16) 0.0005(14) -0.0021(15) F10 0.0241(17) 0.0260(17) 0.042(2) -0.0169(15) -0.0055(15) -0.0017(14) F11 0.0260(18) 0.0303(18) 0.041(2) -0.0126(15) -0.0081(15) -0.0090(14) F12 0.040(2) 0.046(2) 0.068(3) -0.017(2) -0.013(2) -0.0260(19) F13 0.049(2) 0.036(2) 0.070(3) -0.001(2) -0.001(2) -0.0312(19) F14 0.054(3) 0.030(2) 0.048(2) 0.0109(17) -0.0049(19) -0.0192(18) F15 0.037(2) 0.0296(18) 0.039(2) 0.0019(15) -0.0143(16) -0.0145(15) F16 0.039(2) 0.047(2) 0.034(2) -0.0196(17) -0.0048(16) -0.0101(18) F17 0.040(2) 0.046(2) 0.060(3) -0.038(2) 0.0198(19) -0.0167(19) F18 0.0216(19) 0.029(2) 0.103(4) -0.025(2) 0.001(2) 0.0057(16) F19 0.030(2) 0.0267(19) 0.072(3) 0.0100(18) -0.0223(19) -0.0009(16) F20 0.0252(17) 0.0273(17) 0.0291(17) -0.0002(14) -0.0074(14) -0.0064(14) F21 0.0270(18) 0.0270(18) 0.050(2) 0.0052(16) -0.0041(16) -0.0089(15) F22 0.031(2) 0.0209(19) 0.143(5) 0.004(2) -0.029(3) -0.0132(16) F23 0.060(3) 0.033(2) 0.190(6) -0.041(3) -0.075(4) -0.003(2) F24 0.074(3) 0.053(3) 0.107(4) -0.048(3) -0.069(3) 0.018(2) F25 0.042(2) 0.038(2) 0.039(2) -0.0100(16) -0.0236(17) -0.0005(17) F26 0.0337(19) 0.0258(17) 0.0263(17) -0.0071(14) 0.0026(14) -0.0048(14) F27 0.0217(17) 0.0339(19) 0.043(2) -0.0001(16) 0.0054(15) -0.0103(15) F28 0.0306(19) 0.0264(17) 0.048(2) 0.0037(15) -0.0154(16) -0.0179(15) F29 0.0339(19) 0.0208(16) 0.041(2) -0.0132(14) -0.0103(15) -0.0084(14) F30 0.0168(15) 0.0211(15) 0.0314(17) -0.0100(13) 0.0021(13) -0.0059(12) N1 0.020(2) 0.012(2) 0.028(2) -0.0041(17) -0.0078(18) -0.0024(17) N2 0.017(2) 0.016(2) 0.027(2) -0.0052(17) -0.0083(18) -0.0023(17) N3 0.018(2) 0.013(2) 0.026(2) -0.0072(17) -0.0074(18) -0.0012(17) N4 0.013(2) 0.015(2) 0.023(2) -0.0035(17) -0.0035(17) -0.0022(16) N5 0.014(2) 0.017(2) 0.019(2) -0.0040(16) -0.0035(16) -0.0053(16) N6 0.015(2) 0.0120(19) 0.019(2) -0.0024(16) -0.0032(16) -0.0033(16) O1 0.026(2) 0.045(3) 0.027(2) -0.0085(18) -0.0042(17) -0.0176(19) O2 0.051(3) 0.030(2) 0.034(2) 0.0027(19) -0.018(2) -0.022(2) O3 0.020(2) 0.032(2) 0.028(2) -0.0074(17) 0.0036(17) -0.0086(17) O4 0.039(2) 0.028(2) 0.031(2) -0.0155(18) 0.0000(18) -0.0093(19) Rh1 0.0155(2) 0.01309(19) 0.0228(2) -0.00418(15) -0.00696(16) -0.00267(15) Rh2 0.01300(19) 0.01214(19) 0.0190(2) -0.00361(14) -0.00227(15) -0.00253(14) C1O 0.151(12) 0.30(2) 0.035(5) -0.020(8) 0.006(6) -0.179(15) C2O 0.103(9) 0.265(19) 0.090(8) -0.128(11) 0.048(7) -0.123(12) C3O 0.077(7) 0.098(8) 0.062(6) -0.022(6) -0.011(5) -0.019(6) C4O 0.123(10) 0.086(8) 0.059(6) -0.016(6) -0.013(6) -0.009(7) C5O 0.106(8) 0.142(10) 0.040(5) -0.031(5) 0.011(5) -0.101(8) C6O 0.054(5) 0.162(11) 0.026(4) -0.040(5) -0.005(4) -0.011(6) C7O 0.056(5) 0.089(7) 0.042(4) -0.035(4) 0.007(4) -0.031(5) C8O 0.078(6) 0.049(4) 0.025(3) -0.009(3) -0.002(3) -0.006(4) C15T 0.036(4) 0.039(4) 0.046(4) 0.022(3) -0.013(3) -0.011(3) C16T 0.050(4) 0.043(4) 0.040(4) 0.009(3) -0.017(3) -0.019(3) C17T 0.047(4) 0.035(4) 0.047(4) 0.013(3) -0.015(3) -0.013(3) C18T 0.047(8) 0.021(6) 0.024(6) 0.000(5) -0.010(5) -0.004(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.403(7) . ? C1 C30 1.404(7) . ? C1 C2 1.450(7) . ? C2 C3 1.352(8) . ? C2 H2 0.9500 . ? C3 C4 1.453(7) . ? C3 H3 0.9500 . ? C4 N1 1.386(7) . ? C4 C5 1.414(8) . ? C5 C6 1.397(7) . ? C5 C31 1.506(8) . ? C6 N2 1.388(7) . ? C6 C7 1.454(8) . ? C7 C8 1.353(8) . ? C7 H7 0.9500 . ? C8 C9 1.444(8) . ? C8 H8 0.9500 . ? C9 N2 1.382(6) . ? C9 C10 1.434(7) . ? C10 C11 1.408(7) . ? C10 C37 1.501(7) . ? C11 N3 1.363(7) . ? C11 C12 1.480(7) . ? C12 C13 1.350(7) . ? C12 H12 0.9500 . ? C13 C14 1.482(7) . ? C13 H13 0.9500 . ? C14 N3 1.363(7) . ? C14 C15 1.414(7) . ? C15 C16 1.417(7) . ? C15 C43 1.503(7) . ? C16 N4 1.379(7) . ? C16 C17 1.457(7) . ? C17 C18 1.360(8) . ? C17 H17 0.9500 . ? C18 C19 1.445(7) . ? C18 H18 0.9500 . ? C19 N4 1.384(6) . ? C19 C20 1.406(7) . ? C20 C21 1.398(7) . ? C20 C49 1.501(7) . ? C21 N5 1.395(6) . ? C21 C22 1.450(7) . ? C22 C23 1.363(7) . ? C22 H22 0.9500 . ? C23 C24 1.449(7) . ? C23 H23 0.9500 . ? C24 N5 1.380(6) . ? C24 C25 1.422(7) . ? C25 C26 1.405(7) . ? C25 C55 1.501(7) . ? C26 N6 1.379(6) . ? C26 C27 1.472(7) . ? C27 C28 1.357(7) . ? C27 H27 0.9500 . ? C28 C29 1.468(7) . ? C28 H28 0.9500 . ? C29 N6 1.355(6) . ? C29 C30 1.424(7) . ? C30 C61 1.497(7) . ? C31 C32 1.388(9) . ? C31 C36 1.400(9) . ? C32 F1 1.357(8) . ? C32 C33 1.392(9) . ? C33 F2 1.360(10) . ? C33 C34 1.386(13) . ? C34 F3 1.350(7) . ? C34 C35 1.357(13) . ? C35 F4 1.359(10) . ? C35 C36 1.405(9) . ? C36 F5 1.345(9) . ? C37 C38 1.396(7) . ? C37 C42 1.399(8) . ? C38 F6 1.340(6) . ? C38 C39 1.394(8) . ? C39 F7 1.349(6) . ? C39 C40 1.382(8) . ? C40 F8 1.346(6) . ? C40 C41 1.379(9) . ? C41 F9 1.350(6) . ? C41 C42 1.389(8) . ? C42 F10 1.343(6) . ? C43 C44 1.394(8) . ? C43 C48 1.402(8) . ? C44 F11 1.346(7) . ? C44 C45 1.401(8) . ? C45 F12 1.353(7) . ? C45 C46 1.375(10) . ? C46 F13 1.347(6) . ? C46 C47 1.380(10) . ? C47 F14 1.360(8) . ? C47 C48 1.380(8) . ? C48 F15 1.351(7) . ? C49 C54 1.382(8) . ? C49 C50 1.406(8) . ? C50 F16 1.346(7) . ? C50 C51 1.386(8) . ? C51 F17 1.365(7) . ? C51 C52 1.371(10) . ? C52 F18 1.346(6) . ? C52 C53 1.394(10) . ? C53 F19 1.325(8) . ? C53 C54 1.392(8) . ? C54 F20 1.362(7) . ? C55 C60 1.389(9) . ? C55 C56 1.397(8) . ? C56 F21 1.348(8) . ? C56 C57 1.388(9) . ? C57 C58 1.350(12) . ? C57 F22 1.351(8) . ? C58 F23 1.347(7) . ? C58 C59 1.393(12) . ? C59 F24 1.342(9) . ? C59 C60 1.408(8) . ? C60 F25 1.350(7) . ? C61 C66 1.393(7) . ? C61 C62 1.409(7) . ? C62 F26 1.344(6) . ? C62 C63 1.387(8) . ? C63 F27 1.360(6) . ? C63 C64 1.383(9) . ? C64 F28 1.347(6) . ? C64 C65 1.388(8) . ? C65 F29 1.351(6) . ? C65 C66 1.383(7) . ? C66 F30 1.351(6) . ? C1L O1 1.143(6) . ? C1L Rh1 1.873(5) . ? C2L O2 1.140(7) . ? C2L Rh1 1.875(6) . ? C3L O3 1.149(7) . ? C3L Rh2 1.865(6) . ? C4L O4 1.146(7) . ? C4L Rh2 1.876(5) . ? C1T C6T 1.365(9) . ? C1T C2T 1.425(9) . ? C1T C7T 1.513(9) . ? C2T C3T 1.388(10) . ? C2T H2T 0.9500 . ? C3T C4T 1.391(10) . ? C3T H3T 0.9500 . ? C4T C5T 1.391(9) . ? C4T H4T 0.9500 . ? C5T C6T 1.391(9) . ? C5T H5T 0.9500 . ? C6T H6T 0.9500 . ? C7T H7T1 0.9800 . ? C7T H7T2 0.9800 . ? C7T H7T3 0.9800 . ? C8T C9T 1.393(8) . ? C8T C13T 1.402(9) . ? C8T C14T 1.507(8) . ? C9T C10T 1.420(9) . ? C9T H9T 0.9500 . ? C10T C11T 1.386(9) . ? C10T H10T 0.9500 . ? C11T C12T 1.391(9) . ? C11T H11T 0.9500 . ? C12T C13T 1.381(9) . ? C12T H12T 0.9500 . ? C13T H13T 0.9500 . ? C14T H14A 0.9800 . ? C14T H14B 0.9800 . ? C14T H14C 0.9800 . ? N1 Rh1 2.108(4) . ? N2 Rh1 2.101(4) . ? N4 Rh2 2.109(4) . ? N5 Rh2 2.103(4) . ? C1O C2O 1.56(2) . ? C1O H1O1 0.9800 . ? C1O H1O2 0.9800 . ? C1O H1O3 0.9800 . ? C2O C3O 1.663(15) . ? C2O H2O1 0.9900 . ? C2O H2O2 0.9900 . ? C3O C4O 1.591(15) . ? C3O H3O1 0.9900 . ? C3O H3O2 0.9900 . ? C4O C5O 1.494(15) . ? C4O H4O1 0.9900 . ? C4O H4O2 0.9900 . ? C5O C6O 1.655(16) . ? C5O H5O1 0.9900 . ? C5O H5O2 0.9900 . ? C6O C7O 1.483(12) . ? C6O H6O1 0.9900 . ? C6O H6O2 0.9900 . ? C7O C8O 1.534(12) . ? C7O H7O1 0.9900 . ? C7O H7O2 0.9900 . ? C8O H8O1 0.9800 . ? C8O H8O2 0.9800 . ? C8O H8O3 0.9800 . ? C15T C16T 