# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Barbara Messerle' _publ_contact_author_email B.MESSERLE@UNSW.EDU.AU _publ_section_title ; Pyrazolyl-N-Heterocyclic Carbene Complexes of Rhodium as Hydrogenation Catalysts: The influence of Ligand Steric Bulk on Catalyst Activity ; loop_ _publ_author_name 'Barbara Messerle' 'Michael J. Page' 'Jorg Wagler' # Attachment 'mp00101-18b.cif' data_mp00101 _database_code_depnum_ccdc_archive 'CCDC 724356' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C29 H40 N4 Rh, C24 H20 B, C H2 Cl2' _chemical_formula_sum 'C54 H62 B Cl2 N4 Rh' _chemical_formula_weight 951.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' Cl Cl 0.1484 0.1585 '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 -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.4959(2) _cell_length_b 13.5060(2) _cell_length_c 14.0357(2) _cell_angle_alpha 82.8460(10) _cell_angle_beta 70.7310(10) _cell_angle_gamma 86.9420(10) _cell_volume 2396.04(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 51727 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 36.319 _exptl_crystal_description piece _exptl_crystal_colour yellow _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.54 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.319 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 996 _exptl_absorpt_coefficient_mu 0.508 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.709 _exptl_absorpt_correction_T_max 0.901 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 79673 _diffrn_reflns_av_R_equivalents 0.0637 _diffrn_reflns_av_sigmaI/netI 0.0459 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 35.00 _reflns_number_total 21076 _reflns_number_gt 18000 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect, KappaCCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP32 for windows (Farugia)' _computing_publication_material 'Ciftab (Sheldrick, 1997)' _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^)+(0.0332P)^2^+0.9087P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21076 _refine_ls_number_parameters 582 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0490 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0799 _refine_ls_wR_factor_gt 0.0760 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.005 _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 0.897391(6) 0.291392(6) 0.385693(6) 0.01078(2) Uani 1 1 d . . . N1 N 0.81608(7) 0.17369(7) 0.34510(7) 0.01279(16) Uani 1 1 d . . . N2 N 0.71136(7) 0.19328(7) 0.35925(7) 0.01337(16) Uani 1 1 d . . . N3 N 0.71576(7) 0.36924(7) 0.32841(8) 0.01463(16) Uani 1 1 d . . . N4 N 0.84219(8) 0.46259(7) 0.23317(8) 0.01452(16) Uani 1 1 d . . . C1 C 0.90371(9) 0.40425(8) 0.47730(9) 0.01444(18) Uani 1 1 d . . . H1 H 0.8494(13) 0.4525(13) 0.4703(13) 0.021(4) Uiso 1 1 d . . . C2 C 0.99508(9) 0.40676(8) 0.39207(9) 0.01451(18) Uani 1 1 d . . . H2 H 0.9968(13) 0.4574(13) 0.3356(13) 0.022(4) Uiso 1 1 d . . . C3 C 1.10137(9) 0.36670(9) 0.39340(10) 0.0172(2) Uani 1 1 d . . . H3A H 1.1328 0.4140 0.4234 0.021 Uiso 1 1 calc R . . H3B H 1.1477 0.3632 0.3226 0.021 Uiso 1 1 calc R . . C4 C 1.09762(9) 0.26284(9) 0.45349(10) 0.0166(2) Uani 1 1 d . . . H4A H 1.1654 0.2277 0.4254 0.020 Uiso 1 1 calc R . . H4B H 1.0881 0.2707 0.5252 0.020 Uiso 1 1 calc R . . C5 C 1.00950(9) 0.19994(8) 0.44966(9) 0.01413(18) Uani 1 1 d . . . H5 H 1.0326(13) 0.1459(12) 0.4064(13) 0.019(4) Uiso 1 1 d . . . C6 C 0.91027(9) 0.19471(8) 0.51963(9) 0.01465(18) Uani 1 1 d . . . H6 H 0.8688(13) 0.1388(12) 0.5218(12) 0.016(4) Uiso 1 1 d . . . C7 C 0.87001(10) 0.25354(9) 0.60983(9) 0.0176(2) Uani 1 1 d . . . H7A H 0.8980 0.2230 0.6638 0.021 Uiso 1 1 calc R . . H7B H 0.7925 0.2492 0.6370 0.021 Uiso 1 1 calc R . . C8 C 0.90079(10) 0.36393(8) 0.58407(9) 0.0168(2) Uani 1 1 d . . . H8A H 0.8497 0.4036 0.6334 0.020 Uiso 1 1 calc R . . H8B H 0.9708 0.3715 0.5905 0.020 Uiso 1 1 calc R . . C9 C 0.83829(8) 0.09175(8) 0.29538(8) 0.01285(17) Uani 1 1 d . . . C10 C 0.74831(9) 0.06135(9) 0.27752(9) 0.01622(19) Uani 1 1 d . . . H10 H 0.7433 0.0059 0.2439 0.019 Uiso 1 1 calc R . . C11 C 0.66913(9) 0.12762(9) 0.31832(9) 0.01530(19) Uani 1 1 d . . . C12 C 0.66497(8) 0.28469(8) 0.39946(9) 0.01483(19) Uani 1 1 d . . . H12A H 0.6742 0.2879 0.4661 0.018 Uiso 1 1 calc R . . H12B H 0.5888 0.2865 0.4093 0.018 Uiso 1 1 calc R . . C13 C 0.67406(9) 0.43324(9) 0.26566(10) 0.0182(2) Uani 1 1 d . . . H13 H 0.6039 0.4351 0.2648 0.022 Uiso 1 1 calc R . . C14 C 0.75351(10) 0.49218(9) 0.20615(10) 0.0183(2) Uani 1 1 d . . . H14 H 0.7498 0.5443 0.1552 0.022 Uiso 1 1 calc R . . C15 C 0.81970(9) 0.38527(8) 0.30864(9) 0.01352(18) Uani 1 1 d . . . C16 C 0.94390(9) 0.03892(8) 0.26856(9) 0.01372(18) Uani 1 1 d . . . C17 C 1.03276(9) 0.11407(8) 0.21753(9) 0.01563(19) Uani 1 1 d . . . H17A H 1.0301 0.1407 0.1502 0.023 Uiso 1 1 d R . . H17B H 1.1006 0.0806 0.2105 0.023 Uiso 1 1 d R . . H17C H 1.0242 0.1689 0.2593 0.023 Uiso 1 1 d R . . C18 C 0.94973(10) -0.03626(9) 0.19314(10) 0.0201(2) Uani 1 1 d . . . H18A H 0.8941 -0.0855 0.2240 0.030 Uiso 1 1 d R . . H18B H 1.0182 -0.0704 0.1762 0.030 Uiso 1 1 d R . . H18C H 0.9406 -0.0009 0.1312 0.030 Uiso 1 1 d R . . C19 C 0.95499(10) -0.02095(9) 0.36546(10) 0.0184(2) Uani 1 1 d . . . H19A H 0.9420 0.0233 0.4187 0.028 Uiso 1 1 d R . . H19B H 1.0261 -0.0493 0.3507 0.028 Uiso 1 1 d R . . H19C H 0.9039 -0.0750 0.3886 0.028 Uiso 1 1 d R . . C20 C 0.55722(10) 0.13162(11) 0.32271(11) 0.0244(3) Uani 1 1 d . . . H20A H 0.5117 0.1254 0.3938 0.037 Uiso 1 1 d R . . H20B H 0.5437 0.0767 0.2893 0.037 Uiso 1 1 d R . . H20C H 0.5426 0.1954 0.2879 0.037 Uiso 1 1 d R . . C21 C 0.94195(9) 0.51194(8) 0.18765(9) 0.01493(19) Uani 1 1 d . . . C22 C 0.95163(9) 0.60625(8) 0.21535(9) 0.01630(19) Uani 1 1 d . . . C23 C 0.86495(10) 0.65226(9) 0.29652(10) 0.0197(2) Uani 1 1 d . . . H23A H 0.7981 0.6469 0.2843 0.030 Uiso 1 1 d R . . H23B H 0.8800 0.7228 0.2948 0.030 Uiso 1 1 d R . . H23C H 0.8603 0.6171 0.3632 0.030 Uiso 1 1 d R . . C24 C 1.04832(10) 0.65327(9) 0.17129(10) 0.0205(2) Uani 1 1 d . . . H24 H 1.0558 0.7182 0.1872 0.025 Uiso 1 1 calc R . . C25 C 1.13421(10) 0.60807(10) 0.10483(10) 0.0228(2) Uani 1 1 d . . . C26 C 1.23891(12) 0.66013(13) 0.06032(14) 0.0357(3) Uani 1 1 d . . . H26A H 1.2813 0.6419 0.1048 0.053 Uiso 1 1 d R . . H26B H 1.2272 0.7326 0.0544 0.053 Uiso 1 1 d R . . H26C H 1.2759 0.6396 -0.0071 0.053 Uiso 1 1 d R . . C27 C 1.12176(10) 0.51344(10) 0.08118(10) 0.0218(2) Uani 1 1 d . . . H27 H 1.1803 0.4813 0.0372 0.026 Uiso 1 1 calc R . . C28 C 1.02582(10) 0.46426(9) 0.12008(9) 0.0173(2) Uani 1 1 d . . . C29 C 1.01533(11) 0.36326(9) 0.08964(10) 0.0228(2) Uani 1 1 d . . . H29A H 0.9719 0.3207 0.1489 0.034 Uiso 1 1 d R . . H29B H 1.0850 0.3325 0.0637 0.034 Uiso 1 1 d R . . H29C H 0.9823 0.3709 0.0366 0.034 Uiso 1 1 d R . . B1 B 0.52758(10) 0.77455(9) 0.26272(10) 0.0131(2) Uani 1 1 d . . . C30 C 0.62060(8) 0.84042(8) 0.17381(8) 0.01343(18) Uani 1 1 d . . . C31 C 0.60567(9) 0.93666(8) 0.12919(9) 0.01625(19) Uani 1 1 d . . . H31 H 0.5376 0.9664 0.1502 0.020 Uiso 1 1 calc R . . C32 C 0.68699(10) 0.99039(9) 0.05512(10) 0.0202(2) Uani 1 1 d . . . H32 H 0.6735 1.0553 0.0270 0.024 Uiso 1 1 calc R . . C33 C 0.78744(10) 0.94929(10) 0.02252(10) 0.0218(2) Uani 1 1 d . . . H33 H 0.8429 0.9856 -0.0277 0.026 Uiso 1 1 calc R . . C34 C 0.80549(10) 0.85409(10) 0.06472(10) 0.0208(2) Uani 1 1 d . . . H34 H 0.8737 0.8248 0.0430 0.025 Uiso 1 1 calc R . . C35 C 0.72387(9) 0.80171(9) 0.13872(9) 0.0177(2) Uani 1 1 d . . . H35 H 0.7383 0.7371 0.1668 0.021 Uiso 1 1 calc R . . C36 C 0.42399(8) 0.84812(8) 0.29690(9) 0.01421(18) Uani 1 1 d . . . C37 C 0.36513(9) 0.87315(9) 0.23090(10) 0.0180(2) Uani 1 1 d . . . H37 H 0.3802 0.8393 0.1722 0.022 Uiso 1 1 calc R . . C38 C 0.28563(10) 0.94566(9) 0.24825(11) 0.0222(2) Uani 1 1 d . . . H38 H 0.2486 0.9612 0.2012 0.027 Uiso 1 1 calc R . . C39 C 0.26043(10) 0.99527(9) 0.33460(12) 0.0245(3) Uani 1 1 d . . . H39 H 0.2073 1.0457 0.3462 0.029 Uiso 1 1 calc R . . C40 C 0.31384(10) 0.97011(9) 0.40323(11) 0.0223(2) Uani 1 1 d . . . H40 H 0.2960 1.0020 0.4634 0.027 Uiso 1 1 calc R . . C41 C 0.39417(9) 0.89770(8) 0.38432(9) 0.0172(2) Uani 1 1 d . . . H41 H 0.4297 0.8816 0.4325 0.021 Uiso 1 1 calc R . . C42 C 0.57173(8) 0.73806(8) 0.35842(8) 0.01306(18) Uani 1 1 d . . . C43 C 0.62194(9) 0.80570(9) 0.39564(9) 0.0166(2) Uani 1 1 d . . . H43 H 0.6311 0.8724 0.3637 0.020 Uiso 1 1 calc R . . C44 C 0.65873(10) 0.77910(9) 0.47723(10) 0.0193(2) Uani 1 1 d . . . H44 H 0.6918 0.8274 0.4998 0.023 Uiso 1 1 calc R . . C45 C 0.64724(10) 0.68186(10) 0.52590(10) 0.0197(2) Uani 1 1 d . . . H45 H 0.6713 0.6635 0.5821 0.024 Uiso 1 1 calc R . . C46 C 0.59977(9) 0.61234(9) 0.49044(10) 0.0182(2) Uani 1 1 d . . . H46 H 0.5920 0.5455 0.5220 0.022 Uiso 1 1 calc R . . C47 C 0.56339(9) 0.64040(8) 0.40847(9) 0.01531(19) Uani 1 1 d . . . H47 H 0.5316 0.5913 0.3855 0.018 Uiso 1 1 calc R . . C48 C 0.49703(9) 0.67561(8) 0.22152(9) 0.01493(19) Uani 1 1 d . . . C49 C 0.40617(10) 0.62166(9) 0.28020(10) 0.0191(2) Uani 1 1 d . . . H49 H 0.3614 0.6468 0.3401 0.023 Uiso 1 1 calc R . . C50 C 0.37933(11) 0.53302(10) 0.25395(12) 0.0242(3) Uani 1 1 d . . . H50 H 0.3179 0.4987 0.2962 0.029 Uiso 1 1 calc R . . C51 C 0.44269(12) 0.49479(10) 0.16576(12) 0.0260(3) Uani 1 1 d . . . H51 H 0.4251 0.4343 0.1474 0.031 Uiso 1 1 calc R . . C52 C 0.53157(11) 0.54641(9) 0.10546(11) 0.0229(2) Uani 1 1 d . . . H52 H 0.5750 0.5216 0.0447 0.027 Uiso 1 1 calc R . . C53 C 0.55795(10) 0.63480(9) 0.13316(9) 0.0176(2) Uani 1 1 d . . . H53 H 0.6196 0.6686 0.0904 0.021 Uiso 1 1 calc R . . Cl1A Cl 0.28199(14) 0.25940(10) 0.1539(3) 0.0460(4) Uani 0.864(17) 1 d PD A 1 C54A C 0.38386(7) 0.17981(19) 0.0904(3) 0.0313(6) Uani 0.864(17) 1 d PD A 1 H54A H 0.3790 0.1734 0.0226 0.038 Uiso 0.864(17) 1 calc PR A 1 H54B H 0.3749 0.1126 0.1292 0.038 Uiso 0.864(17) 1 calc PR A 1 Cl2A Cl 0.50907(3) 0.22466(3) 0.07572(3) 0.03756(9) Uani 0.864(17) 1 d PD A 1 Cl1B Cl 0.2911(7) 0.2554(7) 0.1773(12) 0.0460(4) Uani 0.136(17) 1 d PD A 2 C54B C 0.3837(4) 0.1725(12) 0.107(2) 0.0313(6) Uani 0.136(17) 1 d PD A 2 H54C H 0.3686 0.1633 0.0438 0.038 Uiso 0.136(17) 1 calc PR A 2 H54D H 0.3807 0.1066 0.1472 0.038 Uiso 0.136(17) 1 calc PR A 2 Cl2B Cl 0.50907(3) 0.22466(3) 0.07572(3) 0.03756(9) Uani 0.136(17) 1 d PD 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 0.01144(4) 0.00869(3) 0.01393(4) -0.00035(2) -0.00679(3) 0.00008(2) N1 0.0111(4) 0.0125(4) 0.0160(4) -0.0015(3) -0.0062(3) 0.0002(3) N2 0.0103(4) 0.0145(4) 0.0163(4) -0.0030(3) -0.0053(3) -0.0001(3) N3 0.0137(4) 0.0145(4) 0.0173(4) -0.0022(3) -0.0076(3) 0.0032(3) N4 0.0169(4) 0.0127(4) 0.0159(4) -0.0005(3) -0.0087(3) 0.0029(3) C1 0.0165(5) 0.0102(4) 0.0184(5) -0.0021(4) -0.0079(4) 0.0002(3) C2 0.0177(5) 0.0108(4) 0.0173(5) 0.0003(4) -0.0091(4) -0.0022(3) C3 0.0148(5) 0.0161(5) 0.0214(5) -0.0002(4) -0.0071(4) -0.0030(4) C4 0.0150(5) 0.0155(5) 0.0224(5) -0.0019(4) -0.0107(4) 0.0004(4) C5 0.0167(5) 0.0109(4) 0.0180(5) -0.0016(4) -0.0103(4) 0.0023(3) C6 0.0184(5) 0.0112(4) 0.0165(5) 0.0019(3) -0.0096(4) -0.0015(4) C7 0.0209(5) 0.0157(5) 0.0146(5) 0.0012(4) -0.0048(4) -0.0008(4) C8 0.0212(5) 0.0147(5) 0.0153(5) -0.0028(4) -0.0068(4) 0.0007(4) C9 0.0141(4) 0.0109(4) 0.0136(4) 0.0001(3) -0.0048(4) -0.0014(3) C10 0.0152(5) 0.0162(5) 0.0186(5) -0.0044(4) -0.0061(4) -0.0026(4) C11 0.0131(4) 0.0174(5) 0.0165(5) -0.0028(4) -0.0057(4) -0.0030(4) C12 0.0123(4) 0.0163(5) 0.0160(5) -0.0042(4) -0.0043(4) 0.0020(4) C13 0.0178(5) 0.0183(5) 0.0230(5) -0.0044(4) -0.0128(4) 0.0069(4) C14 0.0211(5) 0.0167(5) 0.0204(5) -0.0013(4) -0.0126(4) 0.0060(4) C15 0.0147(4) 0.0121(4) 0.0153(5) -0.0018(3) -0.0073(4) 0.0017(3) C16 0.0147(4) 0.0100(4) 0.0162(5) -0.0015(3) -0.0047(4) 0.0003(3) C17 0.0141(4) 0.0132(4) 0.0181(5) -0.0015(4) -0.0034(4) 0.0007(3) C18 0.0223(5) 0.0147(5) 0.0237(6) -0.0073(4) -0.0067(5) 0.0012(4) C19 0.0211(5) 0.0120(4) 0.0220(5) 0.0019(4) -0.0086(4) 0.0003(4) C20 0.0132(5) 0.0328(7) 0.0302(7) -0.0110(5) -0.0084(5) -0.0021(4) C21 0.0185(5) 0.0127(4) 0.0141(5) 0.0011(3) -0.0073(4) 0.0014(4) C22 0.0210(5) 0.0136(4) 0.0158(5) 0.0001(4) -0.0090(4) 0.0019(4) C23 0.0235(6) 0.0160(5) 0.0215(6) -0.0047(4) -0.0096(5) 0.0037(4) C24 0.0255(6) 0.0161(5) 0.0212(6) 0.0011(4) -0.0102(5) -0.0024(4) C25 0.0208(5) 0.0241(6) 0.0222(6) 0.0033(5) -0.0070(5) -0.0028(4) C26 0.0245(7) 0.0370(8) 0.0404(9) 0.0022(7) -0.0051(6) -0.0080(6) C27 0.0205(5) 0.0230(6) 0.0184(5) 0.0004(4) -0.0031(4) 0.0030(4) C28 0.0216(5) 0.0157(5) 0.0147(5) -0.0009(4) -0.0070(4) 0.0039(4) C29 0.0306(6) 0.0161(5) 0.0205(6) -0.0031(4) -0.0070(5) 0.0048(4) B1 0.0136(5) 0.0111(5) 0.0149(5) -0.0010(4) -0.0051(4) 0.0000(4) C30 0.0138(4) 0.0132(4) 0.0136(4) -0.0027(3) -0.0044(4) -0.0004(3) C31 0.0171(5) 0.0141(5) 0.0163(5) -0.0018(4) -0.0036(4) -0.0012(4) C32 0.0242(6) 0.0156(5) 0.0179(5) 0.0000(4) -0.0029(4) -0.0042(4) C33 0.0205(5) 0.0237(6) 0.0174(5) -0.0033(4) 0.0001(4) -0.0065(4) C34 0.0150(5) 0.0264(6) 0.0195(5) -0.0063(5) -0.0021(4) -0.0001(4) C35 0.0160(5) 0.0186(5) 0.0176(5) -0.0023(4) -0.0047(4) 0.0017(4) C36 0.0125(4) 0.0111(4) 0.0174(5) 0.0007(4) -0.0033(4) -0.0014(3) C37 0.0153(5) 0.0164(5) 0.0216(5) 0.0010(4) -0.0061(4) -0.0003(4) C38 0.0152(5) 0.0180(5) 0.0313(7) 0.0048(5) -0.0075(5) 0.0004(4) C39 0.0150(5) 0.0131(5) 0.0394(8) 0.0008(5) -0.0024(5) 0.0015(4) C40 0.0171(5) 0.0151(5) 0.0299(7) -0.0056(4) 0.0000(5) -0.0004(4) C41 0.0154(5) 0.0134(4) 0.0203(5) -0.0019(4) -0.0024(4) -0.0010(4) C42 0.0124(4) 0.0121(4) 0.0143(5) -0.0022(3) -0.0038(4) 0.0007(3) C43 0.0178(5) 0.0135(4) 0.0196(5) -0.0024(4) -0.0077(4) 0.0002(4) C44 0.0197(5) 0.0193(5) 0.0223(6) -0.0048(4) -0.0110(4) 0.0007(4) C45 0.0188(5) 0.0231(5) 0.0193(5) -0.0007(4) -0.0099(4) 0.0024(4) C46 0.0175(5) 0.0163(5) 0.0198(5) 0.0021(4) -0.0062(4) 0.0008(4) C47 0.0151(4) 0.0128(4) 0.0176(5) -0.0005(4) -0.0050(4) -0.0002(3) C48 0.0168(5) 0.0124(4) 0.0178(5) -0.0015(4) -0.0089(4) 0.0014(4) C49 0.0182(5) 0.0163(5) 0.0245(6) -0.0021(4) -0.0091(4) -0.0016(4) C50 0.0240(6) 0.0166(5) 0.0369(7) -0.0006(5) -0.0167(5) -0.0042(4) C51 0.0347(7) 0.0152(5) 0.0388(8) -0.0066(5) -0.0254(6) 0.0016(5) C52 0.0319(6) 0.0184(5) 0.0254(6) -0.0084(5) -0.0176(5) 0.0061(5) C53 0.0226(5) 0.0155(5) 0.0182(5) -0.0039(4) -0.0109(4) 0.0031(4) Cl1A 0.0299(3) 0.0543(3) 0.0500(9) -0.0243(4) -0.0002(4) -0.0092(2) C54A 0.0496(9) 0.0182(7) 0.0241(14) -0.0015(8) -0.0084(7) -0.0070(6) Cl2A 0.03500(19) 0.0362(2) 0.0412(2) -0.00140(16) -0.01430(17) 0.00714(15) Cl1B 0.0299(3) 0.0543(3) 0.0500(9) -0.0243(4) -0.0002(4) -0.0092(2) C54B 0.0496(9) 0.0182(7) 0.0241(14) -0.0015(8) -0.0084(7) -0.0070(6) Cl2B 0.03500(19) 0.0362(2) 0.0412(2) -0.00140(16) -0.01430(17) 0.00714(15) _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 C15 2.0351(11) . ? Rh1 C2 2.1227(11) . ? Rh1 C1 2.1350(11) . ? Rh1 C6 2.2021(11) . ? Rh1 N1 2.2091(9) . ? Rh1 C5 2.2454(10) . ? N1 C9 1.3493(14) . ? N1 N2 1.3765(12) . ? N2 C11 1.3557(14) . ? N2 C12 1.4466(14) . ? N3 C15 1.3609(14) . ? N3 C13 1.3876(15) . ? N3 C12 1.4550(16) . ? N4 C15 1.3605(15) . ? N4 C14 1.3953(14) . ? N4 C21 1.4446(15) . ? C1 C2 1.4048(17) . ? C1 C8 1.5179(16) . ? C1 H1 0.975(17) . ? C2 C3 1.5110(16) . ? C2 H2 0.976(18) . ? C3 C4 1.5383(17) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.5167(16) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.3740(17) . ? C5 H5 0.979(16) . ? C6 C7 1.5099(16) . ? C6 H6 0.955(16) . ? C7 C8 1.5359(17) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.4092(15) . ? C9 C16 1.5122(15) . ? C10 C11 1.3758(16) . ? C10 H10 0.9500 . ? C11 C20 1.4895(16) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.3474(18) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C16 C18 1.5368(16) . ? C16 C17 1.5372(16) . ? C16 C19 1.5406(16) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C28 1.4004(16) . ? C21 C22 1.4019(16) . ? C22 C24 1.3951(18) . ? C22 C23 1.5073(17) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.3926(19) . ? C24 H24 0.9500 . ? C25 C27 1.3920(19) . ? C25 C26 1.515(2) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.3967(18) . ? C27 H27 0.9500 . ? C28 C29 1.5065(17) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? B1 C48 1.6427(16) . ? B1 C36 1.6431(16) . ? B1 C30 1.6533(17) . ? B1 C42 1.6536(17) . ? C30 C31 1.4054(16) . ? C30 C35 1.4113(15) . ? C31 C32 1.3986(17) . ? C31 H31 0.9500 . ? C32 C33 1.3888(18) . ? C32 H32 0.9500 . ? C33 C34 1.3913(19) . ? C33 H33 0.9500 . ? C34 C35 1.3920(18) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 C41 1.4021(16) . ? C36 C37 1.4079(16) . ? C37 C38 1.3944(17) . ? C37 H37 0.9500 . ? C38 C39 1.393(2) . ? C38 H38 0.9500 . ? C39 C40 1.383(2) . ? C39 H39 0.9500 . ? C40 C41 1.4013(16) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C42 C47 1.4066(16) . ? C42 C43 1.4090(16) . ? C43 C44 1.3931(17) . ? C43 H43 0.9500 . ? C44 C45 1.3942(18) . ? C44 H44 0.9500 . ? C45 C46 1.3896(18) . ? C45 H45 0.9500 . ? C46 C47 1.3975(17) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 C53 1.4024(16) . ? C48 C49 1.4115(17) . ? C49 C50 1.3944(17) . ? C49 H49 0.9500 . ? C50 C51 1.394(2) . ? C50 H50 0.9500 . ? C51 C52 1.383(2) . ? C51 H51 0.9500 . ? C52 C53 1.3983(17) . ? C52 H52 0.9500 . ? C53 H53 0.9500 . ? Cl1A C54A 1.7643(10) . ? C54A Cl2A 1.7647(10) . ? C54A H54A 0.9900 . ? C54A H54B 0.9900 . ? Cl1B C54B 1.7645(12) . ? C54B H54C 0.9900 . ? C54B H54D 0.9900 . ? 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 C15 Rh1 C2 92.64(4) . . ? C15 Rh1 C1 91.38(4) . . ? C2 Rh1 C1 38.53(4) . . ? C15 Rh1 C6 153.94(4) . . ? C2 Rh1 C6 96.65(4) . . ? C1 Rh1 C6 81.14(4) . . ? C15 Rh1 N1 83.88(4) . . ? C2 Rh1 N1 167.97(4) . . ? C1 Rh1 N1 152.67(4) . . ? C6 Rh1 N1 91.38(4) . . ? C15 Rh1 C5 169.60(4) . . ? C2 Rh1 C5 80.52(4) . . ? C1 Rh1 C5 88.11(4) . . ? C6 Rh1 C5 35.97(4) . . ? N1 Rh1 C5 101.21(4) . . ? C9 N1 N2 104.74(8) . . ? C9 N1 Rh1 139.91(7) . . ? N2 N1 Rh1 114.43(6) . . ? C11 N2 N1 112.21(9) . . ? C11 N2 C12 128.02(9) . . ? N1 N2 C12 119.03(9) . . ? C15 N3 C13 112.07(10) . . ? C15 N3 C12 119.93(9) . . ? C13 N3 C12 127.54(10) . . ? C15 N4 C14 110.79(10) . . ? C15 N4 C21 126.23(9) . . ? C14 N4 C21 122.94(10) . . ? C2 C1 C8 123.69(10) . . ? C2 C1 Rh1 70.26(6) . . ? C8 C1 Rh1 113.85(7) . . ? C2 C1 H1 114.6(10) . . ? C8 C1 H1 117.6(10) . . ? Rh1 C1 H1 104.4(10) . . ? C1 C2 C3 124.99(10) . . ? C1 C2 Rh1 71.21(6) . . ? C3 C2 Rh1 111.57(7) . . ? C1 C2 H2 116.4(10) . . ? C3 C2 H2 114.9(10) . . ? Rh1 C2 H2 106.4(10) . . ? C2 C3 C4 113.72(10) . . ? C2 C3 H3A 108.8 . . ? C4 C3 H3A 108.8 . . ? C2 C3 H3B 108.8 . . ? C4 C3 H3B 108.8 . . ? H3A C3 H3B 107.7 . . ? C5 C4 C3 112.36(9) . . ? C5 C4 H4A 109.1 . . ? C3 C4 H4A 109.1 . . ? C5 C4 H4B 109.1 . . ? C3 C4 H4B 109.1 . . ? H4A C4 H4B 107.9 . . ? C6 C5 C4 125.16(10) . . ? C6 C5 Rh1 70.30(6) . . ? C4 C5 Rh1 111.62(7) . . ? C6 C5 H5 117.7(10) . . ? C4 C5 H5 114.5(10) . . ? Rh1 C5 H5 104.4(10) . . ? C5 C6 C7 125.70(10) . . ? C5 C6 Rh1 73.73(7) . . ? C7 C6 Rh1 107.66(7) . . ? C5 C6 H6 117.3(10) . . ? C7 C6 H6 115.2(10) . . ? Rh1 C6 H6 102.4(10) . . ? C6 C7 C8 113.20(10) . . ? C6 C7 H7A 108.9 . . ? C8 C7 H7A 108.9 . . ? C6 C7 H7B 108.9 . . ? C8 C7 H7B 108.9 . . ? H7A C7 H7B 107.8 . . ? C1 C8 C7 111.97(9) . . ? C1 C8 H8A 109.2 . . ? C7 C8 H8A 109.2 . . ? C1 C8 H8B 109.2 . . ? C7 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? N1 C9 C10 110.17(9) . . ? N1 C9 C16 123.72(9) . . ? C10 C9 C16 126.05(10) . . ? C11 C10 C9 106.59(10) . . ? C11 C10 H10 126.7 . . ? C9 C10 H10 126.7 . . ? N2 C11 C10 106.27(9) . . ? N2 C11 C20 123.40(10) . . ? C10 C11 C20 130.32(11) . . ? N2 C12 N3 109.01(9) . . ? N2 C12 H12A 109.9 . . ? N3 C12 H12A 109.9 . . ? N2 C12 H12B 109.9 . . ? N3 C12 H12B 109.9 . . ? H12A C12 H12B 108.3 . . ? C14 C13 N3 105.90(10) . . ? C14 C13 H13 127.1 . . ? N3 C13 H13 127.1 . . ? C13 C14 N4 107.32(10) . . ? C13 C14 H14 126.3 . . ? N4 C14 H14 126.3 . . ? N4 C15 N3 103.90(9) . . ? N4 C15 Rh1 138.19(8) . . ? N3 C15 Rh1 117.78(8) . . ? C9 C16 C18 109.85(9) . . ? C9 C16 C17 110.56(9) . . ? C18 C16 C17 107.73(9) . . ? C9 C16 C19 108.76(9) . . ? C18 C16 C19 107.21(9) . . ? C17 C16 C19 112.66(9) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C11 C20 H20A 109.5 . . ? C11 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C11 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C28 C21 C22 122.19(11) . . ? C28 C21 N4 119.86(10) . . ? C22 C21 N4 117.94(10) . . ? C24 C22 C21 117.58(11) . . ? C24 C22 C23 120.31(11) . . ? C21 C22 C23 121.89(11) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 C22 122.14(12) . . ? C25 C24 H24 118.9 . . ? C22 C24 H24 118.9 . . ? C27 C25 C24 118.34(12) . . ? C27 C25 C26 120.84(13) . . ? C24 C25 C26 120.82(13) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 C28 122.04(12) . . ? C25 C27 H27 119.0 . . ? C28 C27 H27 119.0 . . ? C27 C28 C21 117.65(11) . . ? C27 C28 C29 120.09(11) . . ? C21 C28 C29 122.26(11) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C48 B1 C36 109.50(9) . . ? C48 B1 C30 112.06(9) . . ? C36 B1 C30 107.05(9) . . ? C48 B1 C42 108.90(9) . . ? C36 B1 C42 111.57(9) . . ? C30 B1 C42 107.78(9) . . ? C31 C30 C35 115.19(10) . . ? C31 C30 B1 124.45(9) . . ? C35 C30 B1 120.35(10) . . ? C32 C31 C30 122.60(11) . . ? C32 C31 H31 118.7 . . ? C30 C31 H31 118.7 . . ? C33 C32 C31 120.31(12) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.8 . . ? C32 C33 C34 118.88(12) . . ? C32 C33 H33 120.6 . . ? C34 C33 H33 120.6 . . ? C33 C34 C35 120.15(11) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? C34 C35 C30 122.87(11) . . ? C34 C35 H35 118.6 . . ? C30 C35 H35 118.6 . . ? C41 C36 C37 115.52(10) . . ? C41 C36 B1 124.57(10) . . ? C37 C36 B1 119.58(10) . . ? C38 C37 C36 122.62(12) . . ? C38 C37 H37 118.7 . . ? C36 C37 H37 118.7 . . ? C39 C38 C37 120.03(12) . . ? C39 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C40 C39 C38 119.07(11) . . ? C40 C39 H39 120.5 . . ? C38 C39 H39 120.5 . . ? C39 C40 C41 120.24(12) . . ? C39 C40 H40 119.9 . . ? C41 C40 H40 119.9 . . ? C40 C41 C36 122.46(12) . . ? C40 C41 H41 118.8 . . ? C36 C41 H41 118.8 . . ? C47 C42 C43 114.94(10) . . ? C47 C42 B1 124.34(10) . . ? C43 C42 B1 120.72(10) . . ? C44 C43 C42 122.90(11) . . ? C44 C43 H43 118.6 . . ? C42 C43 H43 118.6 . . ? C43 C44 C45 120.34(11) . . ? C43 C44 H44 119.8 . . ? C45 C44 H44 119.8 . . ? C46 C45 C44 118.61(11) . . ? C46 C45 H45 120.7 . . ? C44 C45 H45 120.7 . . ? C45 C46 C47 120.24(11) . . ? C45 C46 H46 119.9 . . ? C47 C46 H46 119.9 . . ? C46 C47 C42 122.96(11) . . ? C46 C47 H47 118.5 . . ? C42 C47 H47 118.5 . . ? C53 C48 C49 115.19(10) . . ? C53 C48 B1 125.15(10) . . ? C49 C48 B1 119.56(10) . . ? C50 C49 C48 122.82(12) . . ? C50 C49 H49 118.6 . . ? C48 C49 H49 118.6 . . ? C51 C50 C49 120.01(13) . . ? C51 C50 H50 120.0 . . ? C49 C50 H50 120.0 . . ? C52 C51 C50 118.84(12) . . ? C52 C51 H51 120.6 . . ? C50 C51 H51 120.6 . . ? C51 C52 C53 120.52(12) . . ? C51 C52 H52 119.7 . . ? C53 C52 H52 119.7 . . ? C52 C53 C48 122.62(12) . . ? C52 C53 H53 118.7 . . ? C48 C53 H53 118.7 . . ? Cl1A C54A Cl2A 112.12(12) . . ? Cl1A C54A H54A 109.2 . . ? Cl2A C54A H54A 109.2 . . ? Cl1A C54A H54B 109.2 . . ? Cl2A C54A H54B 109.2 . . ? H54A C54A H54B 107.9 . . ? Cl1B C54B H54C 110.2 . . ? Cl1B C54B H54D 110.2 . . ? H54C C54B H54D 108.5 . . ? 