1.383(11) . ? C15T C17T 1.416(11) 2_566 ? C15T C18T 1.437(14) . ? C16T C17T 1.373(10) . ? C16T H16T 0.9500 . ? C17T C15T 1.416(11) 2_566 ? C17T H17T 0.9500 . ? C18T H18A 0.9800 . ? C18T H18B 0.9800 . ? C18T H18C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C30 126.3(5) . . ? N1 C1 C2 108.9(4) . . ? C30 C1 C2 124.7(5) . . ? C3 C2 C1 107.7(5) . . ? C3 C2 H2 126.1 . . ? C1 C2 H2 126.1 . . ? C2 C3 C4 107.5(5) . . ? C2 C3 H3 126.2 . . ? C4 C3 H3 126.2 . . ? N1 C4 C5 125.1(5) . . ? N1 C4 C3 109.5(5) . . ? C5 C4 C3 125.4(5) . . ? C6 C5 C4 126.2(5) . . ? C6 C5 C31 116.4(5) . . ? C4 C5 C31 117.4(5) . . ? N2 C6 C5 125.4(5) . . ? N2 C6 C7 110.0(4) . . ? C5 C6 C7 124.6(5) . . ? C8 C7 C6 106.8(5) . . ? C8 C7 H7 126.6 . . ? C6 C7 H7 126.6 . . ? C7 C8 C9 107.4(5) . . ? C7 C8 H8 126.3 . . ? C9 C8 H8 126.3 . . ? N2 C9 C10 127.3(5) . . ? N2 C9 C8 110.3(4) . . ? C10 C9 C8 122.3(5) . . ? C11 C10 C9 126.5(5) . . ? C11 C10 C37 118.6(5) . . ? C9 C10 C37 114.9(4) . . ? N3 C11 C10 121.3(5) . . ? N3 C11 C12 110.6(4) . . ? C10 C11 C12 127.9(5) . . ? C13 C12 C11 106.9(5) . . ? C13 C12 H12 126.5 . . ? C11 C12 H12 126.5 . . ? C12 C13 C14 105.3(4) . . ? C12 C13 H13 127.3 . . ? C14 C13 H13 127.3 . . ? N3 C14 C15 121.3(4) . . ? N3 C14 C13 111.4(4) . . ? C15 C14 C13 127.0(5) . . ? C14 C15 C16 126.1(5) . . ? C14 C15 C43 117.7(4) . . ? C16 C15 C43 116.1(4) . . ? N4 C16 C15 127.2(5) . . ? N4 C16 C17 109.5(4) . . ? C15 C16 C17 123.2(5) . . ? C18 C17 C16 106.9(5) . . ? C18 C17 H17 126.5 . . ? C16 C17 H17 126.5 . . ? C17 C18 C19 107.3(5) . . ? C17 C18 H18 126.4 . . ? C19 C18 H18 126.4 . . ? N4 C19 C20 125.4(5) . . ? N4 C19 C18 109.8(4) . . ? C20 C19 C18 124.8(5) . . ? C21 C20 C19 126.0(5) . . ? C21 C20 C49 116.3(4) . . ? C19 C20 C49 117.7(4) . . ? N5 C21 C20 125.9(5) . . ? N5 C21 C22 109.4(4) . . ? C20 C21 C22 124.7(5) . . ? C23 C22 C21 107.1(5) . . ? C23 C22 H22 126.5 . . ? C21 C22 H22 126.5 . . ? C22 C23 C24 107.2(5) . . ? C22 C23 H23 126.4 . . ? C24 C23 H23 126.4 . . ? N5 C24 C25 127.0(5) . . ? N5 C24 C23 109.9(4) . . ? C25 C24 C23 122.7(5) . . ? C26 C25 C24 126.0(5) . . ? C26 C25 C55 117.8(4) . . ? C24 C25 C55 116.0(4) . . ? N6 C26 C25 120.2(4) . . ? N6 C26 C27 110.5(4) . . ? C25 C26 C27 129.0(5) . . ? C28 C27 C26 106.3(4) . . ? C28 C27 H27 126.9 . . ? C26 C27 H27 126.9 . . ? C27 C28 C29 106.1(4) . . ? C27 C28 H28 127.0 . . ? C29 C28 H28 127.0 . . ? N6 C29 C30 120.3(4) . . ? N6 C29 C28 111.6(4) . . ? C30 C29 C28 127.7(5) . . ? C1 C30 C29 127.2(5) . . ? C1 C30 C61 117.8(4) . . ? C29 C30 C61 114.8(4) . . ? C32 C31 C36 115.9(6) . . ? C32 C31 C5 124.0(6) . . ? C36 C31 C5 120.0(6) . . ? F1 C32 C31 119.0(5) . . ? F1 C32 C33 118.1(7) . . ? C31 C32 C33 122.9(7) . . ? F2 C33 C34 120.8(7) . . ? F2 C33 C32 119.9(9) . . ? C34 C33 C32 119.2(7) . . ? F3 C34 C35 120.5(9) . . ? F3 C34 C33 119.4(9) . . ? C35 C34 C33 120.0(6) . . ? C34 C35 F4 120.5(7) . . ? C34 C35 C36 120.2(8) . . ? F4 C35 C36 119.3(8) . . ? F5 C36 C31 120.5(6) . . ? F5 C36 C35 117.8(7) . . ? C31 C36 C35 121.7(8) . . ? C38 C37 C42 116.8(5) . . ? C38 C37 C10 122.8(5) . . ? C42 C37 C10 120.4(5) . . ? F6 C38 C39 117.5(5) . . ? F6 C38 C37 121.2(5) . . ? C39 C38 C37 121.3(5) . . ? F7 C39 C40 120.1(5) . . ? F7 C39 C38 119.5(5) . . ? C40 C39 C38 120.4(5) . . ? F8 C40 C41 120.2(5) . . ? F8 C40 C39 120.4(5) . . ? C41 C40 C39 119.4(5) . . ? F9 C41 C40 119.9(5) . . ? F9 C41 C42 120.0(5) . . ? C40 C41 C42 120.1(5) . . ? F10 C42 C41 117.9(5) . . ? F10 C42 C37 120.1(5) . . ? C41 C42 C37 121.9(5) . . ? C44 C43 C48 116.4(5) . . ? C44 