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 C15 Rh1 N1 C9 121.97(12) . . . . ? C2 Rh1 N1 C9 48.3(2) . . . . ? C1 Rh1 N1 C9 -156.93(11) . . . . ? C6 Rh1 N1 C9 -83.72(12) . . . . ? C5 Rh1 N1 C9 -48.85(12) . . . . ? C15 Rh1 N1 N2 -44.78(8) . . . . ? C2 Rh1 N1 N2 -118.49(18) . . . . ? C1 Rh1 N1 N2 36.32(13) . . . . ? C6 Rh1 N1 N2 109.53(8) . . . . ? C5 Rh1 N1 N2 144.40(8) . . . . ? C9 N1 N2 C11 -1.22(12) . . . . ? Rh1 N1 N2 C11 170.00(8) . . . . ? C9 N1 N2 C12 -172.22(10) . . . . ? Rh1 N1 N2 C12 -1.00(12) . . . . ? C15 Rh1 C1 C2 -92.51(7) . . . . ? C6 Rh1 C1 C2 112.58(7) . . . . ? N1 Rh1 C1 C2 -171.81(7) . . . . ? C5 Rh1 C1 C2 77.10(7) . . . . ? C15 Rh1 C1 C8 148.43(8) . . . . ? C2 Rh1 C1 C8 -119.06(11) . . . . ? C6 Rh1 C1 C8 -6.48(8) . . . . ? N1 Rh1 C1 C8 69.13(12) . . . . ? C5 Rh1 C1 C8 -41.96(8) . . . . ? C8 C1 C2 C3 2.45(17) . . . . ? Rh1 C1 C2 C3 -103.64(10) . . . . ? C8 C1 C2 Rh1 106.09(10) . . . . ? C15 Rh1 C2 C1 88.90(7) . . . . ? C6 Rh1 C2 C1 -66.71(7) . . . . ? N1 Rh1 C2 C1 161.72(16) . . . . ? C5 Rh1 C2 C1 -98.98(7) . . . . ? C15 Rh1 C2 C3 -149.98(8) . . . . ? C1 Rh1 C2 C3 121.12(11) . . . . ? C6 Rh1 C2 C3 54.41(9) . . . . ? N1 Rh1 C2 C3 -77.2(2) . . . . ? C5 Rh1 C2 C3 22.14(8) . . . . ? C1 C2 C3 C4 45.60(15) . . . . ? Rh1 C2 C3 C4 -36.00(12) . . . . ? C2 C3 C4 C5 31.18(14) . . . . ? C3 C4 C5 C6 -92.31(14) . . . . ? C3 C4 C5 Rh1 -11.78(12) . . . . ? C15 Rh1 C5 C6 164.8(2) . . . . ? C2 Rh1 C5 C6 115.47(7) . . . . ? C1 Rh1 C5 C6 77.47(7) . . . . ? N1 Rh1 C5 C6 -76.63(7) . . . . ? C15 Rh1 C5 C4 43.7(3) . . . . ? C2 Rh1 C5 C4 -5.60(8) . . . . ? C1 Rh1 C5 C4 -43.59(8) . . . . ? C6 Rh1 C5 C4 -121.07(11) . . . . ? N1 Rh1 C5 C4 162.30(8) . . . . ? C4 C5 C6 C7 2.74(18) . . . . ? Rh1 C5 C6 C7 -100.34(11) . . . . ? C4 C5 C6 Rh1 103.08(10) . . . . ? C15 Rh1 C6 C5 -173.82(8) . . . . ? C2 Rh1 C6 C5 -63.70(7) . . . . ? C1 Rh1 C6 C5 -99.09(7) . . . . ? N1 Rh1 C6 C5 107.32(7) . . . . ? C15 Rh1 C6 C7 -50.80(13) . . . . ? C2 Rh1 C6 C7 59.32(8) . . . . ? C1 Rh1 C6 C7 23.93(8) . . . . ? N1 Rh1 C6 C7 -129.65(8) . . . . ? C5 Rh1 C6 C7 123.02(11) . . . . ? C5 C6 C7 C8 44.17(15) . . . . ? Rh1 C6 C7 C8 -38.17(11) . . . . ? C2 C1 C8 C7 -93.84(13) . . . . ? Rh1 C1 C8 C7 -12.41(12) . . . . ? C6 C7 C8 C1 34.23(14) . . . . ? N2 N1 C9 C10 0.77(12) . . . . ? Rh1 N1 C9 C10 -166.77(9) . . . . ? N2 N1 C9 C16 -176.38(10) . . . . ? Rh1 N1 C9 C16 16.08(18) . . . . ? N1 C9 C10 C11 -0.10(14) . . . . ? C16 C9 C10 C11 176.97(11) . . . . ? N1 N2 C11 C10 1.17(13) . . . . ? C12 N2 C11 C10 171.18(11) . . . . ? N1 N2 C11 C20 180.00(11) . . . . ? C12 N2 C11 C20 -9.99(19) . . . . ? C9 C10 C11 N2 -0.63(13) . . . . ? C9 C10 C11 C20 -179.35(13) . . . . ? C11 N2 C12 N3 -106.44(13) . . . . ? N1 N2 C12 N3 62.97(12) . . . . ? C15 N3 C12 N2 -63.83(13) . . . . ? C13 N3 C12 N2 107.82(12) . . . . ? C15 N3 C13 C14 -1.09(13) . . . . ? C12 N3 C13 C14 -173.30(10) . . . . ? N3 C13 C14 N4 0.43(13) . . . . ? C15 N4 C14 C13 0.35(13) . . . . ? C21 N4 C14 C13 -177.58(10) . . . . ? C14 N4 C15 N3 -0.98(12) . . . . ? C21 N4 C15 N3 176.87(10) . . . . ? C14 N4 C15 Rh1 174.60(9) . . . . ? C21 N4 C15 Rh1 -7.54(18) . . . . ? C13 N3 C15 N4 1.27(12) . . . . ? C12 N3 C15 N4 174.14(9) . . . . ? C13 N3 C15 Rh1 -175.40(8) . . . . ? C12 N3 C15 Rh1 -2.53(13) . . . . ? C2 Rh1 C15 N4 39.47(12) . . . . ? C1 Rh1 C15 N4 78.01(12) . . . . ? C6 Rh1 C15 N4 150.46(11) . . . . ? N1 Rh1 C15 N4 -128.98(12) . . . . ? C5 Rh1 C15 N4 -9.0(3) . . . . ? C2 Rh1 C15 N3 -145.38(9) . . . . ? C1 Rh1 C15 N3 -106.84(9) . . . . ? C6 Rh1 C15 N3 -34.39(15) . . . . ? N1 Rh1 C15 N3 46.17(8) . . . . ? C5 Rh1 C15 N3 166.12(19) . . . . ? N1 C9 C16 C18 -167.78(11) . . . . ? C10 C9 C16 C18 15.53(16) . . . . ? N1 C9 C16 C17 -49.03(14) . . . . ? C10 C9 C16 C17 134.28(12) . . . . ? N1 C9 C16 C19 75.16(13) . . . . ? C10 C9 C16 C19 -101.53(13) . . . . ? C15 N4 C21 C28 74.28(15) . . . . ? C14 N4 C21 C28 -108.11(13) . . . . ? C15 N4 C21 C22 -104.21(13) . . . . ? C14 N4 C21 C22 73.40(14) . . . . ? C28 C21 C22 C24 1.36(17) . . . . ? N4 C21 C22 C24 179.81(10) . . . . ? C28 C21 C22 C23 -173.23(11) . . . . ? N4 C21 C22 C23 5.22(16) . . . . ? C21 C22 C24 C25 -2.24(18) . . . . ? C23 C22 C24 C25 172.44(12) . . . . ? C22 C24 C25 C27 0.85(19) . . . . ? C22 C24 C25 C26 -178.47(13) . . . . ? C24 C25 C27 C28 1.5(2) . . . . ? C26 C25 C27 C28 -179.16(13) . . . . ? C25 C27 C28 C21 -2.33(19) . . . . ? C25 C27 C28 C29 178.05(12) . . . . ? C22 C21 C28 C27 0.85(17) . . . . ? N4 C21 C28 C27 -177.57(10) . . . . ? C22 C21 C28 C29 -179.54(11) . . . . ? N4 C21 C28 C29 2.04(17) . . . . ? C48 B1 C30 C31 112.71(12) . . . . ? C36 B1 C30 C31 -7.35(14) . . . . ? C42 B1 C30 C31 -127.49(11) . . . . ? C48 B1 C30 C35 -68.44(13) . . . . ? C36 B1 C30 C35 171.50(10) . . . . ? C42 B1 C30 C35 51.36(13) . . . . ? C35 C30 C31 C32 0.17(17) . . . . ? B1 C30 C31 C32 179.07(11) . . . . ? C30 C31 C32 C33 0.04(19) . . . . ? C31 C32 C33 C34 0.05(19) . . . . ? C32 C33 C34 C35 -0.35(19) . . . . ? C33 C34 C35 C30 0.59(19) . . . . ? C31 C30 C35 C34 -0.48(17) . . . . ? B1 C30 C35 C34 -179.44(11) . . . . ? C48 B1 C36 C41 138.10(11) . . . . ? C30 B1 C36 C41 -100.21(12) . . . . ? C42 B1 C36 C41 17.47(15) . . . . ? C48 B1 C36 C37 -48.80(13) . . . . ? C30 B1 C36 C37 72.89(12) . . . . ? C42 B1 C36 C37 -169.43(10) . . . . ? C41 C36 C37 C38 2.88(17) . . . . ? B1 C36 C37 C38 -170.82(11) . . . . ? C36 C37 C38 C39 -1.18(19) . . . . ? C37 C38 C39 C40 -1.26(19) . . . . ? C38 C39 C40 C41 1.81(19) . . . . ? C39 C40 C41 C36 0.03(19) . . . . ? C37 C36 C41 C40 -2.31(17) . . . . ? B1 C36 C41 C40 171.04(11) . . . . ? C48 B1 C42 C47 -11.96(14) . . . . ? C36 B1 C42 C47 109.01(12) . . . . ? C30 B1 C42 C47 -133.74(11) . . . . ? C48 B1 C42 C43 167.91(10) . . . . ? C36 B1 C42 C43 -71.11(13) . . . . ? C30 B1 C42 C43 46.13(13) . . . . ? C47 C42 C43 C44 -1.34(17) . . . . ? B1 C42 C43 C44 178.77(11) . . . . ? C42 C43 C44 C45 0.29(19) . . . . ? C43 C44 C45 C46 0.83(18) . . . . ? C44 C45 C46 C47 -0.81(18) . . . . ? C45 C46 C47 C42 -0.33(18) . . . . ? C43 C42 C47 C46 1.36(16) . . . . ? B1 C42 C47 C46 -178.76(11) . . . . ? C36 B1 C48 C53 134.66(11) . . . . ? C30 B1 C48 C53 16.04(15) . . . . ? C42 B1 C48 C53 -103.10(12) . . . . ? C36 B1 C48 C49 -49.27(13) . . . . ? C30 B1 C48 C49 -167.89(10) . . . . ? C42 B1 C48 C49 72.97(12) . . . . ? C53 C48 C49 C50 1.25(17) . . . . ? B1 C48 C49 C50 -175.20(11) . . . . ? C48 C49 C50 C51 -0.82(19) . . . . ? C49 C50 C51 C52 -0.21(19) . . . . ? C50 C51 C52 C53 0.72(19) . . . . ? C51 C52 C53 C48 -0.23(19) . . . . ? C49 C48 C53 C52 -0.72(17) . . . . ? B1 C48 C53 C52 175.50(11) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 35.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.743 _refine_diff_density_min -0.972 _refine_diff_density_rms 0.083 # Attachment 'mp00202-17b.cif' data_mp00202 _database_code_depnum_ccdc_archive 'CCDC 724357' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H38 N4 Rh, C24 H20 B' _chemical_formula_sum 'C60 H58 B N4 Rh' _chemical_formula_weight 948.82 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall -P2yn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.9939(3) _cell_length_b 18.8994(3) _cell_length_c 20.5054(4) _cell_angle_alpha 90.00 _cell_angle_beta 108.2620(10) _cell_angle_gamma 90.00 _cell_volume 4782.02(16) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 110570 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 29.131 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.57 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.318 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1984 _exptl_absorpt_coefficient_mu 0.402 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.734 _exptl_absorpt_correction_T_max 0.978 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 65743 _diffrn_reflns_av_R_equivalents 0.0634 _diffrn_reflns_av_sigmaI/netI 0.0397 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.71 _diffrn_reflns_theta_max 29.00 _reflns_number_total 12682 _reflns_number_gt 10301 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect, KappaCCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP32 for windows (Farugia)' _computing_publication_material 'Ciftab (Sheldrick, 1997)' _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^)+(0.0400P)^2^+2.2240P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12682 _refine_ls_number_parameters 611 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0494 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.0868 _refine_ls_wR_factor_gt 0.0819 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.002 _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 0.537540(11) 0.303874(6) 0.772994(6) 0.01396(4) Uani 1 1 d . . . N1 N 0.47616(11) 0.38587(7) 0.82284(7) 0.0141(3) Uani 1 1 d . . . N2 N 0.38547(11) 0.37273(7) 0.84116(7) 0.0150(3) Uani 1 1 d . . . N3 N 0.40514(12) 0.24801(7) 0.85476(7) 0.0153(3) Uani 1 1 d . . . N4 N 0.54338(12) 0.17986(7) 0.88042(7) 0.0161(3) Uani 1 1 d . . . C1 C 0.55227(17) 0.22047(10) 0.70546(9) 0.0229(4) Uani 1 1 d . . . H1 H 0.5172(18) 0.1823(11) 0.7162(11) 0.024(5) Uiso 1 1 d . . . C2 C 0.65364(16) 0.23644(9) 0.75081(9) 0.0204(4) Uani 1 1 d . . . H2 H 0.6831(19) 0.2076(12) 0.7892(12) 0.031(6) Uiso 1 1 d . . . C3 C 0.73921(16) 0.28077(11) 0.73531(10) 0.0268(4) Uani 1 1 d . . . H3A H 0.7768 0.2514 0.7098 0.032 Uiso 1 1 calc R . . H3B H 0.7934 0.2947 0.7792 0.032 Uiso 1 1 calc R . . C4 C 0.69670(17) 0.34755(10) 0.69352(10) 0.0256(4) Uani 1 1 d . . . H4A H 0.7552 0.3834 0.7037 0.031 Uiso 1 1 calc R . . H4B H 0.6764 0.3361 0.6440 0.031 Uiso 1 1 calc R . . C5 C 0.59929(17) 