C43 C15 122.5(5) . . ? C48 C43 C15 121.1(5) . . ? F11 C44 C43 119.8(5) . . ? F11 C44 C45 119.0(5) . . ? C43 C44 C45 121.2(6) . . ? F12 C45 C46 120.8(5) . . ? F12 C45 C44 119.0(6) . . ? C46 C45 C44 120.2(6) . . ? F13 C46 C45 120.0(6) . . ? F13 C46 C47 119.8(6) . . ? C45 C46 C47 120.1(5) . . ? F14 C47 C48 120.1(6) . . ? F14 C47 C46 120.7(5) . . ? C48 C47 C46 119.2(6) . . ? F15 C48 C47 117.7(5) . . ? F15 C48 C43 119.4(5) . . ? C47 C48 C43 122.9(6) . . ? C54 C49 C50 115.7(5) . . ? C54 C49 C20 121.8(5) . . ? C50 C49 C20 122.4(5) . . ? F16 C50 C51 118.8(5) . . ? F16 C50 C49 120.0(5) . . ? C51 C50 C49 121.2(6) . . ? F17 C51 C52 120.0(5) . . ? F17 C51 C50 119.1(6) . . ? C52 C51 C50 121.0(6) . . ? F18 C52 C51 120.2(6) . . ? F18 C52 C53 119.6(6) . . ? C51 C52 C53 120.1(5) . . ? F19 C53 C54 121.3(6) . . ? F19 C53 C52 121.4(5) . . ? C54 C53 C52 117.3(6) . . ? F20 C54 C49 119.0(4) . . ? F20 C54 C53 116.3(5) . . ? C49 C54 C53 124.6(6) . . ? C60 C55 C56 116.0(5) . . ? C60 C55 C25 121.2(5) . . ? C56 C55 C25 122.8(5) . . ? F21 C56 C57 117.4(6) . . ? F21 C56 C55 120.2(5) . . ? C57 C56 C55 122.4(7) . . ? C58 C57 F22 119.8(6) . . ? C58 C57 C56 120.1(7) . . ? F22 C57 C56 120.1(8) . . ? F23 C58 C57 120.3(8) . . ? F23 C58 C59 119.0(8) . . ? C57 C58 C59 120.6(6) . . ? F24 C59 C58 122.0(6) . . ? F24 C59 C60 119.6(8) . . ? C58 C59 C60 118.5(7) . . ? F25 C60 C55 119.5(5) . . ? F25 C60 C59 118.1(6) . . ? C55 C60 C59 122.3(6) . . ? C66 C61 C62 116.2(5) . . ? C66 C61 C30 123.6(5) . . ? C62 C61 C30 120.1(5) . . ? F26 C62 C63 118.6(5) . . ? F26 C62 C61 119.7(5) . . ? C63 C62 C61 121.7(5) . . ? F27 C63 C64 119.9(5) . . ? F27 C63 C62 119.8(5) . . ? C64 C63 C62 120.3(5) . . ? F28 C64 C63 120.5(5) . . ? F28 C64 C65 120.4(5) . . ? C63 C64 C65 119.1(5) . . ? F29 C65 C66 121.0(5) . . ? F29 C65 C64 118.9(5) . . ? C66 C65 C64 120.1(5) . . ? F30 C66 C65 117.5(4) . . ? F30 C66 C61 120.0(4) . . ? C65 C66 C61 122.4(5) . . ? O1 C1L Rh1 174.6(4) . . ? O2 C2L Rh1 174.3(5) . . ? O3 C3L Rh2 175.2(5) . . ? O4 C4L Rh2 175.8(5) . . ? C6T C1T C2T 117.1(6) . . ? C6T C1T C7T 121.7(6) . . ? C2T C1T C7T 121.2(6) . . ? C3T C2T C1T 121.0(6) . . ? C3T C2T H2T 119.5 . . ? C1T C2T H2T 119.5 . . ? C2T C3T C4T 120.3(6) . . ? C2T C3T H3T 119.8 . . ? C4T C3T H3T 119.8 . . ? C5T C4T C3T 118.9(6) . . ? C5T C4T H4T 120.5 . . ? C3T C4T H4T 120.5 . . ? C4T C5T C6T 120.1(6) . . ? C4T C5T H5T 120.0 . . ? C6T C5T H5T 120.0 . . ? C1T C6T C5T 122.6(6) . . ? C1T C6T H6T 118.7 . . ? C5T C6T H6T 118.7 . . ? C1T C7T H7T1 109.5 . . ? C1T C7T H7T2 109.5 . . ? H7T1 C7T H7T2 109.5 . . ? C1T C7T H7T3 109.5 . . ? H7T1 C7T H7T3 109.5 . . ? H7T2 C7T H7T3 109.5 . . ? C9T C8T C13T 118.4(5) . . ? C9T C8T C14T 121.4(6) . . ? C13T C8T C14T 120.2(5) . . ? C8T C9T C10T 120.0(6) . . ? C8T C9T H9T 120.0 . . ? C10T C9T H9T 120.0 . . ? C11T C10T C9T 120.4(6) . . ? C11T C10T H10T 119.8 . . ? C9T C10T H10T 119.8 . . ? C10T C11T C12T 119.4(6) . . ? C10T C11T H11T 120.3 . . ? C12T C11T H11T 120.3 . . ? C13T C12T C11T 120.3(6) . . ? C13T C12T H12T 119.8 . . ? C11T C12T H12T 119.8 . . ? C12T C13T C8T 121.6(6) . . ? C12T C13T H13T 119.2 . . ? C8T C13T H13T 119.2 . . ? C8T C14T H14A 109.5 . . ? C8T C14T H14B 109.5 . . ? H14A C14T H14B 109.5 . . ? C8T C14T H14C 109.5 . . ? H14A C14T H14C 109.5 . . ? H14B C14T H14C 109.5 . . ? C4 N1 C1 106.3(4) . . ? C4 N1 Rh1 119.9(4) . . ? C1 N1 Rh1 129.7(3) . . ? C9 N2 C6 105.5(4) . . ? C9 N2 Rh1 128.4(3) . . ? C6 N2 Rh1 120.2(3) . . ? C11 N3 C14 105.7(4) . . ? C16 N4 C19 106.4(4) . . ? C16 N4 Rh2 128.1(3) . . ? C19 