0.37845(9) 0.70907(9) 0.0234(4) Uani 1 1 d . . . H5 H 0.6117(19) 0.4212(13) 0.7334(12) 0.037(6) Uiso 1 1 d . . . C6 C 0.49292(18) 0.36223(11) 0.67542(10) 0.0286(4) Uani 1 1 d . . . H6 H 0.441(2) 0.3921(13) 0.6810(12) 0.037(6) Uiso 1 1 d . . . C7 C 0.45313(19) 0.31005(12) 0.61729(10) 0.0353(5) Uani 1 1 d . . . H7A H 0.4580 0.3320 0.5745 0.042 Uiso 1 1 calc R . . H7B H 0.3759 0.2993 0.6106 0.042 Uiso 1 1 calc R . . C8 C 0.51708(18) 0.24127(11) 0.62987(10) 0.0303(5) Uani 1 1 d . . . H8A H 0.5820 0.2468 0.6148 0.036 Uiso 1 1 calc R . . H8B H 0.4718 0.2031 0.6021 0.036 Uiso 1 1 calc R . . C9 C 0.50127(14) 0.45398(8) 0.84026(8) 0.0159(3) Uani 1 1 d . . . C10 C 0.42386(14) 0.48425(9) 0.86678(9) 0.0177(3) Uani 1 1 d . . . H10 H 0.4217 0.5318 0.8814 0.021 Uiso 1 1 calc R . . C11 C 0.35203(14) 0.43116(9) 0.86715(8) 0.0167(3) Uani 1 1 d . . . C12 C 0.33115(14) 0.30504(8) 0.82275(9) 0.0156(3) Uani 1 1 d . . . H12A H 0.3070 0.2993 0.7722 0.019 Uiso 1 1 calc R . . H12B H 0.2664 0.3033 0.8384 0.019 Uiso 1 1 calc R . . C13 C 0.39024(15) 0.20006(9) 0.90239(9) 0.0179(3) Uani 1 1 d . . . H13 H 0.3310 0.1981 0.9202 0.021 Uiso 1 1 calc R . . C14 C 0.47691(15) 0.15705(9) 0.91805(9) 0.0199(4) Uani 1 1 d . . . H14 H 0.4904 0.1183 0.9490 0.024 Uiso 1 1 calc R . . C15 C 0.49929(14) 0.23679(8) 0.84043(8) 0.0145(3) Uani 1 1 d . . . C16 C 0.60029(15) 0.48810(9) 0.83551(9) 0.0178(3) Uani 1 1 d . . . C17 C 0.70020(16) 0.45445(10) 0.86060(10) 0.0261(4) Uani 1 1 d . . . H17 H 0.7055 0.4100 0.8831 0.031 Uiso 1 1 calc R . . C18 C 0.79222(17) 0.48600(12) 0.85275(12) 0.0356(5) Uani 1 1 d . . . H18 H 0.8601 0.4624 0.8689 0.043 Uiso 1 1 calc R . . C19 C 0.78570(18) 0.55145(12) 0.82161(12) 0.0352(5) Uani 1 1 d . . . H19 H 0.8487 0.5727 0.8161 0.042 Uiso 1 1 calc R . . C20 C 0.68677(19) 0.58586(11) 0.79845(12) 0.0349(5) Uani 1 1 d . . . H20 H 0.6821 0.6311 0.7774 0.042 Uiso 1 1 calc R . . C21 C 0.59484(17) 0.55476(10) 0.80575(11) 0.0276(4) Uani 1 1 d . . . H21 H 0.5275 0.5790 0.7904 0.033 Uiso 1 1 calc R . . C22 C 0.25908(14) 0.43254(9) 0.89420(9) 0.0183(3) Uani 1 1 d . . . C23 C 0.16761(15) 0.47235(9) 0.86056(9) 0.0206(4) Uani 1 1 d . . . H23 H 0.1618 0.4943 0.8179 0.025 Uiso 1 1 calc R . . C24 C 0.08498(16) 0.47992(10) 0.88948(11) 0.0274(4) Uani 1 1 d . . . H24 H 0.0224 0.5068 0.8663 0.033 Uiso 1 1 calc R . . C25 C 0.09315(17) 0.44858(10) 0.95187(11) 0.0299(4) Uani 1 1 d . . . H25 H 0.0364 0.4541 0.9715 0.036 Uiso 1 1 calc R . . C26 C 0.18378(19) 0.40926(11) 0.98574(11) 0.0334(5) Uani 1 1 d . . . H26 H 0.1895 0.3879 1.0287 0.040 Uiso 1 1 calc R . . C27 C 0.26663(17) 0.40102(11) 0.95674(10) 0.0289(4) Uani 1 1 d . . . H27 H 0.3287 0.3737 0.9799 0.035 Uiso 1 1 calc R . . C28 C 0.64437(14) 0.14484(9) 0.88524(8) 0.0157(3) Uani 1 1 d . . . C29 C 0.74264(15) 0.17830(9) 0.91840(8) 0.0171(3) Uani 1 1 d . . . C30 C 0.74725(16) 0.25198(9) 0.94703(9) 0.0224(4) Uani 1 1 d . . . H30A H 0.7188 0.2856 0.9093 0.034 Uiso 1 1 d R . . H30B H 0.8225 0.2641 0.9723 0.034 Uiso 1 1 d R . . H30C H 0.7034 0.2542 0.9781 0.034 Uiso 1 1 d R . . C31 C 0.83754(15) 0.14223(9) 0.92220(9) 0.0201(4) Uani 1 1 d . . . H31 H 0.9052 0.1646 0.9438 0.024 Uiso 1 1 calc R . . C32 C 0.83682(16) 0.07439(10) 0.89546(9) 0.0228(4) Uani 1 1 d . . . C33 C 0.94193(18) 0.03703(12) 0.90017(11) 0.0340(5) Uani 1 1 d . . . H33A H 0.9334 -0.0139 0.9057 0.051 Uiso 1 1 d R . . H33B H 0.9999 0.0552 0.9397 0.051 Uiso 1 1 d R . . H33C H 0.9605 0.0456 0.8581 0.051 Uiso 1 1 d R . . C34 C 0.73706(16) 0.04293(9) 0.86284(9) 0.0235(4) Uani 1 1 d . . . H34 H 0.7355 -0.0033 0.8444 0.028 Uiso 1 1 calc R . . C35 C 0.63946(15) 0.07712(9) 0.85647(9) 0.0195(4) Uani 1 1 d . . . C36 C 0.53309(16) 0.04221(10) 0.81847(11) 0.0271(4) Uani 1 1 d . . . H36A H 0.5467 0.0003 0.7942 0.041 Uiso 1 1 d R . . H36B H 0.4875 0.0756 0.7852 0.041 Uiso 1 1 d R . . H36C H 0.4959 0.0280 0.8513 0.041 Uiso 1 1 d R . . B1 B 0.56824(17) 0.21107(10) 0.13749(10) 0.0168(4) Uani 1 1 d . . . C37 C 0.64688(14) 0.14236(9) 0.13749(9) 0.0177(3) Uani 1 1 d . . . C38 C 0.68146(14) 0.09147(9) 0.18969(9) 0.0181(3) Uani 1 1 d . . . H38 H 0.6657 0.0988 0.2314 0.022 Uiso 1 1 calc R . . C39 C 0.73819(15) 0.03039(9) 0.18290(9) 0.0207(4) Uani 1 1 d . . . H39 H 0.7602 -0.0026 0.2196 0.025 Uiso 1 1 calc R . . C40 C 0.76229(16) 0.01802(9) 0.12266(10) 0.0235(4) Uani 1 1 d . . . H40 H 0.7990 -0.0240 0.1172 0.028 Uiso 1 1 calc R . . C41 C 0.73198(16) 0.06795(10) 0.07021(10) 0.0249(4) Uani 1 1 d . . . H41 H 0.7491 0.0607 0.0289 0.030 Uiso 1 1 calc R . . C42 C 0.67661(16) 0.12843(9) 0.07855(9) 0.0219(4) Uani 1 1 d . . . H42 H 0.6578 0.1622 0.0424 0.026 Uiso 1 1 calc R . . C43 C 0.61248(14) 0.27740(9) 0.10188(9) 0.0167(3) Uani 1 1 d . . . C44 C 0.71991(15) 0.30173(9) 0.13054(9) 0.0210(4) Uani 1 1 d . . . H44 H 0.7652 0.2790 0.1706 0.025 Uiso 1 1 calc R . . C45 C 0.76239(15) 0.35736(9) 0.10291(10) 0.0215(4) Uani 1 1 d . . . H45 H 0.8350 0.3722 0.1244 0.026 Uiso 1 1 calc R . . C46 C 0.69910(15) 0.39161(9) 0.04374(9) 0.0197(4) Uani 1 1 d . . . H46 H 0.7277 0.4298 0.0246 0.024 Uiso 1 1 calc R . . C47 C 0.59349(15) 0.36876(9) 0.01337(9) 0.0195(4) Uani 1 1 d . . . H47 H 0.5491 0.3913 -0.0271 0.023 Uiso 1 1 calc R . . C48 C 0.55198(15) 0.31273(9) 0.04190(9) 0.0180(3) Uani 1 1 d . . . H48 H 0.4796 0.2979 0.0197 0.022 Uiso 1 1 calc R . . C49 C 0.44264(15) 0.18980(9) 0.09363(8) 0.0175(3) Uani 1 1 d . . . C50 C 0.35819(15) 0.23967(9) 0.08215(9) 0.0201(4) Uani 1 1 d . . . H50 H 0.3748 0.2857 0.1010 0.024 Uiso 1 1 calc R . . C51 C 0.25160(16) 0.22425(11) 0.04433(9) 0.0240(4) Uani 1 1 d . . . H51 H 0.1977 0.2600 0.0361 0.029 Uiso 1 1 calc R . . C52 C 0.22399(16) 0.15654(11) 0.01851(9) 0.0259(4) Uani 1 1 d . . . H52 H 0.1512 0.1456 -0.0072 0.031 Uiso 1 1 calc R . . C53 C 0.30346(17) 0.10545(10) 0.03065(9) 0.0263(4) Uani 1 1 d . . . H53 H 0.2851 0.0587 0.0142 0.032 Uiso 1 1 calc R . . C54 C 0.41064(16) 0.12207(9) 0.06698(9) 0.0220(4) Uani 1 1 d . . . H54 H 0.4641 0.0861 0.0740 0.026 Uiso 1 1 calc R . . C55 C 0.56738(14) 0.23200(9) 0.21551(8) 0.0176(3) Uani 1 1 d . . . C56 C 0.52405(15) 0.18433(10) 0.25261(9) 0.0212(4) Uani 1 1 d . . . H56 H 0.4939 0.1412 0.2314 0.025 Uiso 1 1 calc R . . C57 C 0.52362(16) 0.19791(10) 0.31933(9) 0.0249(4) Uani 1 1 d . . . H57 H 0.4955 0.1636 0.3431 0.030 Uiso 1 1 calc R . . C58 C 0.56393(17) 0.26112(11) 0.35108(10) 0.0291(4) Uani 1 1 d . . . H58 H 0.5639 0.2705 0.3966 0.035 Uiso 1 1 calc R . . C59 C 0.60424(17) 0.31030(10) 0.31571(10) 0.0273(4) Uani 1 1 d . . . H59 H 0.6308 0.3543 0.3367 0.033 Uiso 1 1 calc R . . C60 C 0.60630(16) 0.29594(9) 0.24905(9) 0.0221(4) Uani 1 1 d . . . H60 H 0.6349 0.3305 0.2259 0.027 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.01763(7) 0.01172(7) 0.01344(6) 0.00148(5) 0.00621(5) 0.00174(5) N1 0.0144(7) 0.0126(6) 0.0158(6) 0.0006(5) 0.0054(5) 0.0003(5) N2 0.0140(7) 0.0142(6) 0.0166(6) -0.0020(5) 0.0047(5) 0.0003(5) N3 0.0170(7) 0.0145(7) 0.0153(6) 0.0007(5) 0.0060(6) -0.0005(5) N4 0.0191(7) 0.0133(6) 0.0161(6) 0.0016(5) 0.0059(6) 0.0009(5) C1 0.0357(11) 0.0155(8) 0.0233(9) -0.0042(7) 0.0177(8) -0.0041(8) C2 0.0283(10) 0.0143(8) 0.0233(9) 0.0036(7) 0.0147(8) 0.0076(7) C3 0.0256(10) 0.0298(10) 0.0283(10) 0.0038(8) 0.0135(8) 0.0028(8) C4 0.0342(11) 0.0201(9) 0.0284(9) -0.0007(7) 0.0184(9) -0.0051(8) C5 0.0416(12) 0.0127(8) 0.0222(9) 0.0034(7) 0.0189(8) 0.0019(8) C6 0.0377(12) 0.0293(10) 0.0217(9) 0.0140(8) 0.0138(9) 0.0148(9) C7 0.0334(12) 0.0529(14) 0.0175(9) 0.0066(9) 0.0048(8) 0.0021(10) C8 0.0361(12) 0.0369(11) 0.0195(9) -0.0080(8) 0.0111(8) -0.0108(9) C9 0.0181(8) 0.0132(7) 0.0153(7) 0.0013(6) 0.0038(6) 0.0007(6) C10 0.0204(9) 0.0135(8) 0.0189(8) -0.0013(6) 0.0058(7) 0.0018(6) C11 0.0170(8) 0.0160(8) 0.0167(8) -0.0006(6) 0.0049(7) 0.0031(6) C12 0.0149(8) 0.0135(7) 0.0178(7) -0.0005(6) 0.0043(6) -0.0007(6) C13 0.0219(9) 0.0175(8) 0.0163(7) 0.0015(6) 0.0088(7) -0.0042(7) C14 0.0262(10) 0.0177(8) 0.0166(8) 0.0040(6) 0.0079(7) -0.0012(7) C15 0.0193(8) 0.0118(7) 0.0127(7) -0.0001(6) 0.0052(6) -0.0002(6) C16 0.0216(9) 0.0152(8) 0.0169(8) -0.0022(6) 0.0067(7) -0.0016(7) C17 0.0222(10) 0.0235(9) 0.0307(10) 0.0075(8) 0.0058(8) -0.0016(8) C18 0.0204(10) 0.0404(12) 0.0447(12) 0.0072(10) 0.0086(9) -0.0037(9) C19 0.0308(12) 0.0355(12) 0.0432(12) 0.0000(10) 0.0171(10) -0.0144(9) C20 0.0441(13) 0.0181(9) 0.0485(13) 0.0047(9) 0.0231(11) -0.0063(9) C21 0.0311(11) 0.0167(9) 0.0373(11) 0.0031(8) 0.0143(9) 0.0031(8) C22 0.0191(9) 0.0149(8) 0.0230(8) -0.0038(6) 0.0097(7) -0.0004(6) C23 0.0199(9) 0.0176(8) 0.0238(9) -0.0033(7) 0.0060(7) -0.0019(7) C24 0.0183(9) 0.0245(10) 0.0396(11) -0.0071(8) 0.0094(8) 0.0002(7) C25 0.0290(11) 0.0253(10) 0.0439(12) -0.0073(9) 0.0236(10) -0.0030(8) C26 0.0448(13) 0.0302(11) 0.0348(11) 0.0058(9) 0.0265(10) 0.0064(9) C27 0.0316(11) 0.0280(10) 0.0311(10) 0.0061(8) 0.0157(9) 0.0100(8) C28 0.0189(8) 0.0139(8) 0.0149(7) 0.0024(6) 0.0060(6) 0.0032(6) C29 0.0219(9) 0.0156(8) 0.0132(7) 0.0016(6) 0.0049(7) 0.0016(6) C30 0.0245(10) 0.0170(8) 0.0237(9) -0.0045(7) 0.0047(7) 0.0011(7) C31 0.0201(9) 0.0216(9) 0.0166(8) -0.0007(7) 0.0030(7) 0.0014(7) C32 0.0267(10) 0.0220(9) 0.0199(8) 0.0003(7) 0.0075(7) 0.0077(7) C33 0.0308(11) 0.0339(11) 0.0361(11) -0.0090(9) 0.0088(9) 0.0111(9) C34 0.0321(11) 0.0147(8) 0.0236(9) -0.0017(7) 0.0086(8) 0.0042(7) C35 0.0254(9) 0.0141(8) 0.0183(8) 0.0024(6) 0.0057(7) -0.0002(7) C36 0.0300(11) 0.0159(9) 0.0327(10) -0.0036(7) 0.0060(8) -0.0041(7) B1 0.0207(10) 0.0131(8) 0.0150(8) 0.0007(7) 0.0035(7) -0.0003(7) C37 0.0193(9) 0.0140(8) 0.0172(8) -0.0013(6) 0.0018(7) -0.0021(6) C38 0.0189(9) 0.0166(8) 0.0169(8) 0.0005(6) 0.0028(7) -0.0015(7) C39 0.0226(9) 0.0153(8) 0.0211(8) 0.0019(6) 0.0024(7) -0.0010(7) C40 0.0278(10) 0.0147(8) 0.0268(9) -0.0018(7) 0.0070(8) 0.0028(7) C41 0.0339(11) 0.0212(9) 0.0206(8) -0.0035(7) 0.0104(8) 0.0015(8) C42 0.0316(10) 0.0153(8) 0.0176(8) 0.0020(6) 0.0060(7) 0.0013(7) C43 0.0186(9) 0.0127(7) 0.0179(8) -0.0011(6) 0.0043(7) 0.0020(6) C44 0.0217(9) 0.0153(8) 0.0220(8) 0.0028(7) 0.0011(7) 0.0023(7) C45 0.0214(9) 0.0147(8) 0.0269(9) -0.0017(7) 0.0055(7) -0.0009(7) C46 0.0269(10) 0.0123(8) 0.0219(8) -0.0014(6) 0.0105(7) -0.0005(7) C47 0.0267(9) 0.0155(8) 0.0153(8) 0.0009(6) 0.0051(7) 0.0034(7) C48 0.0186(9) 0.0172(8) 0.0169(8) -0.0018(6) 0.0038(7) 0.0011(6) C49 0.0227(9) 0.0166(8) 0.0121(7) 0.0024(6) 0.0041(7) -0.0022(7) C50 0.0234(9) 0.0202(8) 0.0168(8) 0.0010(7) 0.0067(7) -0.0023(7) C51 0.0221(10) 0.0301(10) 0.0203(8) 0.0057(7) 0.0075(7) -0.0001(8) C52 0.0235(10) 0.0350(11) 0.0175(8) 0.0037(7) 0.0039(7) -0.0120(8) C53 0.0357(11) 0.0236(9) 0.0177(8) -0.0007(7) 0.0056(8) -0.0123(8) C54 0.0299(10) 0.0177(8) 0.0165(8) 0.0012(6) 0.0043(7) -0.0033(7) C55 0.0168(8) 0.0164(8) 0.0161(8) 0.0005(6) -0.0001(6) 0.0050(6) C56 0.0203(9) 0.0220(9) 0.0190(8) -0.0009(7) 0.0029(7) 0.0028(7) C57 0.0240(10) 0.0314(10) 0.0195(8) 0.0029(7) 0.0071(7) 0.0069(8) C58 0.0294(11) 0.0381(11) 0.0173(8) -0.0053(8) 0.0037(8) 0.0115(9) C59 0.0298(11) 0.0225(9) 0.0236(9) -0.0087(7) -0.0001(8) 0.0076(8) C60 0.0243(10) 0.0176(8) 0.0204(8) -0.0007(7) 0.0014(7) 0.0060(7) _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 C15 2.0487(16) . ? Rh1 C2 2.1301(17) . ? Rh1 N1 2.1433(14) . ? Rh1 C1 2.1459(18) . ? Rh1 C6 2.1974(18) . ? Rh1 C5 2.2378(18) . ? N1 C9 1.348(2) . ? N1 N2 1.3670(19) . ? N2 C11 1.355(2) . ? N2 C12 1.453(2) . ? N3 C15 1.361(2) . ? N3 C13 1.390(2) . ? N3 C12 1.456(2) . ? N4 C15 1.365(2) . ? N4 C14 1.395(2) . ? N4 C28 1.445(2) . ? C1 C2 1.387(3) . ? C1 C8 1.524(3) . ? C1 H1 0.92(2) . ? C2 C3 1.504(3) . ? C2 H2 0.93(2) . ? C3 C4 1.528(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.516(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.372(3) . ? C5 H5 0.94(2) . ? C6 C7 1.508(3) . ? C6 H6 0.91(2) . ? C7 C8 1.521(3) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.406(2) . ? C9 C16 1.470(2) . ? C10 C11 1.372(2) . ? C10 H10 0.9500 . ? C11 C22 1.479(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.344(3) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C16 C17 1.391(3) . ? C16 C21 1.392(2) . ? C17 C18 1.390(3) . ? C17 H17 0.9500 . ? C18 C19 1.383(3) . ? C18 H18 0.9500 . ? C19 C20 1.385(3) . ? C19 H19 0.9500 . ? C20 C21 1.381(3) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C27 1.389(3) . ? C22 C23 1.393(2) . ? C23 C24 1.387(3) . ? C23 H23 0.9500 . ? C24 C25 1.383(3) . ? C24 H24 0.9500 . ? C25 C26 1.382(3) . ? C25 H25 0.9500 . ? C26 C27 1.392(3) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C29 1.396(2) . ? C28 C35 1.402(2) . ? C29 C31 1.390(2) . ? C29 C30 1.505(2) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.393(2) . ? C31 H31 0.9500 . ? C32 C34 1.392(3) . ? C32 C33 1.513(3) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.393(3) . ? C34 H34 0.9500 . ? C35 C36 1.509(3) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? B1 C43 1.643(3) . ? B1 C49 1.647(3) . ? B1 C55 1.651(3) . ? B1 C37 1.652(3) . ? C37 C38 1.404(2) . ? C37 C42 1.404(2) . ? C38 C39 1.400(2) . ? C38 H38 0.9500 . ? C39 C40 1.386(3) . ? C39 H39 0.9500 . ? C40 C41 1.392(3) . ? C40 H40 0.9500 . ? C41 C42 1.389(3) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.404(2) . ? C43 C44 1.411(2) . ? C44 C45 1.388(3) . ? C44 H44 0.9500 . ? C45 C46 1.393(2) . ? C45 H45 0.9500 . ? C46 C47 1.386(3) . ? C46 H46 0.9500 . ? C47 C48 1.397(2) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C54 1.403(2) . ? C49 C50 1.409(2) . ? C50 C51 1.390(3) . ? C50 H50 0.9500 . ? C51 C52 1.388(3) . ? C51 H51 0.9500 . ? C52 C53 1.378(3) . ? C52 H52 0.9500 . ? C53 C54 1.394(3) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C60 1.404(2) . ? C55 C56 1.406(3) . ? C56 C57 1.394(3) . ? C56 H56 0.9500 . ? C57 C58 1.383(3) . ? C57 H57 0.9500 . ? C58 C59 1.379(3) . ? C58 H58 0.9500 . ? C59 C60 1.402(3) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? 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 C15 Rh1 C2 96.41(7) . . ? C15 Rh1 N1 85.43(6) . . ? C2 Rh1 N1 158.25(7) . . ? C15 Rh1 C1 94.04(7) . . ? C2 Rh1 C1 37.85(7) . . ? N1 Rh1 C1 163.87(7) . . ? C15 Rh1 C6 150.99(8) . . ? C2 Rh1 C6 96.22(7) . . ? N1 Rh1 C6 92.29(7) . . ? C1 Rh1 C6 80.36(8) . . ? C15 Rh1 C5 172.97(7) . . ? C2 Rh1 C5 81.02(7) . . ? N1 Rh1 C5 94.55(6) . . ? C1 Rh1 C5 87.93(7) . . ? C6 Rh1 C5 36.03(8) . . ? C9 N1 N2 104.98(13) . . ? C9 N1 Rh1 136.16(12) . . ? N2 N1 Rh1 118.78(10) . . ? C11 N2 N1 111.72(13) . . ? C11 N2 C12 129.06(15) . . ? N1 N2 C12 118.62(13) . . ? C15 N3 C13 112.50(14) . . ? C15 N3 C12 121.93(14) . . ? C13 N3 C12 125.57(15) . . ? C15 N4 C14 111.09(14) . . ? C15 N4 C28 127.10(14) . . ? C14 N4 C28 121.81(14) . . ? C2 C1 C8 123.03(18) . . ? C2 C1 Rh1 70.46(10) . . ? C8 C1 Rh1 114.07(13) . . ? C2 C1 H1 116.7(13) . . ? C8 C1 H1 115.8(13) . . ? Rh1 C1 H1 105.8(13) . . ? C1 C2 C3 126.11(17) . . ? C1 C2 Rh1 71.69(11) . . ? C3 C2 Rh1 109.38(12) . . ? C1 C2 H2 119.3(14) . . ? C3 C2 H2 111.6(14) . . ? Rh1 C2 H2 107.4(14) . . ? C2 C3 C4 114.67(17) . . ? C2 C3 H3A 108.6 . . ? C4 C3 H3A 108.6 . . ? C2 C3 H3B 108.6 . . ? C4 C3 H3B 108.6 . . ? H3A C3 H3B 107.6 . . ? C5 C4 C3 112.29(15) . . ? C5 C4 H4A 109.1 . . ? C3 C4 H4A 109.1 . . ? C5 C4 H4B 109.1 . . ? C3 C4 H4B 109.1 . . ? H4A C4 H4B 107.9 . . ? C6 C5 C4 125.73(18) . . ? C6 C5 Rh1 70.38(11) . . ? C4 C5 Rh1 110.90(12) . . ? C6 C5 H5 116.0(15) . . ? C4 C5 H5 115.4(15) . . ? Rh1 C5 H5 105.4(14) . . ? C5 C6 C7 125.83(19) . . ? C5 C6 Rh1 73.59(11) . . ? C7 C6 Rh1 108.59(13) . . ? C5 C6 H6 117.6(15) . . ? C7 C6 H6 114.9(15) . . ? Rh1 C6 H6 101.0(15) . . ? C6 C7 C8 113.02(17) . . ? C6 C7 H7A 109.0 . . ? C8 C7 H7A 109.0 . . ? C6 C7 H7B 109.0 . . ? C8 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? C7 C8 C1 111.52(16) . . ? C7 C8 H8A 109.3 . . ? C1 C8 H8A 109.3 . . ? C7 C8 H8B 109.3 . . ? C1 C8 H8B 109.3 . . ? H8A C8 H8B 108.0 . . ? N1 C9 C10 110.35(15) . . ? N1 C9 C16 123.07(15) . . ? C10 C9 C16 126.47(15) . . ? C11 C10 C9 105.96(15) . . ? C11 C10 H10 127.0 . . ? C9 C10 H10 127.0 . . ? N2 C11 C10 106.93(15) . . ? N2 C11 C22 124.19(15) . . ? C10 C11 C22 128.77(15) . . ? N2 C12 N3 109.65(13) . . ? N2 C12 H12A 109.7 . . ? N3 C12 H12A 109.7 . . ? N2 C12 H12B 109.7 . . ? N3 C12 H12B 109.7 . . ? H12A C12 H12B 108.2 . . ? C14 C13 N3 105.75(15) . . ? C14 C13 H13 127.1 . . ? N3 C13 H13 127.1 . . ? C13 C14 N4 107.39(15) . . ? C13 C14 H14 126.3 . . ? N4 C14 H14 126.3 . . ? N3 C15 N4 103.27(14) . . ? N3 C15 Rh1 118.28(11) . . ? N4 C15 Rh1 138.43(13) . . ? C17 C16 C21 119.29(17) . . ? C17 C16 C9 120.65(16) . . ? C21 C16 C9 120.06(17) . . ? C18 C17 C16 119.87(18) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C19 C18 C17 120.5(2) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C18 C19 C20 119.6(2) . . ? C18 C19 H19 120.2 . . ? C20 C19 H19 120.2 . . ? C21 C20 C19 120.30(19) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? C20 C21 C16 120.39(19) . . ? C20 C21 H21 119.8 . . ? C16 C21 H21 119.8 . . ? C27 C22 C23 119.41(17) . . ? C27 C22 C11 120.60(16) . . ? C23 C22 C11 119.62(16) . . ? C24 C23 C22 119.91(18) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C25 C24 C23 120.39(19) . . ? C25 C24 H24 119.8 . . ? C23 C24 H24 119.8 . . ? C26 C25 C24 120.10(19) . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C25 C26 C27 119.79(19) . . ? C25 C26 H26 120.1 . . ? C27 C26 H26 120.1 . . ? C22 C27 C26 120.40(19) . . ? C22 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C29 C28 C35 122.17(16) . . ? C29 C28 N4 119.89(15) . . ? C35 C28 N4 117.94(15) . . ? C31 C29 C28 117.72(16) . . ? C31 C29 C30 120.38(16) . . ? C28 C29 C30 121.85(16) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 C32 122.20(17) . . ? C29 C31 H31 118.9 . . ? C32 C31 H31 118.9 . . ? C34 C32 C31 118.20(17) . . ? C34 C32 C33 121.15(17) . . ? C31 C32 C33 120.63(18) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 C35 122.04(16) . . ? C32 C34 H34 119.0 . . ? C35 C34 H34 119.0 . . ? C34 C35 C28 117.64(16) . . ? C34 C35 C36 120.35(16) . . ? C28 C35 C36 121.99(16) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C43 B1 C49 111.62(13) . . ? C43 B1 C55 110.93(14) . . ? C49 B1 C55 106.32(14) . . ? C43 B1 C37 107.29(15) . . ? C49 B1 C37 108.37(13) . . ? C55 B1 C37 112.34(13) . . ? C38 C37 C42 114.77(16) . . ? C38 C37 B1 126.05(16) . . ? C42 C37 B1 118.97(15) . . ? C39 C38 C37 122.81(17) . . ? C39 C38 H38 118.6 . . ? C37 C38 H38 118.6 . . ? C40 C39 C38 120.05(16) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C39 C40 C41 119.08(17) . . ? C39 C40 H40 120.5 . . ? C41 C40 H40 120.5 . . ? C42 C41 C40 119.66(17) . . ? C42 C41 H41 120.2 . . ? C40 C41 H41 120.2 . . ? C41 C42 C37 123.57(16) . . ? C41 C42 H42 118.2 . . ? C37 C42 H42 118.2 . . ? C48 C43 C44 114.79(16) . . ? C48 C43 B1 125.06(15) . . ? C44 C43 B1 120.13(15) . . ? C45 C44 C43 123.01(16) . . ? C45 C44 H44 118.5 . . ? C43 C44 H44 118.5 . . ? C44 C45 C46 120.37(17) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C47 C46 C45 118.52(16) . . ? C47 C46 H46 120.7 . . ? C45 C46 H46 120.7 . . ? C46 C47 C48 120.37(16) . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C47 C48 C43 122.93(17) . . ? C47 C48 H48 118.5 . . ? C43 C48 H48 118.5 . . ? C54 C49 C50 115.15(16) . . ? C54 C49 B1 123.87(16) . . ? C50 C49 B1 120.96(15) . . ? C51 C50 C49 122.73(17) . . ? C51 C50 H50 118.6 . . ? C49 C50 H50 118.6 . . ? C52 C51 C50 119.96(18) . . ? C52 C51 H51 120.0 . . ? C50 C51 H51 120.0 . . ? C53 C52 C51 119.17(17) . . ? C53 C52 H52 120.4 . . ? C51 C52 H52 120.4 . . ? C52 C53 C54 120.35(18) . . ? C52 C53 H53 119.8 . . ? C54 C53 H53 119.8 . . ? C53 C54 C49 122.58(18) . . ? C53 C54 H54 118.7 . . ? C49 C54 H54 118.7 . . ? C60 C55 C56 115.49(16) . . ? C60 C55 B1 124.75(16) . . ? C56 C55 B1 119.75(15) . . ? C57 C56 C55 122.60(17) . . ? C57 C56 H56 118.7 . . ? C55 C56 H56 118.7 . . ? C58 C57 C56 120.25(19) . . ? C58 C57 H57 119.9 . . ? C56 C57 H57 119.9 . . ? C59 C58 C57 119.01(18) . . ? C59 C58 H58 120.5 . . ? C57 C58 H58 120.5 . . ? C58 C59 C60 120.57(17) . . ? C58 C59 H59 119.7 . . ? C60 C59 H59 119.7 . . ? C59 C60 C55 122.02(18) . . ? C59 C60 H60 119.0 . . ? C55 C60 H60 119.0 . . ? 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 C15 Rh1 N1 C9 144.10(16) . . . . ? C2 Rh1 N1 C9 48.2(3) . . . . ? C1 Rh1 N1 C9 -127.2(2) . . . . ? C6 Rh1 N1 C9 -64.88(17) . . . . ? C5 Rh1 N1 C9 -28.85(17) . . . . ? C15 Rh1 N1 N2 -39.75(12) . . . . ? C2 Rh1 N1 N2 -135.60(16) . . . . ? C1 Rh1 N1 N2 49.0(3) . . . . ? C6 Rh1 N1 N2 111.28(12) . . . . ? C5 Rh1 N1 N2 147.31(12) . . . . ? C9 N1 N2 C11 2.02(17) . . . . ? Rh1 N1 N2 C11 -175.22(10) . . . . ? C9 N1 N2 C12 173.99(14) . . . . ? Rh1 N1 N2 C12 -3.26(18) . . . . ? C15 Rh1 C1 C2 -95.25(11) . . . . ? N1 Rh1 C1 C2 177.22(19) . . . . ? C6 Rh1 C1 C2 113.43(12) . . . . ? C5 Rh1 C1 C2 77.99(12) . . . . ? C15 Rh1 C1 C8 146.39(15) . . . . ? C2 Rh1 C1 C8 -118.35(19) . . . . ? N1 Rh1 C1 C8 58.9(3) . . . . ? C6 Rh1 C1 C8 -4.92(15) . . . . ? C5 Rh1 C1 C8 -40.36(15) . . . . ? C8 C1 C2 C3 5.6(3) . . . . ? Rh1 C1 C2 C3 -101.03(18) . . . . ? C8 C1 C2 Rh1 106.59(18) . . . . ? C15 Rh1 C2 C1 88.34(11) . . . . ? N1 Rh1 C2 C1 -177.92(14) . . . . ? C6 Rh1 C2 C1 -65.49(12) . . . . ? C5 Rh1 C2 C1 -98.27(12) . . . . ? C15 Rh1 C2 C3 -148.86(13) . . . . ? N1 Rh1 C2 C3 -55.1(2) . . . . ? C1 Rh1 C2 C3 122.80(18) . . . . ? C6 Rh1 C2 C3 57.31(14) . . . . ? C5 Rh1 C2 C3 24.53(13) . . . . ? C1 C2 C3 C4 42.3(3) . . . . ? Rh1 C2 C3 C4 -38.7(2) . . . . ? C2 C3 C4 C5 32.4(2) . . . . ? C3 C4 C5 C6 -90.5(2) . . . . ? C3 C4 C5 Rh1 -10.1(2) . . . . ? C2 Rh1 C5 C6 113.81(13) . . . . ? N1 Rh1 C5 C6 -87.64(12) . . . . ? C1 Rh1 C5 C6 76.40(13) . . . . ? C2 Rh1 C5 C4 -8.02(13) . . . . ? N1 Rh1 C5 C4 150.52(13) . . . . ? C1 Rh1 C5 C4 -45.44(14) . . . . ? C6 Rh1 C5 C4 -121.84(19) . . . . ? C4 C5 C6 C7 0.7(3) . . . . ? Rh1 C5 C6 C7 -101.38(19) . . . . ? C4 C5 C6 Rh1 102.13(17) . . . . ? C15 Rh1 C6 C5 179.28(12) . . . . ? C2 Rh1 C6 C5 -65.37(13) . . . . ? N1 Rh1 C6 C5 94.58(12) . . . . ? C1 Rh1 C6 C5 -99.86(13) . . . . ? C15 Rh1 C6 C7 -57.7(2) . . . . ? C2 Rh1 C6 C7 57.65(16) . . . . ? N1 Rh1 C6 C7 -142.40(15) . . . . ? C1 Rh1 C6 C7 23.15(15) . . . . ? C5 Rh1 C6 C7 123.0(2) . . . . ? C5 C6 C7 C8 44.3(3) . . . . ? Rh1 C6 C7 C8 -38.5(2) . . . . ? C6 C7 C8 C1 35.4(3) . . . . ? C2 C1 C8 C7 -96.0(2) . . . . ? Rh1 C1 C8 C7 -14.4(2) . . . . ? N2 N1 C9 C10 -2.44(17) . . . . ? Rh1 N1 C9 C10 174.07(12) . . . . ? N2 N1 C9 C16 173.89(15) . . . . ? Rh1 N1 C9 C16 -9.6(3) . . . . ? N1 C9 C10 C11 2.02(19) . . . . ? C16 C9 C10 C11 -174.16(16) . . . . ? N1 N2 C11 C10 -0.81(19) . . . . ? C12 N2 C11 C10 -171.71(15) . . . . ? N1 N2 C11 C22 -177.18(15) . . . . ? C12 N2 C11 C22 11.9(3) . . . . ? C9 C10 C11 N2 -0.71(18) . . . . ? C9 C10 C11 C22 175.45(17) . . . . ? C11 N2 C12 N3 -129.12(17) . . . . ? N1 N2 C12 N3 60.51(18) . . . . ? C15 N3 C12 N2 -61.54(19) . . . . ? C13 N3 C12 N2 117.98(17) . . . . ? C15 N3 C13 C14 -0.55(19) . . . . ? C12 N3 C13 C14 179.90(15) . . . . ? N3 C13 C14 N4 0.60(19) . . . . ? C15 N4 C14 C13 -0.5(2) . . . . ? C28 N4 C14 C13 180.00(15) . . . . ? C13 N3 C15 N4 0.24(18) . . . . ? C12 N3 C15 N4 179.82(14) . . . . ? C13 N3 C15 Rh1 -178.48(11) . . . . ? C12 N3 C15 Rh1 1.1(2) . . . . ? C14 N4 C15 N3 0.14(18) . . . . ? C28 N4 C15 N3 179.63(15) . . . . ? C14 N4 C15 Rh1 178.45(14) . . . . ? C28 N4 C15 Rh1 -2.1(3) . . . . ? C2 Rh1 C15 N3 -161.70(12) . . . . ? N1 Rh1 C15 N3 40.08(12) . . . . ? C1 Rh1 C15 N3 -123.76(13) . . . . ? C6 Rh1 C15 N3 -46.4(2) . . . . ? C2 Rh1 C15 N4 20.17(19) . . . . ? N1 Rh1 C15 N4 -138.05(18) . . . . ? C1 Rh1 C15 N4 58.11(18) . . . . ? C6 Rh1 C15 N4 135.48(18) . . . . ? N1 C9 C16 C17 -46.5(2) . . . . ? C10 C9 C16 C17 129.22(19) . . . . ? N1 C9 C16 C21 133.56(18) . . . . ? C10 C9 C16 C21 -50.7(2) . . . . ? C21 C16 C17 C18 -3.1(3) . . . . ? C9 C16 C17 C18 176.94(18) . . . . ? C16 C17 C18 C19 1.6(3) . . . . ? C17 C18 C19 C20 0.3(4) . . . . ? C18 C19 C20 C21 -0.6(3) . . . . ? C19 C20 C21 C16 -1.0(3) . . . . ? C17 C16 C21 C20 2.8(3) . . . . ? C9 C16 C21 C20 -177.23(18) . . . . ? N2 C11 C22 C27 72.8(2) . . . . ? C10 C11 C22 C27 -102.8(2) . . . . ? N2 C11 C22 C23 -114.35(19) . . . . ? C10 C11 C22 C23 70.1(2) . . . . ? C27 C22 C23 C24 -0.3(3) . . . . ? C11 C22 C23 C24 -173.24(16) . . . . ? C22 C23 C24 C25 0.5(3) . . . . ? C23 C24 C25 C26 -0.2(3) . . . . ? C24 C25 C26 C27 -0.3(3) . . . . ? C23 C22 C27 C26 -0.2(3) . . . . ? C11 C22 C27 C26 172.70(18) . . . . ? C25 C26 C27 C22 0.5(3) . . . . ? C15 N4 C28 C29 71.7(2) . . . . ? C14 N4 C28 C29 -108.88(19) . . . . ? C15 N4 C28 C35 -108.95(19) . . . . ? C14 N4 C28 C35 70.5(2) . . . . ? C35 C28 C29 C31 0.1(2) . . . . ? N4 C28 C29 C31 179.48(15) . . . . ? C35 C28 C29 C30 177.87(16) . . . . ? N4 C28 C29 C30 -2.8(2) . . . . ? C28 C29 C31 C32 -1.3(3) . . . . ? C30 C29 C31 C32 -179.05(17) . . . . ? C29 C31 C32 C34 1.3(3) . . . . ? C29 C31 C32 C33 179.57(18) . . . . ? C31 C32 C34 C35 -0.1(3) . . . . ? C33 C32 C34 C35 -178.38(18) . . . . ? C32 C34 C35 C28 -1.0(3) . . . . ? C32 C34 C35 C36 177.78(17) . . . . ? C29 C28 C35 C34 1.0(3) . . . . ? N4 C28 C35 C34 -178.39(15) . . . . ? C29 C28 C35 C36 -177.79(17) . . . . ? N4 C28 C35 C36 2.9(2) . . . . ? C43 B1 C37 C38 142.66(17) . . . . ? C49 B1 C37 C38 -96.68(19) . . . . ? C55 B1 C37 C38 20.5(2) . . . . ? C43 B1 C37 C42 -42.9(2) . . . . ? C49 B1 C37 C42 77.80(19) . . . . ? C55 B1 C37 C42 -165.04(16) . . . . ? C42 C37 C38 C39 -1.9(3) . . . . ? B1 C37 C38 C39 172.74(16) . . . . ? C37 C38 C39 C40 -0.1(3) . . . . ? C38 C39 C40 C41 1.8(3) . . . . ? C39 C40 C41 C42 -1.2(3) . . . . ? C40 C41 C42 C37 -1.1(3) . . . . ? C38 C37 C42 C41 2.6(3) . . . . ? B1 C37 C42 C41 -172.52(17) . . . . ? C49 B1 C43 C48 0.5(2) . . . . ? C55 B1 C43 C48 -117.90(18) . . . . ? C37 B1 C43 C48 119.05(18) . . . . ? C49 B1 C43 C44 -177.67(15) . . . . ? C55 B1 C43 C44 64.0(2) . . . . ? C37 B1 C43 C44 -59.1(2) . . . . ? C48 C43 C44 C45 1.5(3) . . . . ? B1 C43 C44 C45 179.84(16) . . . . ? C43 C44 C45 C46 -0.8(3) . . . . ? C44 C45 C46 C47 -0.1(3) . . . . ? C45 C46 C47 C48 0.2(3) . . . . ? C46 C47 C48 C43 0.7(3) . . . . ? C44 C43 C48 C47 -1.4(2) . . . . ? B1 C43 C48 C47 -179.68(16) . . . . ? C43 B1 C49 C54 122.98(17) . . . . ? C55 B1 C49 C54 -115.92(18) . . . . ? C37 B1 C49 C54 5.1(2) . . . . ? C43 B1 C49 C50 -58.9(2) . . . . ? C55 B1 C49 C50 62.18(19) . . . . ? C37 B1 C49 C50 -176.85(15) . . . . ? C54 C49 C50 C51 -3.0(2) . . . . ? B1 C49 C50 C51 178.73(16) . . . . ? C49 C50 C51 C52 2.7(3) . . . . ? C50 C51 C52 C53 -0.3(3) . . . . ? C51 C52 C53 C54 -1.5(3) . . . . ? C52 C53 C54 C49 1.1(3) . . . . ? C50 C49 C54 C53 1.1(3) . . . . ? B1 C49 C54 C53 179.32(16) . . . . ? C43 B1 C55 C60 -4.2(2) . . . . ? C49 B1 C55 C60 -125.72(17) . . . . ? C37 B1 C55 C60 115.90(18) . . . . ? C43 B1 C55 C56 174.95(15) . . . . ? C49 B1 C55 C56 53.4(2) . . . . ? C37 B1 C55 C56 -65.0(2) . . . . ? C60 C55 C56 C57 -2.6(3) . . . . ? B1 C55 C56 C57 178.17(17) . . . . ? C55 C56 C57 C58 1.9(3) . . . . ? C56 C57 C58 C59 0.1(3) . . . . ? C57 C58 C59 C60 -1.2(3) . . . . ? C58 C59 C60 C55 0.4(3) . . . . ? C56 C55 C60 C59 1.5(3) . . . . ? B1 C55 C60 C59 -179.38(17) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.866 _refine_diff_density_min -0.771 _refine_diff_density_rms 0.071 # Attachment 'mp00301-16b.cif' data_mp00301 _database_code_depnum_ccdc_archive 'CCDC 724358' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H30 N4 Rh, C24 H20 B' _chemical_formula_sum 'C48 H50 B N4 Rh' _chemical_formula_weight 796.64 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21 _symmetry_space_group_name_Hall P2yb loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 16.1877(2) _cell_length_b 9.29080(10) _cell_length_c 26.4808(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.8420(10) _cell_angle_gamma 90.00 _cell_volume 3973.67(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 162874 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 35.631 _exptl_crystal_description piece _exptl_crystal_colour orange _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.332 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1664 _exptl_absorpt_coefficient_mu 0.469 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.732 _exptl_absorpt_correction_T_max 0.914 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 98011 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_sigmaI/netI 0.0429 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 35.00 _reflns_number_total 34298 _reflns_number_gt 31658 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect, KappaCCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP32 for windows (Farugia)' _computing_publication_material 'Ciftab (Sheldrick, 1997)' _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^)+(0.0285P)^2^+1.0295P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.017(7) _refine_ls_number_reflns 34298 _refine_ls_number_parameters 1001 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0301 _refine_ls_wR_factor_ref 0.0685 _refine_ls_wR_factor_gt 0.0665 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.005 _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 0.247379(6) 0.667338(11) 0.159375(3) 0.01462(2) Uani 1 1 d . . . N1 N 0.20254(7) 0.82892(14) 0.20671(4) 0.0177(2) Uani 1 1 d . . . N2 N 0.13554(8) 0.90841(14) 0.19014(5) 0.0187(2) Uani 1 1 d . . . N3 N 0.14655(8) 0.88526(14) 0.10200(5) 0.0193(2) Uani 1 1 d . . . N4 N 0.25620(8) 0.86098(14) 0.06183(4) 0.0187(2) Uani 1 1 d . . . C1 C 0.22499(12) 0.49140(17) 0.10961(6) 0.0260(3) Uani 1 1 d . . . H1 H 0.1976(14) 0.531(3) 0.0768(9) 0.031 Uiso 1 1 d . . . C2 C 0.31095(11) 0.51103(17) 0.11682(6) 0.0251(3) Uani 1 1 d . . . H2 H 0.3338(14) 0.564(3) 0.0919(8) 0.030 Uiso 1 1 d . . . C3 C 0.36751(12) 0.41241(19) 0.14978(7) 0.0301(3) Uani 1 1 d . . . H3A H 0.4219 0.4059 0.1349 0.036 Uiso 1 1 calc R . . H3B H 0.3432 0.3146 0.1495 0.036 Uiso 1 1 calc R . . C4 C 0.38081(11) 0.4642(2) 0.20476(7) 0.0291(3) Uani 1 1 d . . . H4A H 0.3918 0.3798 0.2270 0.035 Uiso 1 1 calc R . . H4B H 0.4303 0.5269 0.2078 0.035 Uiso 1 1 calc R . . C5 C 0.30801(10) 0.54595(18) 0.22286(6) 0.0234(3) Uani 1 1 d . . . H5 H 0.3190(13) 0.622(2) 0.2497(8) 0.028 Uiso 1 1 d . . . C6 C 0.22689(11) 0.50159(18) 0.21653(6) 0.0250(3) Uani 1 1 d . . . H6 H 0.1895(14) 0.548(3) 0.2372(8) 0.030 Uiso 1 1 d . . . C7 C 0.19890(12) 0.36131(19) 0.19199(7) 0.0329(4) Uani 1 1 d . . . H7A H 0.1506 0.3242 0.2090 0.039 Uiso 1 1 calc R . . H7B H 0.2440 0.2897 0.1967 0.039 Uiso 1 1 calc R . . C8 C 0.17498(13) 0.37830(19) 0.13491(8) 0.0350(4) Uani 1 1 d . . . H8A H 0.1826 0.2847 0.1180 0.042 Uiso 1 1 calc R . . H8B H 0.1156 0.4039 0.1303 0.042 Uiso 1 1 calc R . . C9 C 0.22891(9) 0.88782(17) 0.25104(5) 0.0213(3) Uani 1 1 d . . . H9 H 0.2756 0.8555 0.2715 0.026 Uiso 1 1 calc R . . C10 C 0.17844(10) 1.00335(18) 0.26313(6) 0.0254(3) Uani 1 1 d . . . H10 H 0.1838 1.0623 0.2925 0.030 Uiso 1 1 calc R . . C11 C 0.11956(10) 1.01334(16) 0.22348(6) 0.0224(3) Uani 1 1 d . . . H11 H 0.0757 1.0814 0.2201 0.027 Uiso 1 1 calc R . . C12 C 0.09098(9) 0.87051(18) 0.14267(5) 0.0212(3) Uani 1 1 d . . . H12A H 0.0426 0.9348 0.1364 0.025 Uiso 1 1 calc R . . H12B H 0.0707 0.7701 0.1442 0.025 Uiso 1 1 calc R . . C13 C 0.14025(10) 0.98530(18) 0.06313(6) 0.0251(3) Uani 1 1 d . . . H13 H 0.0964 1.0517 0.0560 0.030 Uiso 1 1 calc R . . C14 C 0.20898(11) 0.96944(18) 0.03747(6) 0.0251(3) Uani 1 1 d . . . H14 H 0.2226 1.0220 0.0084 0.030 Uiso 1 1 calc R . . C15 C 0.21829(9) 0.80845(15) 0.10209(5) 0.0163(2) Uani 1 1 d . . . C16 C 0.33836(9) 0.82717(16) 0.04784(5) 0.0190(2) Uani 1 1 d . . . C17 C 0.40633(10) 0.88436(17) 0.07677(6) 0.0235(3) Uani 1 1 d . . . C18 C 0.39512(13) 0.9670(2) 0.12483(7) 0.0372(4) Uani 1 1 d . . . H18A H 0.4478 1.0118 0.1366 0.056 Uiso 1 1 d R . . H18B H 0.3772 0.9012 0.1509 0.056 Uiso 1 1 d R . . H18C H 0.3531 1.0419 0.1183 0.056 Uiso 1 1 d R . . C19 C 0.48500(10) 0.8619(2) 0.05987(6) 0.0274(3) Uani 1 1 d . . . H19 H 0.5318 0.8993 0.0791 0.033 Uiso 1 1 calc R . . C20 C 0.49696(10) 0.78601(19) 0.01545(6) 0.0259(3) Uani 1 1 d . . . C21 C 0.58224(10) 0.7695(3) -0.00362(7) 0.0387(4) Uani 1 1 d . . . H21A H 0.5876 0.8329 -0.0328 0.058 Uiso 1 1 d R . . H21B H 0.5905 0.6694 -0.0138 0.058 Uiso 1 1 d R . . H21C H 0.6240 0.7954 0.0233 0.058 Uiso 1 1 d R . . C22 C 0.42806(10) 0.72662(18) -0.01123(6) 0.0238(3) Uani 1 1 d . . . H22 H 0.4358 0.6717 -0.0408 0.029 Uiso 1 1 calc R . . C23 C 0.34783(9) 0.74543(17) 0.00420(5) 0.0201(2) Uani 1 1 d . . . C24 C 0.27520(9) 0.6786(2) -0.02564(5) 0.0256(3) Uani 1 1 d . . . H24A H 0.2313 0.6575 -0.0030 0.038 Uiso 1 1 d R . . H24B H 0.2928 0.5892 -0.0414 0.038 Uiso 1 1 d R . . H24C H 0.2542 0.7457 -0.0520 0.038 Uiso 1 1 d R . . B1 B 0.30690(8) 0.06959(15) 0.40807(5) 0.0129(2) Uani 1 1 d . . . C49 C 0.35805(8) 0.00050(14) 0.36145(5) 0.0137(2) Uani 1 1 d . . . C50 C 0.38790(8) -0.14288(15) 0.36232(5) 0.0165(2) Uani 1 1 d . . . H50 H 0.3752 -0.2034 0.3897 0.020 Uiso 1 1 calc R . . C51 C 