N4 Rh2 120.6(3) . . ? C24 N5 C21 106.3(4) . . ? C24 N5 Rh2 129.0(3) . . ? C21 N5 Rh2 120.7(3) . . ? C29 N6 C26 105.5(4) . . ? C1L Rh1 C2L 84.9(2) . . ? C1L Rh1 N2 171.9(2) . . ? C2L Rh1 N2 93.0(2) . . ? C1L Rh1 N1 93.59(19) . . ? C2L Rh1 N1 173.0(2) . . ? N2 Rh1 N1 87.61(17) . . ? C3L Rh2 C4L 84.5(2) . . ? C3L Rh2 N5 173.0(2) . . ? C4L Rh2 N5 93.75(19) . . ? C3L Rh2 N4 93.43(19) . . ? C4L Rh2 N4 174.8(2) . . ? N5 Rh2 N4 87.70(16) . . ? C2O C1O H1O1 109.5 . . ? C2O C1O H1O2 109.5 . . ? H1O1 C1O H1O2 109.5 . . ? C2O C1O H1O3 109.5 . . ? H1O1 C1O H1O3 109.5 . . ? H1O2 C1O H1O3 109.5 . . ? C1O C2O C3O 102.2(12) . . ? C1O C2O H2O1 111.3 . . ? C3O C2O H2O1 111.3 . . ? C1O C2O H2O2 111.3 . . ? C3O C2O H2O2 111.3 . . ? H2O1 C2O H2O2 109.2 . . ? C4O C3O C2O 106.9(10) . . ? C4O C3O H3O1 110.3 . . ? C2O C3O H3O1 110.3 . . ? C4O C3O H3O2 110.3 . . ? C2O C3O H3O2 110.3 . . ? H3O1 C3O H3O2 108.6 . . ? C5O C4O C3O 115.1(10) . . ? C5O C4O H4O1 108.5 . . ? C3O C4O H4O1 108.5 . . ? C5O C4O H4O2 108.5 . . ? C3O C4O H4O2 108.5 . . ? H4O1 C4O H4O2 107.5 . . ? C4O C5O C6O 110.7(10) . . ? C4O C5O H5O1 109.5 . . ? C6O C5O H5O1 109.5 . . ? C4O C5O H5O2 109.5 . . ? C6O C5O H5O2 109.5 . . ? H5O1 C5O H5O2 108.1 . . ? C7O C6O C5O 110.2(8) . . ? C7O C6O H6O1 109.6 . . ? C5O C6O H6O1 109.6 . . ? C7O C6O H6O2 109.6 . . ? C5O C6O H6O2 109.6 . . ? H6O1 C6O H6O2 108.1 . . ? C6O C7O C8O 115.0(9) . . ? C6O C7O H7O1 108.5 . . ? C8O C7O H7O1 108.5 . . ? C6O C7O H7O2 108.5 . . ? C8O C7O H7O2 108.5 . . ? H7O1 C7O H7O2 107.5 . . ? C7O C8O H8O1 109.5 . . ? C7O C8O H8O2 109.5 . . ? H8O1 C8O H8O2 109.5 . . ? C7O C8O H8O3 109.5 . . ? H8O1 C8O H8O3 109.5 . . ? H8O2 C8O H8O3 109.5 . . ? C16T C15T C17T 119.4(7) . 2_566 ? C16T C15T C18T 118.9(8) . . ? C17T C15T C18T 121.7(9) 2_566 . ? C17T C16T C15T 120.4(7) . . ? C17T C16T H16T 119.8 . . ? C15T C16T H16T 119.8 . . ? C16T C17T C15T 120.3(8) . 2_566 ? C16T C17T H17T 119.9 . . ? C15T C17T H17T 119.9 2_566 . ? C15T C18T H18A 109.5 . . ? C15T C18T H18B 109.5 . . ? H18A C18T H18B 109.5 . . ? C15T C18T H18C 109.5 . . ? H18A C18T H18C 109.5 . . ? H18B C18T H18C 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 N1 C1 C2 C3 2.2(6) . . . . ? C30 C1 C2 C3 -175.2(5) . . . . ? C1 C2 C3 C4 -0.9(6) . . . . ? C2 C3 C4 N1 -0.6(6) . . . . ? C2 C3 C4 C5 178.0(5) . . . . ? N1 C4 C5 C6 6.2(9) . . . . ? C3 C4 C5 C6 -172.3(6) . . . . ? N1 C4 C5 C31 -173.4(5) . . . . ? C3 C4 C5 C31 8.2(9) . . . . ? C4 C5 C6 N2 -6.7(9) . . . . ? C31 C5 C6 N2 172.8(5) . . . . ? C4 C5 C6 C7 175.0(6) . . . . ? C31 C5 C6 C7 -5.5(8) . . . . ? N2 C6 C7 C8 -1.1(6) . . . . ? C5 C6 C7 C8 177.4(5) . . . . ? C6 C7 C8 C9 1.6(6) . . . . ? C7 C8 C9 N2 -1.6(6) . . . . ? C7 C8 C9 C10 177.1(5) . . . . ? N2 C9 C10 C11 29.8(9) . . . . ? C8 C9 C10 C11 -148.6(5) . . . . ? N2 C9 C10 C37 -151.6(5) . . . . ? C8 C9 C10 C37 30.0(7) . . . . ? C9 C10 C11 N3 -175.0(5) . . . . ? C37 C10 C11 N3 6.5(7) . . . . ? C9 C10 C11 C12 9.7(9) . . . . ? C37 C10 C11 C12 -168.9(5) . . . . ? N3 C11 C12 C13 1.6(6) . . . . ? C10 C11 C12 C13 177.4(5) . . . . ? C11 C12 C13 C14 -1.3(5) . . . . ? C12 C13 C14 N3 0.7(6) . . . . ? C12 C13 C14 C15 -173.5(5) . . . . ? N3 C14 C15 C16 170.1(5) . . . . ? C13 C14 C15 C16 -16.2(9) . . . . ? N3 C14 C15 C43 -13.7(8) . . . . ? C13 C14 C15 C43 160.1(5) . . . . ? C14 C15 C16 N4 -26.3(9) . . . . ? C43 C15 C16 N4 157.4(5) . . . . ? C14 C15 C16 C17 149.8(6) . . . . ? C43 C15 C16 C17 -26.5(8) . . . . ? N4 C16 C17 C18 2.4(6) . . . . ? C15 C16 C17 C18 -174.3(5) . . . . ? C16 C17 C18 C19 -1.3(6) . . . . ? C17 C18 C19 N4 -0.1(6) . . . . ? C17 C18 C19 C20 178.7(5) . . . . ? N4 C19 C20 C21 2.0(9) . . . . ? C18 C19 C20 C21 -176.7(5) . . . . ? N4 C19 C20 C49 179.6(5) . . . . ? C18 C19 C20 C49 0.9(8) . . . . ? C19 C20 C21 N5 -4.0(9) . . . . ? C49 C20 C21 N5 178.4(5) . . . . ? C19 C20 C21 C22 175.2(5) . . . . ? C49 C20 C21 C22 -2.4(8) . . . . ? N5 C21 C22 C23 -1.3(6) . . . . ? C20 C21 C22 C23 179.3(5) . . . . ? C21 C22 C23 C24 2.7(6) . . . . ? C22 C23 C24 N5 -3.2(6) . . . . ? C22 C23 C24 C25 170.2(5) . . . . ? N5 C24 C25 C26 27.5(8) . . . . ? C23 C24 C25 C26 -144.7(5) . . . . ? N5 C24 C25 C55 -157.9(5) . . . . ? C23 C24 C25 C55 29.9(7) . . . . ? C24 C25 C26 N6 -179.4(5) . . . . ? C55 C25 C26 N6 6.1(7) . . . . ? C24 C25 C26 C27 6.8(9) . . . . ? C55 C25 C26 C27 -167.7(5) . . . . ? N6 C26 C27 C28 1.0(6) . . . . ? C25 C26 C27 C28 175.3(5) . . . . ? C26 C27 C28 C29 -0.9(5) . . . . ? C27 C28 C29 N6 0.6(6) . . . . ? C27 C28 C29 C30 -171.8(5) . . . . ? N1 C1 C30 C29 -17.4(8) . . . . ? C2 C1 C30 C29 159.5(5) . . . . ? N1 C1 C30 C61 168.3(5) . . . . ? C2 C1 C30 C61 -14.9(8) . . . . ? N6 C29 C30 C1 166.4(5) . . . . ? C28 C29 C30 C1 -21.9(8) . . . . ? N6 C29 C30 C61 -19.2(7) . . . . ? C28 C29 C30 C61 152.6(5) . . . . ? C6 C5 C31 C32 81.2(7) . . . . ? C4 C5 C31 C32 -99.3(7) . . . . ? C6 C5 C31 C36 -94.3(7) . . . . ? C4 C5 C31 C36 85.3(7) . . . . ? C36 C31 C32 F1 -179.6(5) . . . . ? C5 C31 C32 F1 4.8(9) . . . . ? C36 C31 C32 C33 1.3(9) . . . . ? C5 C31 C32 C33 -174.2(6) . . . . ? F1 C32 C33 F2 1.7(9) . . . . ? C31 C32 C33 F2 -179.2(6) . . . . ? F1 C32 C33 C34 179.1(6) . . . . ? C31 C32 C33 C34 -1.9(10) . . . . ? F2 C33 C34 F3 -0.2(10) . . . . ? C32 C33 C34 F3 -177.5(6) . . . . ? F2 C33 C34 C35 179.3(6) . . . . ? C32 C33 C34 C35 2.0(10) . . . . ? F3 C34 C35 F4 -2.3(10) . . . . ? C33 C34 C35 F4 178.3(6) . . . . ? F3 C34 C35 C36 177.8(6) . . . . ? C33 C34 C35 C36 -1.6(10) . . . . ? C32 C31 C36 F5 -179.9(5) . . . . ? C5 C31 C36 F5 -4.1(9) . . . . ? C32 C31 C36 C35 -0.9(9) . . . . ? C5 C31 C36 C35 174.8(5) . . . . ? C34 C35 C36 F5 -179.9(6) . . . . ? F4 C35 C36 F5 0.2(9) . . . . ? C34 C35 C36 C31 1.1(10) . . . . ? F4 C35 C36 C31 -178.8(5) . . . . ? C11 C10 C37 C38 53.7(7) . . . . ? C9 C10 C37 C38 -125.0(6) . . . . ? C11 C10 C37 C42 -124.1(6) . . . . ? C9 C10 C37 C42 57.2(7) . . . . ? C42 C37 C38 F6 -177.8(5) . . . . ? C10 C37 C38 F6 4.4(8) . . . . ? C42 C37 C38 C39 0.8(8) . . . . ? C10 C37 C38 C39 -177.1(5) . . . . ? F6 C38 C39 F7 -2.8(8) . . . . ? C37 C38 C39 F7 178.6(5) . . . . ? F6 C38 C39 C40 177.7(5) . . . . ? C37 C38 C39 C40 -1.0(9) . . . . ? F7 C39 C40 F8 1.2(9) . . . . ? C38 C39 C40 F8 -179.2(5) . . . . ? F7 C39 C40 C41 -179.5(5) . . . . ? C38 C39 C40 C41 0.0(9) . . . . ? F8 C40 C41 F9 -1.7(9) . . . . ? C39 C40 C41 F9 179.1(5) . . . . ? F8 C40 C41 C42 -179.7(5) . . . . ? C39 C40 C41 C42 1.0(9) . . . . ? F9 C41 C42 F10 0.3(8) . . . . ? C40 C41 C42 F10 178.4(5) . . . . ? F9 C41 C42 C37 -179.3(5) . . . . ? C40 C41 C42 C37 -1.2(9) . . . . ? C38 C37 C42 F10 -179.3(5) . . . . ? C10 C37 C42 F10 -1.4(8) . . . . ? C38 C37 C42 C41 0.3(8) . . . . ? C10 C37 C42 C41 178.2(5) . . . . ? C14 C15 C43 C44 -58.3(7) . . . . ? C16 C15 C43 C44 118.3(6) . . . . ? C14 C15 C43 C48 122.6(6) . . . . ? C16 C15 C43 C48 -60.8(7) . . . . ? C48 C43 C44 F11 175.9(5) . . . . ? C15 C43 C44 F11 -3.2(8) . . . . ? C48 C43 C44 C45 -1.3(8) . . . . ? C15 C43 C44 C45 179.7(5) . . . . ? F11 C44 C45 F12 1.4(8) . . . . ? C43 C44 C45 F12 178.6(5) . . . . ? F11 C44 C45 C46 -176.8(5) . . . . ? C43 C44 C45 C46 0.4(9) . . . . ? F12 C45 C46 F13 2.8(9) . . . . ? C44 C45 C46 F13 -179.0(5) . . . . ? F12 C45 C46 C47 -178.4(6) . . . . ? C44 C45 C46 C47 -0.2(9) . . . . ? F13 C46 C47 F14 1.3(9) . . . . ? C45 C46 C47 F14 -177.6(6) . . . . ? F13 C46 C47 C48 179.7(5) . . . . ? C45 C46 C47 C48 0.9(9) . . . . ? F14 C47 C48 F15 -1.0(8) . . . . ? C46 C47 C48 F15 -179.5(5) . . . . ? F14 C47 C48 C43 176.6(5) . . . . ? C46 C47 C48 C43 -1.8(9) . . . . ? C44 C43 C48 F15 179.6(5) . . . . ? C15 C43 C48 F15 -1.3(8) . . . . ? C44 C43 C48 C47 2.0(8) . . . . ? C15 C43 C48 C47 -178.9(5) . . . . ? C21 C20 C49 C54 -78.3(6) . . . . ? C19 C20 C49 C54 103.9(6) . . . . ? C21 C20 C49 C50 99.5(6) . . . . ? C19 C20 C49 C50 -78.4(7) . . . . ? C54 C49 C50 F16 -178.5(5) . . . . ? C20 C49 C50 F16 3.6(8) . . . . ? C54 C49 C50 C51 0.2(8) . . . . ? C20 C49 C50 C51 -177.7(5) . . . . ? F16 C50 C51 F17 -1.7(8) . . . . ? C49 C50 C51 F17 179.6(5) . . . . ? F16 C50 C51 C52 179.8(5) . . . . ? C49 C50 C51 C52 1.1(9) . . . . ? F17 C51 C52 F18 0.3(8) . . . . ? C50 C51 C52 F18 178.8(5) . . . . ? F17 C51 C52 C53 179.2(5) . . . . ? C50 C51 C52 C53 -2.3(9) . . . . ? F18 C52 C53 F19 -1.4(8) . . . . ? C51 C52 C53 F19 179.7(5) . . . . ? F18 C52 C53 C54 -179.0(5) . . . . ? C51 C52 C53 C54 2.1(8) . . . . ? C50 C49 C54 F20 -178.3(4) . . . . ? C20 C49 C54 F20 -0.4(7) . . . . ? C50 C49 C54 C53 -0.3(8) . . . . ? C20 C49 C54 C53 177.6(5) . . . . ? F19 C53 C54 F20 -0.4(7) . . . . ? C52 C53 C54 F20 177.2(5) . . . . ? F19 C53 C54 C49 -178.4(5) . . . . ? C52 C53 C54 C49 -0.8(8) . . . . ? C26 C25 C55 C60 -122.1(6) . . . . ? C24 C25 C55 C60 62.8(7) . . . . ? C26 C25 C55 C56 57.3(7) . . . . ? C24 C25 C55 C56 -117.8(6) . . . . ? C60 C55 C56 F21 -178.3(5) . . . . ? C25 C55 C56 F21 2.2(8) . . . . ? C60 C55 C56 C57 -0.3(8) . . . . ? C25 C55 C56 C57 -179.7(5) . . . . ? F21 C56 C57 C58 177.3(6) . . . . ? C55 C56 C57 C58 -0.9(10) . . . . ? F21 C56 C57 F22 -2.3(9) . . . . ? C55 C56 C57 F22 179.5(5) . . . . ? F22 C57 C58 F23 -0.5(10) . . . . ? C56 C57 C58 F23 179.9(6) . . . . ? F22 C57 C58 C59 -178.5(6) . . . . ? C56 C57 C58 C59 1.9(11) . . . . ? F23 C58 C59 F24 -0.8(10) . . . . ? C57 C58 C59 F24 177.3(6) . . . . ? F23 C58 C59 C60 -179.8(6) . . . . ? C57 C58 C59 C60 -1.7(10) . . . . ? C56 C55 C60 F25 -179.0(5) . . . . ? C25 C55 C60 F25 0.5(8) . . . . ? C56 C55 C60 C59 0.4(8) . . . . ? C25 C55 C60 C59 179.9(5) . . . . ? F24 C59 C60 F25 0.9(9) . . . . ? C58 C59 C60 F25 179.9(6) . . . . ? F24 C59 C60 C55 -178.4(5) . . . . ? C58 C59 C60 C55 0.6(9) . . . . ? C1 C30 C61 C66 -63.4(7) . . . . ? C29 C30 C61 C66 121.6(5) . . . . ? C1 C30 C61 C62 119.2(5) . . . . ? C29 C30 C61 C62 -55.8(6) . . . . ? C66 C61 C62 F26 175.8(4) . . . . ? C30 C61 C62 F26 -6.6(7) . . . . ? C66 C61 C62 C63 -3.2(8) . . . . ? C30 C61 C62 C63 174.4(5) . . . . ? F26 C62 C63 F27 2.0(8) . . . . ? C61 C62 C63 F27 -179.0(5) . . . . ? F26 C62 C63 C64 -177.2(5) . . . . ? C61 C62 C63 C64 1.8(8) . . . . ? F27 C63 C64 F28 2.1(8) . . . . ? C62 C63 C64 F28 -178.7(5) . . . . ? F27 C63 C64 C65 -178.1(5) . . . . ? C62 C63 C64 C65 1.1(8) . . . . ? F28 C64 C65 F29 -1.4(8) . . . . ? C63 C64 C65 F29 178.8(5) . . . . ? F28 C64 C65 C66 177.4(5) . . . . ? C63 C64 C65 C66 -2.4(8) . . . . ? F29 C65 C66 F30 0.7(7) . . . . ? C64 C65 C66 F30 -178.1(5) . . . . ? F29 C65 C66 C61 179.7(5) . . . . ? C64 C65 C66 C61 0.9(8) . . . . ? C62 C61 C66 F30 -179.2(4) . . . . ? C30 C61 C66 F30 3.3(7) . . . . ? C62 C61 C66 C65 1.9(7) . . . . ? C30 C61 C66 C65 -175.7(5) . . . . ? C6T