0.43520(9) -0.19932(16) 0.32473(6) 0.0209(3) Uani 1 1 d . . . H51 H 0.4546 -0.2957 0.3273 0.025 Uiso 1 1 calc R . . C52 C 0.45404(9) -0.11506(17) 0.28341(6) 0.0218(3) Uani 1 1 d . . . H52 H 0.4868 -0.1525 0.2580 0.026 Uiso 1 1 calc R . . C53 C 0.42385(9) 0.02454(16) 0.28033(5) 0.0200(2) Uani 1 1 d . . . H53 H 0.4352 0.0832 0.2522 0.024 Uiso 1 1 calc R . . C54 C 0.37678(8) 0.07946(15) 0.31832(5) 0.0162(2) Uani 1 1 d . . . H54 H 0.3564 0.1751 0.3148 0.019 Uiso 1 1 calc R . . C55 C 0.27328(8) 0.22888(13) 0.38963(5) 0.0145(2) Uani 1 1 d . . . C56 C 0.19061(8) 0.25468(16) 0.37192(5) 0.0164(2) Uani 1 1 d . . . H56 H 0.1511 0.1799 0.3746 0.020 Uiso 1 1 calc R . . C57 C 0.16417(10) 0.38617(16) 0.35050(5) 0.0214(3) Uani 1 1 d . . . H57 H 0.1078 0.3991 0.3390 0.026 Uiso 1 1 calc R . . C58 C 0.22021(11) 0.49723(16) 0.34608(5) 0.0233(3) Uani 1 1 d . . . H58 H 0.2030 0.5858 0.3309 0.028 Uiso 1 1 calc R . . C59 C 0.30232(11) 0.47758(16) 0.36423(6) 0.0236(3) Uani 1 1 d . . . H59 H 0.3410 0.5539 0.3622 0.028 Uiso 1 1 calc R . . C60 C 0.32765(9) 0.34601(15) 0.38538(5) 0.0191(2) Uani 1 1 d . . . H60 H 0.3839 0.3349 0.3974 0.023 Uiso 1 1 calc R . . C61 C 0.22624(8) -0.02797(14) 0.42101(5) 0.0132(2) Uani 1 1 d . . . C62 C 0.19564(8) -0.14665(15) 0.39295(5) 0.0164(2) Uani 1 1 d . . . H62 H 0.2236 -0.1763 0.3643 0.020 Uiso 1 1 calc R . . C63 C 0.12528(8) -0.22326(15) 0.40561(5) 0.0189(2) Uani 1 1 d . . . H63 H 0.1068 -0.3038 0.3858 0.023 Uiso 1 1 calc R . . C64 C 0.08254(8) -0.18199(15) 0.44689(6) 0.0186(2) Uani 1 1 d . . . H64 H 0.0354 -0.2345 0.4559 0.022 Uiso 1 1 calc R . . C65 C 0.11001(9) -0.06188(16) 0.47498(6) 0.0192(2) Uani 1 1 d . . . H65 H 0.0804 -0.0304 0.5027 0.023 Uiso 1 1 calc R . . C66 C 0.18061(8) 0.01185(15) 0.46238(5) 0.0168(2) Uani 1 1 d . . . H66 H 0.1988 0.0921 0.4824 0.020 Uiso 1 1 calc R . . C67 C 0.36527(8) 0.07971(15) 0.46193(5) 0.0149(2) Uani 1 1 d . . . C68 C 0.41147(9) -0.03774(15) 0.48197(5) 0.0187(2) Uani 1 1 d . . . H68 H 0.4132 -0.1231 0.4623 0.022 Uiso 1 1 calc R . . C69 C 0.45502(9) -0.03512(17) 0.52944(6) 0.0225(3) Uani 1 1 d . . . H69 H 0.4852 -0.1176 0.5413 0.027 Uiso 1 1 calc R . . C70 C 0.45433(10) 0.08712(19) 0.55918(6) 0.0257(3) Uani 1 1 d . . . H70 H 0.4841 0.0897 0.5913 0.031 Uiso 1 1 calc R . . C71 C 0.40940(12) 0.20611(19) 0.54130(6) 0.0294(3) Uani 1 1 d . . . H71 H 0.4081 0.2908 0.5613 0.035 Uiso 1 1 calc R . . C72 C 0.36586(10) 0.20132(16) 0.49366(6) 0.0237(3) Uani 1 1 d . . . H72 H 0.3354 0.2839 0.4823 0.028 Uiso 1 1 calc R . . Rh2 Rh 0.188320(7) 0.759716(12) 0.607159(4) 0.01411(3) Uani 0.9369(4) 1 d P A 1 Rh2A Rh 0.16812(12) 0.7016(2) 0.61034(6) 0.01411(3) Uani 0.0631(4) 1 d P A 2 N5 N 0.15973(7) 0.59596(14) 0.55279(5) 0.0184(2) Uani 1 1 d . A 1 N6 N 0.20765(7) 0.58059(14) 0.51265(4) 0.0158(2) Uani 1 1 d . A 1 N7 N 0.33254(6) 0.67325(14) 0.55112(4) 0.01599(18) Uani 1 1 d . A 1 N8 N 0.37197(7) 0.66327(15) 0.62963(4) 0.01710(19) Uani 1 1 d . A 1 C25 C 0.21389(10) 0.98079(18) 0.62328(6) 0.0250(3) Uani 1 1 d . A 1 H25 H 0.2677(14) 1.008(2) 0.6089(8) 0.030 Uiso 1 1 d . B 1 C26 C 0.21771(10) 0.90518(19) 0.66884(6) 0.0253(3) Uani 1 1 d . A 1 H26 H 0.2745(14) 0.883(3) 0.6839(8) 0.030 Uiso 1 1 d . C 1 C27 C 0.15047(12) 0.9123(2) 0.70588(6) 0.0293(3) Uani 1 1 d . A 1 H27A H 0.1195 1.0037 0.7009 0.035 Uiso 1 1 calc R A 1 H27B H 0.1762 0.9116 0.7409 0.035 Uiso 1 1 calc R A 1 C28 C 0.09004(12) 0.7853(2) 0.69903(6) 0.0309(4) Uani 1 1 d . A 1 H28A H 0.1138 0.7008 0.7176 0.037 Uiso 1 1 calc R A 1 H28B H 0.0375 0.8106 0.7140 0.037 Uiso 1 1 calc R A 1 C29 C 0.07183(9) 0.74510(19) 0.64374(6) 0.0243(3) Uani 1 1 d . A 1 H29 H 0.0444(13) 0.657(3) 0.6323(8) 0.029 Uiso 1 1 d . D 1 C30 C 0.05850(9) 0.83852(18) 0.60345(6) 0.0220(3) Uani 1 1 d . A 1 H30 H 0.0344(13) 0.795(2) 0.5717(8) 0.026 Uiso 1 1 d . E 1 C31 C 0.05621(10) 1.00136(19) 0.60879(6) 0.0255(3) Uani 1 1 d . A 1 H31A H 0.0351 1.0258 0.6420 0.031 Uiso 1 1 calc R A 1 H31B H 0.0169 1.0411 0.5821 0.031 Uiso 1 1 calc R A 1 C32 C 0.14156(11) 1.07396(18) 0.60482(6) 0.0266(3) Uani 1 1 d . A 1 H32A H 0.1479 1.1000 0.5690 0.032 Uiso 1 1 calc R A 1 H32B H 0.1430 1.1641 0.6248 0.032 Uiso 1 1 calc R A 1 C33 C 0.10417(9) 0.48992(19) 0.54773(6) 0.0239(3) Uani 1 1 d . A 1 H33 H 0.0623 0.4724 0.5704 0.029 Uiso 1 1 calc R A 1 C34 C 0.11615(10) 0.40772(19) 0.50426(6) 0.0267(3) Uani 1 1 d . A 1 H34 H 0.0848 0.3269 0.4921 0.032 Uiso 1 1 calc R A 1 C35 C 0.18288(9) 0.46930(17) 0.48299(6) 0.0208(3) Uani 1 1 d . A 1 H35 H 0.2069 0.4389 0.4530 0.025 Uiso 1 1 calc R A 1 C36 C 0.27480(8) 0.68155(16) 0.50688(5) 0.0173(2) Uani 1 1 d . A 1 H36A H 0.3036 0.6579 0.4761 0.021 Uiso 1 1 calc R A 1 H36B H 0.2525 0.7805 0.5032 0.021 Uiso 1 1 calc R A 1 C37 C 0.41094(8) 0.61343(16) 0.55362(5) 0.0183(2) Uani 1 1 d . A 1 H37 H 0.4411 0.5829 0.5260 0.022 Uiso 1 1 calc R A 1 C38 C 0.43601(8) 0.60718(16) 0.60337(5) 0.0188(2) Uani 1 1 d . A 1 H38 H 0.4874 0.5714 0.6175 0.023 Uiso 1 1 calc R A 1 C39 C 0.30712(8) 0.70434(15) 0.59773(5) 0.0172(2) Uani 1 1 d . A 1 C40 C 0.37228(8) 0.65961(17) 0.68427(5) 0.0176(2) Uani 1 1 d . A 1 C41 C 0.33528(9) 0.54322(16) 0.70700(6) 0.0216(3) Uani 1 1 d . A 1 C42 C 0.29505(13) 0.4224(2) 0.67635(7) 0.0342(4) Uani 1 1 d . A 1 H42A H 0.2475 0.4597 0.6556 0.051 Uiso 1 1 d R A 1 H42B H 0.2764 0.3479 0.6992 0.051 Uiso 1 1 d R A 1 H42C H 0.3352 0.3808 0.6544 0.051 Uiso 1 1 d R A 1 C43 C 0.33764(10) 0.54062(18) 0.75995(6) 0.0244(3) Uani 1 1 d . A 1 H43 H 0.3131 0.4620 0.7764 0.029 Uiso 1 1 calc R A 1 C44 C 0.37500(9) 0.65033(18) 0.78921(5) 0.0230(3) Uani 1 1 d . A 1 C45 C 0.37674(11) 0.6467(2) 0.84623(6) 0.0319(4) Uani 1 1 d . A 1 H45A H 0.3333 0.7099 0.8578 0.048 Uiso 1 1 d R A 1 H45B H 0.4309 0.6799 0.8604 0.048 Uiso 1 1 d R A 1 H45C H 0.3671 0.5481 0.8575 0.048 Uiso 1 1 d R A 1 C46 C 0.41088(9) 0.76510(19) 0.76485(5) 0.0226(2) Uani 1 1 d . A 1 H46 H 0.4359 0.8408 0.7846 0.027 Uiso 1 1 calc R A 1 C47 C 0.41100(8) 0.77164(17) 0.71207(5) 0.0194(2) Uani 1 1 d . A 1 C48 C 0.45126(11) 0.89557(19) 0.68652(6) 0.0271(3) Uani 1 1 d . A 1 H48A H 0.5053 0.8653 0.6757 0.041 Uiso 1 1 d R A 1 H48B H 0.4587 0.9761 0.7103 0.041 Uiso 1 1 d R A 1 H48C H 0.4160 0.9261 0.6569 0.041 Uiso 1 1 d R A 1 B2 B 0.15427(9) 0.05458(16) 0.86497(5) 0.0154(2) Uani 1 1 d . F 1 C73 C 0.13528(8) -0.11796(15) 0.87311(5) 0.0169(2) Uani 1 1 d . F 1 C74 C 0.16692(10) -0.21784(15) 0.83952(5) 0.0214(3) Uani 1 1 d . F 1 H74 H 0.1996 -0.1832 0.8136 0.026 Uiso 1 1 calc R F 1 C75 C 0.15243(10) -0.36566(16) 0.84251(6) 0.0227(3) Uani 1 1 d . F 1 H75 H 0.1737 -0.4287 0.8183 0.027 Uiso 1 1 calc R F 1 C76 C 0.10690(9) -0.42095(16) 0.88086(6) 0.0208(2) Uani 1 1 d . F 1 H76 H 0.0973 -0.5215 0.8835 0.025 Uiso 1 1 calc R F 1 C77 C 0.07588(8) -0.32550(18) 0.91519(6) 0.0211(2) Uani 1 1 d . F 1 H77 H 0.0450 -0.3612 0.9418 0.025 Uiso 1 1 calc R F 1 C78 C 0.08961(9) -0.17717(16) 0.91116(6) 0.0192(2) Uani 1 1 d . F 1 H78 H 0.0672 -0.1145 0.9351 0.023 Uiso 1 1 calc R F 1 C79 C 0.13005(8) 0.15212(14) 0.91375(5) 0.0158(2) Uani 1 1 d . F 1 C80 C 0.04726(8) 0.15904(17) 0.92751(5) 0.0190(2) Uani 1 1 d . F 1 H80 H 0.0065 0.1041 0.9086 0.023 Uiso 1 1 calc R F 1 C81 C 0.02279(9) 0.24285(17) 0.96753(5) 0.0225(3) Uani 1 1 d . F 1 H81 H -0.0336 0.2439 0.9754 0.027 Uiso 1 1 calc R F 1 C82 C 0.08070(11) 0.32503(17) 0.99599(6) 0.0246(3) Uani 1 1 d . F 1 H82 H 0.0645 0.3815 1.0236 0.030 Uiso 1 1 calc R F 1 C83 C 0.16244(11) 0.32294(17) 0.98339(6) 0.0239(3) Uani 1 1 d . F 1 H83 H 0.2027 0.3787 1.0024 0.029 Uiso 1 1 calc R F 1 C84 C 0.18596(9) 0.23910(15) 0.94283(5) 0.0189(2) Uani 1 1 d . F 1 H84 H 0.2422 0.2411 0.9346 0.023 Uiso 1 1 calc R F 1 C85 C 0.25345(8) 0.07100(16) 0.85624(5) 0.0177(2) Uani 1 1 d . F 1 C86 C 0.31239(9) 0.02493(18) 0.89454(6) 0.0236(3) Uani 1 1 d . F 1 H86 H 0.2932 -0.0221 0.9234 0.028 Uiso 1 1 calc R F 1 C87 C 0.39714(10) 0.0450(2) 0.89209(8) 0.0305(4) Uani 1 1 d . F 1 H87 H 0.4343 0.0134 0.9191 0.037 Uiso 1 1 calc R F 1 C88 C 0.42746(11) 0.1113(2) 0.85008(8) 0.0349(4) Uani 1 1 d . F 1 H88 H 0.4850 0.1292 0.8487 0.042 Uiso 1 1 calc R F 1 C89 C 0.37198(10) 0.1510(2) 0.81011(7) 0.0319(4) Uani 1 1 d . F 1 H89 H 0.3920 0.1924 0.7805 0.038 Uiso 1 1 calc R F 1 C90 C 0.28695(10) 0.13042(17) 0.81321(6) 0.0241(3) Uani 1 1 d . F 1 H90 H 0.2504 0.1576 0.7852 0.029 Uiso 1 1 calc R F 1 C91 C 0.09518(8) 0.11727(15) 0.81686(5) 0.0164(2) Uani 1 1 d . F 1 C92 C 0.02964(9) 0.04028(17) 0.79229(6) 0.0213(3) Uani 1 1 d . F 1 H92 H 0.0179 -0.0542 0.8036 0.026 Uiso 1 1 calc R F 1 C93 C -0.01901(10) 0.0987(2) 0.75158(6) 0.0285(3) Uani 1 1 d . F 1 H93 H -0.0626 0.0432 0.7357 0.034 Uiso 1 1 calc R F 1 C94 C -0.00439(11) 0.2364(2) 0.73424(6) 0.0335(4) Uani 1 1 d . F 1 H94 H -0.0367 0.2748 0.7062 0.040 Uiso 1 1 calc R F 1 C95 C 0.05862(12) 0.3173(2) 0.75872(6) 0.0302(3) Uani 1 1 d . F 1 H95 H 0.0691 0.4125 0.7477 0.036 Uiso 1 1 calc R F 1 C96 C 0.10636(9) 0.25875(18) 0.79937(5) 0.0219(2) Uani 1 1 d . F 1 H96 H 0.1482 0.3166 0.8160 0.026 Uiso 1 1 calc R 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 Rh1 0.01849(4) 0.01376(4) 0.01146(4) 0.00035(3) -0.00022(3) -0.00060(4) N1 0.0171(5) 0.0197(5) 0.0162(5) -0.0026(4) -0.0005(4) -0.0009(4) N2 0.0182(5) 0.0187(5) 0.0190(5) -0.0030(4) -0.0002(4) 0.0000(4) N3 0.0188(5) 0.0211(5) 0.0176(5) 0.0016(4) -0.0018(4) 0.0023(4) N4 0.0232(5) 0.0171(5) 0.0159(5) 0.0039(4) 0.0011(4) 0.0018(4) C1 0.0411(9) 0.0165(6) 0.0195(7) -0.0029(5) -0.0039(6) -0.0006(6) C2 0.0385(8) 0.0180(6) 0.0194(6) -0.0002(5) 0.0058(6) 0.0054(6) C3 0.0354(8) 0.0219(7) 0.0338(8) 0.0035(6) 0.0076(7) 0.0086(6) C4 0.0273(7) 0.0296(8) 0.0302(8) 0.0090(6) 0.0003(6) 0.0064(6) C5 0.0285(7) 0.0246(7) 0.0167(6) 0.0045(5) -0.0018(5) 0.0028(6) C6 0.0296(7) 0.0247(7) 0.0209(7) 0.0082(5) 0.0040(5) -0.0002(6) C7 0.0378(9) 0.0226(7) 0.0383(9) 0.0099(7) 0.0030(7) -0.0068(7) C8 0.0419(10) 0.0194(7) 0.0422(10) -0.0023(7) -0.0071(8) -0.0092(7) C9 0.0221(6) 0.0245(7) 0.0172(6) -0.0044(5) 0.0006(5) -0.0043(5) C10 0.0297(7) 0.0231(7) 0.0234(7) -0.0090(6) 0.0020(6) -0.0036(6) C11 0.0233(6) 0.0185(6) 0.0260(7) -0.0048(5) 0.0059(5) -0.0011(5) C12 0.0184(6) 0.0263(7) 0.0185(6) -0.0031(5) -0.0015(5) -0.0001(5) C13 0.0279(7) 0.0229(7) 0.0235(7) 0.0046(5) -0.0047(5) 0.0053(6) C14 0.0300(7) 0.0235(7) 0.0216(7) 0.0094(5) -0.0010(5) 0.0031(6) C15 0.0195(6) 0.0154(5) 0.0138(5) -0.0006(4) -0.0010(4) 0.0002(4) C16 0.0211(6) 0.0184(6) 0.0175(6) 0.0034(5) 0.0010(5) -0.0013(5) C17 0.0272(7) 0.0230(7) 0.0200(6) -0.0001(5) -0.0008(5) -0.0064(5) C18 0.0394(10) 0.0415(10) 0.0308(9) -0.0147(8) 0.0025(7) -0.0135(8) C19 0.0229(7) 0.0337(8) 0.0250(7) 0.0030(6) -0.0024(5) -0.0074(6) C20 0.0221(6) 0.0315(8) 0.0239(7) 0.0059(6) 0.0006(5) -0.0005(6) C21 0.0227(7) 0.0588(13) 0.0349(9) 0.0064(10) 0.0046(6) 0.0017(9) C22 0.0245(6) 0.0286(7) 0.0183(6) 0.0021(5) 0.0022(5) 0.0010(5) C23 0.0218(5) 0.0219(6) 0.0163(5) 0.0029(5) -0.0005(4) 0.0001(5) C24 0.0251(6) 0.0324(8) 0.0189(6) -0.0007(6) -0.0008(5) -0.0037(6) B1 0.0134(5) 0.0107(5) 