C1T C2T C3T -1.1(9) . . . . ? C7T C1T C2T C3T -178.8(6) . . . . ? C1T C2T C3T C4T 0.9(10) . . . . ? C2T C3T C4T C5T -0.6(10) . . . . ? C3T C4T C5T C6T 0.5(9) . . . . ? C2T C1T C6T C5T 1.0(9) . . . . ? C7T C1T C6T C5T 178.7(6) . . . . ? C4T C5T C6T C1T -0.7(10) . . . . ? C13T C8T C9T C10T -1.3(9) . . . . ? C14T C8T C9T C10T 177.1(6) . . . . ? C8T C9T C10T C11T 0.5(9) . . . . ? C9T C10T C11T C12T 0.7(9) . . . . ? C10T C11T C12T C13T -0.9(10) . . . . ? C11T C12T C13T C8T 0.1(10) . . . . ? C9T C8T C13T C12T 1.0(9) . . . . ? C14T C8T C13T C12T -177.4(6) . . . . ? C5 C4 N1 C1 -176.7(5) . . . . ? C3 C4 N1 C1 2.0(6) . . . . ? C5 C4 N1 Rh1 24.0(7) . . . . ? C3 C4 N1 Rh1 -157.3(4) . . . . ? C30 C1 N1 C4 174.8(5) . . . . ? C2 C1 N1 C4 -2.5(6) . . . . ? C30 C1 N1 Rh1 -28.7(7) . . . . ? C2 C1 N1 Rh1 154.1(4) . . . . ? C10 C9 N2 C6 -177.7(5) . . . . ? C8 C9 N2 C6 0.8(6) . . . . ? C10 C9 N2 Rh1 29.9(8) . . . . ? C8 C9 N2 Rh1 -151.5(4) . . . . ? C5 C6 N2 C9 -178.4(5) . . . . ? C7 C6 N2 C9 0.1(6) . . . . ? C5 C6 N2 Rh1 -23.2(7) . . . . ? C7 C6 N2 Rh1 155.3(4) . . . . ? C10 C11 N3 C14 -177.2(5) . . . . ? C12 C11 N3 C14 -1.1(6) . . . . ? C15 C14 N3 C11 174.9(5) . . . . ? C13 C14 N3 C11 0.3(6) . . . . ? C15 C16 N4 C19 174.1(5) . . . . ? C17 C16 N4 C19 -2.5(6) . . . . ? C15 C16 N4 Rh2 -31.0(8) . . . . ? C17 C16 N4 Rh2 152.4(4) . . . . ? C20 C19 N4 C16 -177.2(5) . . . . ? C18 C19 N4 C16 1.6(6) . . . . ? C20 C19 N4 Rh2 25.6(7) . . . . ? C18 C19 N4 Rh2 -155.6(4) . . . . ? C25 C24 N5 C21 -170.7(5) . . . . ? C23 C24 N5 C21 2.3(6) . . . . ? C25 C24 N5 Rh2 32.3(7) . . . . ? C23 C24 N5 Rh2 -154.6(4) . . . . ? C20 C21 N5 C24 178.7(5) . . . . ? C22 C21 N5 C24 -0.7(5) . . . . ? C20 C21 N5 Rh2 -22.0(7) . . . . ? C22 C21 N5 Rh2 158.6(3) . . . . ? C30 C29 N6 C26 173.0(4) . . . . ? C28 C29 N6 C26 0.0(5) . . . . ? C25 C26 N6 C29 -175.5(4) . . . . ? C27 C26 N6 C29 -0.6(5) . . . . ? O1 C1L Rh1 C2L 24(5) . . . . ? O1 C1L Rh1 N2 -51(6) . . . . ? O1 C1L Rh1 N1 -149(5) . . . . ? O2 C2L Rh1 C1L -41(5) . . . . ? O2 C2L Rh1 N2 131(5) . . . . ? O2 C2L Rh1 N1 37(6) . . . . ? C9 N2 Rh1 C1L 87.8(14) . . . . ? C6 N2 Rh1 C1L -61.1(15) . . . . ? C9 N2 Rh1 C2L 13.4(5) . . . . ? C6 N2 Rh1 C2L -135.5(4) . . . . ? C9 N2 Rh1 N1 -173.5(4) . . . . ? C6 N2 Rh1 N1 37.6(4) . . . . ? C4 N1 Rh1 C1L 134.1(4) . . . . ? C1 N1 Rh1 C1L -19.8(5) . . . . ? C4 N1 Rh1 C2L 56.9(18) . . . . ? C1 N1 Rh1 C2L -96.9(17) . . . . ? C4 N1 Rh1 N2 -37.9(4) . . . . ? C1 N1 Rh1 N2 168.2(4) . . . . ? O3 C3L Rh2 C4L 34(6) . . . . ? O3 C3L Rh2 N5 -42(7) . . . . ? O3 C3L Rh2 N4 -141(6) . . . . ? O4 C4L Rh2 C3L -15(7) . . . . ? O4 C4L Rh2 N5 158(7) . . . . ? O4 C4L Rh2 N4 52(8) . . . . ? C24 N5 Rh2 C3L 89.5(16) . . . . ? C21 N5 Rh2 C3L -64.6(17) . . . . ? C24 N5 Rh2 C4L 13.9(4) . . . . ? C21 N5 Rh2 C4L -140.2(4) . . . . ? C24 N5 Rh2 N4 -171.1(4) . . . . ? C21 N5 Rh2 N4 34.8(4) . . . . ? C16 N4 Rh2 C3L -15.3(5) . . . . ? C19 N4 Rh2 C3L 136.5(4) . . . . ? C16 N4 Rh2 C4L -82(2) . . . . ? C19 N4 Rh2 C4L 70(2) . . . . ? C16 N4 Rh2 N5 171.6(4) . . . . ? C19 N4 Rh2 N5 -36.6(4) . . . . ? C1O C2O C3O C4O -179.6(8) . . . . ? C2O C3O C4O C5O -179.2(8) . . . . ? C3O C4O C5O C6O 177.7(8) . . . . ? C4O C5O C6O C7O 179.3(7) . . . . ? C5O C6O C7O C8O -179.6(6) . . . . ? C17T C15T C16T C17T 0.9(11) 2_566 . . . ? C18T C15T C16T C17T 178.4(7) . . . . ? C15T C16T C17T C15T -0.9(11) . . . 2_566 ? _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.952 _refine_diff_density_max 2.359 _refine_diff_density_min -0.963 _refine_diff_density_rms 0.127