0.0146(5) -0.0006(4) 0.0007(4) -0.0010(4) C49 0.0129(5) 0.0131(5) 0.0147(5) -0.0014(4) -0.0006(4) -0.0022(4) C50 0.0167(5) 0.0153(5) 0.0176(5) -0.0006(4) 0.0014(4) -0.0004(4) C51 0.0192(6) 0.0188(6) 0.0248(7) -0.0031(5) 0.0028(5) 0.0021(5) C52 0.0186(6) 0.0259(7) 0.0216(6) -0.0060(5) 0.0057(5) -0.0010(5) C53 0.0204(6) 0.0225(6) 0.0176(6) -0.0013(5) 0.0047(5) -0.0052(5) C54 0.0176(5) 0.0152(5) 0.0159(5) -0.0004(4) 0.0014(4) -0.0027(4) C55 0.0183(5) 0.0112(5) 0.0142(5) -0.0017(4) 0.0022(4) -0.0009(4) C56 0.0214(5) 0.0133(5) 0.0143(5) 0.0003(5) -0.0005(4) 0.0018(5) C57 0.0296(7) 0.0188(6) 0.0155(6) -0.0008(5) -0.0006(5) 0.0076(5) C58 0.0423(9) 0.0122(6) 0.0161(6) 0.0013(5) 0.0065(6) 0.0047(6) C59 0.0369(8) 0.0126(5) 0.0222(6) -0.0001(5) 0.0100(6) -0.0040(5) C60 0.0241(6) 0.0138(5) 0.0199(6) -0.0014(5) 0.0044(5) -0.0034(5) C61 0.0136(5) 0.0114(5) 0.0145(5) 0.0013(4) -0.0004(4) 0.0006(4) C62 0.0168(5) 0.0144(5) 0.0182(5) -0.0021(4) 0.0028(4) -0.0017(4) C63 0.0167(5) 0.0156(6) 0.0244(6) -0.0020(5) 0.0020(4) -0.0042(4) C64 0.0144(5) 0.0185(6) 0.0234(6) 0.0018(5) 0.0043(4) -0.0017(4) C65 0.0164(5) 0.0212(6) 0.0204(6) -0.0003(5) 0.0050(4) 0.0004(5) C66 0.0169(5) 0.0159(5) 0.0177(6) -0.0011(4) 0.0026(4) -0.0008(4) C67 0.0140(5) 0.0160(5) 0.0146(5) -0.0003(4) 0.0009(4) -0.0025(4) C68 0.0191(6) 0.0166(6) 0.0199(6) 0.0009(5) -0.0027(4) -0.0025(5) C69 0.0220(6) 0.0240(7) 0.0206(6) 0.0053(5) -0.0044(5) -0.0059(5) C70 0.0294(7) 0.0301(8) 0.0167(6) 0.0031(5) -0.0045(5) -0.0117(6) C71 0.0433(9) 0.0249(7) 0.0193(6) -0.0060(5) -0.0028(6) -0.0044(6) C72 0.0311(7) 0.0197(6) 0.0197(6) -0.0035(5) -0.0037(5) 0.0014(5) Rh2 0.01200(4) 0.01644(6) 0.01385(4) -0.00288(4) 0.00060(3) 0.00371(5) Rh2A 0.01200(4) 0.01644(6) 0.01385(4) -0.00288(4) 0.00060(3) 0.00371(5) N5 0.0145(5) 0.0247(6) 0.0162(5) -0.0006(4) 0.0031(4) 0.0037(4) N6 0.0158(5) 0.0186(5) 0.0130(5) -0.0016(4) 0.0002(4) 0.0026(4) N7 0.0149(4) 0.0177(5) 0.0153(4) -0.0011(4) 0.0004(3) 0.0040(4) N8 0.0141(4) 0.0204(5) 0.0165(4) -0.0021(5) -0.0014(3) 0.0057(5) C25 0.0215(6) 0.0235(7) 0.0302(7) -0.0087(6) 0.0021(5) 0.0015(5) C26 0.0239(7) 0.0266(7) 0.0246(7) -0.0088(6) -0.0039(5) 0.0100(6) C27 0.0377(9) 0.0322(8) 0.0177(6) -0.0053(6) -0.0005(6) 0.0126(7) C28 0.0385(8) 0.0341(9) 0.0211(7) -0.0003(6) 0.0103(6) 0.0095(7) C29 0.0219(6) 0.0258(7) 0.0263(7) -0.0011(6) 0.0084(5) 0.0038(6) C30 0.0158(5) 0.0276(7) 0.0228(6) -0.0004(5) 0.0024(5) 0.0061(5) C31 0.0235(7) 0.0306(8) 0.0223(7) -0.0025(6) -0.0003(5) 0.0127(6) C32 0.0318(7) 0.0213(7) 0.0266(7) -0.0034(6) 0.0008(6) 0.0065(6) C33 0.0171(6) 0.0297(8) 0.0251(7) -0.0019(6) 0.0025(5) -0.0034(5) C34 0.0232(7) 0.0278(8) 0.0286(8) -0.0059(6) -0.0026(6) -0.0048(6) C35 0.0202(6) 0.0229(6) 0.0186(6) -0.0030(5) -0.0039(5) 0.0037(5) C36 0.0178(5) 0.0195(6) 0.0142(5) 0.0012(5) -0.0010(4) 0.0025(5) C37 0.0149(5) 0.0202(6) 0.0200(6) 0.0005(5) 0.0028(4) 0.0034(4) C38 0.0142(5) 0.0214(6) 0.0206(6) -0.0007(5) 0.0006(4) 0.0060(5) C39 0.0166(5) 0.0186(6) 0.0162(5) -0.0030(4) -0.0010(4) 0.0046(4) C40 0.0169(5) 0.0201(6) 0.0154(5) -0.0023(5) -0.0012(4) 0.0051(5) C41 0.0222(6) 0.0199(6) 0.0227(6) -0.0019(5) 0.0019(5) 0.0017(5) C42 0.0453(10) 0.0264(8) 0.0309(8) -0.0049(7) 0.0030(7) -0.0097(7) C43 0.0274(7) 0.0239(7) 0.0226(7) 0.0019(5) 0.0062(5) 0.0043(6) C44 0.0240(6) 0.0282(8) 0.0169(5) 0.0008(5) 0.0019(5) 0.0093(6) C45 0.0349(8) 0.0424(11) 0.0184(6) 0.0025(7) 0.0028(6) 0.0126(8) C46 0.0219(6) 0.0260(6) 0.0191(6) -0.0031(6) -0.0041(4) 0.0054(6) C47 0.0180(5) 0.0212(6) 0.0186(5) -0.0014(5) -0.0019(4) 0.0032(5) C48 0.0293(7) 0.0264(7) 0.0251(7) -0.0004(6) -0.0021(6) -0.0053(6) B2 0.0172(6) 0.0144(6) 0.0146(6) -0.0013(5) 0.0006(5) 0.0013(5) C73 0.0174(5) 0.0150(5) 0.0179(6) -0.0013(4) -0.0012(4) 0.0008(4) C74 0.0294(7) 0.0161(6) 0.0192(6) -0.0002(5) 0.0050(5) 0.0009(5) C75 0.0296(7) 0.0158(6) 0.0230(6) -0.0030(5) 0.0047(5) 0.0022(5) C76 0.0190(6) 0.0160(6) 0.0274(7) -0.0012(5) 0.0001(5) -0.0019(5) C77 0.0196(5) 0.0176(6) 0.0265(6) 0.0000(6) 0.0044(5) -0.0036(5) C78 0.0173(5) 0.0183(6) 0.0224(6) -0.0021(5) 0.0035(5) -0.0009(5) C79 0.0198(5) 0.0133(6) 0.0140(5) 0.0009(4) 0.0000(4) 0.0027(4) C80 0.0205(5) 0.0200(6) 0.0165(5) 0.0001(5) -0.0003(4) 0.0050(5) C81 0.0261(6) 0.0249(7) 0.0170(5) 0.0020(5) 0.0043(5) 0.0097(6) C82 0.0369(8) 0.0200(7) 0.0173(6) -0.0024(5) 0.0039(5) 0.0065(6) C83 0.0350(8) 0.0190(6) 0.0177(6) -0.0036(5) 0.0008(5) -0.0008(6) C84 0.0234(6) 0.0167(6) 0.0163(5) -0.0014(4) -0.0002(4) 0.0001(5) C85 0.0180(5) 0.0150(5) 0.0202(6) -0.0028(5) 0.0013(4) 0.0009(4) C86 0.0197(6) 0.0243(7) 0.0262(7) -0.0022(5) -0.0021(5) 0.0030(5) C87 0.0191(6) 0.0293(8) 0.0422(9) -0.0079(7) -0.0039(6) 0.0053(6) C88 0.0189(7) 0.0309(8) 0.0555(12) -0.0105(8) 0.0060(7) -0.0002(6) C89 0.0260(7) 0.0282(9) 0.0432(9) -0.0022(7) 0.0141(6) -0.0013(6) C90 0.0233(6) 0.0226(7) 0.0270(7) 0.0004(5) 0.0062(5) 0.0006(5) C91 0.0181(5) 0.0166(5) 0.0144(5) -0.0037(4) 0.0007(4) 0.0031(4) C92 0.0172(6) 0.0265(7) 0.0202(6) -0.0073(5) 0.0011(5) 0.0030(5) C93 0.0207(6) 0.0410(10) 0.0230(7) -0.0127(7) -0.0042(5) 0.0106(6) C94 0.0350(8) 0.0446(11) 0.0198(7) -0.0055(7) -0.0060(6) 0.0235(8) C95 0.0410(9) 0.0278(8) 0.0214(7) 0.0037(6) 0.0002(6) 0.0145(7) C96 0.0277(6) 0.0190(6) 0.0189(6) -0.0008(6) -0.0003(5) 0.0049(6) _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 C15 2.0363(14) . ? Rh1 N1 2.1152(12) . ? Rh1 C1 2.1157(16) . ? Rh1 C2 2.1432(16) . ? Rh1 C6 2.2000(15) . ? Rh1 C5 2.2000(14) . ? N1 C9 1.3388(18) . ? N1 N2 1.3603(17) . ? N2 C11 1.3518(19) . ? N2 C12 1.4501(18) . ? N3 C15 1.3629(19) . ? N3 C13 1.385(2) . ? N3 C12 1.455(2) . ? N4 C15 1.3561(19) . ? N4 C14 1.3963(19) . ? N4 C16 1.4391(19) . ? C1 C2 1.404(3) . ? C1 C8 1.510(3) . ? C1 H1 1.02(2) . ? C2 C3 1.527(2) . ? C2 H2 0.92(2) . ? C3 C4 1.535(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.507(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.376(2) . ? C5 H5 1.01(2) . ? C6 C7 1.512(3) . ? C6 H6 0.94(2) . ? C7 C8 1.543(3) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.399(2) . ? C9 H9 0.9500 . ? C10 C11 1.373(2) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.350(2) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C16 C23 1.400(2) . ? C16 C17 1.402(2) . ? C17 C19 1.393(2) . ? C17 C18 1.508(2) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.396(2) . ? C19 H19 0.9500 . ? C20 C22 1.393(2) . ? C20 C21 1.509(2) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.398(2) . ? C22 H22 0.9500 . ? C23 C24 1.506(2) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? B1 C55 1.6399(19) . ? B1 C61 1.6443(19) . ? B1 C67 1.6599(19) . ? B1 C49 1.6610(19) . ? C49 C54 1.4075(18) . ? C49 C50 1.4167(19) . ? C50 C51 1.398(2) . ? C50 H50 0.9500 . ? C51 C52 1.396(2) . ? C51 H51 0.9500 . ? C52 C53 1.387(2) . ? C52 H52 0.9500 . ? C53 C54 1.3984(19) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.4087(18) . ? C55 C60 1.4088(19) . ? C56 C57 1.402(2) . ? C56 H56 0.9500 . ? C57 C58 1.384(2) . ? C57 H57 0.9500 . ? C58 C59 1.395(2) . ? C58 H58 0.9500 . ? C59 C60 1.395(2) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C62 1.4015(18) . ? C61 C66 1.4110(18) . ? C62 C63 1.4027(18) . ? C62 H62 0.9500 . ? C63 C64 1.386(2) . ? C63 H63 0.9500 . ? C64 C65 1.397(2) . ? C64 H64 0.9500 . ? C65 C66 1.3921(19) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.4066(19) . ? C67 C72 1.408(2) . ? C68 C69 1.3994(19) . ? C68 H68 0.9500 . ? C69 C70 1.383(2) . ? C69 H69 0.9500 . ? C70 C71 1.389(3) . ? C70 H70 0.9500 . ? C71 C72 1.404(2) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? Rh2 C39 2.0224(13) . ? Rh2 N5 2.1243(13) . ? Rh2 C25 2.1327(16) . ? Rh2 C26 2.1486(16) . ? Rh2 C29 2.1813(14) . ? Rh2 C30 2.2214(14) . ? Rh2A H29 2.16(2) . ? N5 C33 1.335(2) . ? N5 N6 1.3646(16) . ? N6 C35 1.3433(19) . ? N6 C36 1.4515(19) . ? N7 C39 1.3580(17) . ? N7 C37 1.3830(17) . ? N7 C36 1.4509(16) . ? N8 C39 1.3573(16) . ? N8 C38 1.3880(17) . ? N8 C40 1.4470(16) . ? C25 C26 1.394(3) . ? C25 C32 1.511(2) . ? C25 H25 1.01(2) . ? C26 C27 1.515(2) . ? C26 H26 1.00(2) . ? C27 C28 1.536(3) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.520(2) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.381(2) . ? C29 H29 0.97(2) . ? C30 C31 1.520(2) . ? C30 H30 0.99(2) . ? C31 C32 1.548(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.406(2) . ? C33 H33 0.9500 . ? C34 C35 1.376(2) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.353(2) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C40 C41 1.392(2) . ? C40 C47 1.399(2) . ? C41 C43 1.400(2) . ? C41 C42 1.508(2) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C44 1.394(2) . ? C43 H43 0.9500 . ? C44 C46 1.393(2) . ? C44 C45 1.509(2) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.3992(19) . ? C46 H46 0.9500 . ? C47 C48 1.506(2) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? B2 C85 1.644(2) . ? B2 C79 1.647(2) . ? B2 C91 1.647(2) . ? B2 C73 1.649(2) . ? C73 C78 1.402(2) . ? C73 C74 1.405(2) . ? C74 C75 1.396(2) . ? C74 H74 0.9500 . ? C75 C76 1.392(2) . ? C75 H75 0.9500 . ? C76 C77 1.388(2) . ? C76 H76 0.9500 . ? C77 C78 1.401(2) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 C84 1.4042(19) . ? C79 C80 1.4137(18) . ? C80 C81 1.394(2) . ? C80 H80 0.9500 . ? C81 C82 1.391(2) . ? C81 H81 0.9500 . ? C82 C83 1.386(2) . ? C82 H82 0.9500 . ? C83 C84 1.400(2) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 C90 1.407(2) . ? C85 C86 1.412(2) . ? C86 C87 1.390(2) . ? C86 H86 0.9500 . ? C87 C88 1.390(3) . ? C87 H87 0.9500 . ? C88 C89 1.391(3) . ? C88 H88 0.9500 . ? C89 C90 1.397(2) . ? C89 H89 0.9500 . ? C90 H90 0.9500 . ? C91 C92 1.403(2) . ? C91 C96 1.409(2) . ? C92 C93 1.401(2) . ? C92 H92 0.9500 . ? C93 C94 1.385(3) . ? C93 H93 0.9500 . ? C94 C95 1.392(3) . ? C94 H94 0.9500 . ? C95 C96 1.393(2) . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? 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 C15 Rh1 N1 85.02(5) . . ? C15 Rh1 C1 90.69(6) . . ? N1 Rh1 C1 150.03(6) . . ? C15 Rh1 C2 98.03(6) . . ? N1 Rh1 C2 171.30(6) . . ? C1 Rh1 C2 38.48(7) . . ? C15 Rh1 C6 157.71(6) . . ? N1 Rh1 C6 90.89(6) . . ? C1 Rh1 C6 81.97(7) . . ? C2 Rh1 C6 89.27(6) . . ? C15 Rh1 C5 165.56(6) . . ? N1 Rh1 C5 93.68(5) . . ? C1 Rh1 C5 97.41(6) . . ? C2 Rh1 C5 81.32(6) . . ? C6 Rh1 C5 36.45(6) . . ? C9 N1 N2 105.16(12) . . ? C9 N1 Rh1 135.06(10) . . ? N2 N1 Rh1 119.46(9) . . ? C11 N2 N1 111.34(12) . . ? C11 N2 C12 129.45(13) . . ? N1 N2 C12 119.17(12) . . ? C15 N3 C13 111.88(13) . . ? C15 N3 C12 121.22(12) . . ? C13 N3 C12 126.49(13) . . ? C15 N4 C14 111.11(13) . . ? C15 N4 C16 126.77(12) . . ? C14 N4 C16 121.70(13) . . ? C2 C1 C8 125.87(16) . . ? C2 C1 Rh1 71.82(9) . . ? C8 C1 Rh1 109.62(12) . . ? C2 C1 H1 116.2(13) . . ? C8 C1 H1 114.4(13) . . ? Rh1 C1 H1 107.5(13) . . ? C1 C2 C3 123.41(16) . . ? C1 C2 Rh1 69.70(9) . . ? C3 C2 Rh1 113.37(11) . . ? C1 C2 H2 114.5(14) . . ? C3 C2 H2 118.5(14) . . ? Rh1 C2 H2 104.1(15) . . ? C2 C3 C4 113.24(14) . . ? C2 C3 H3A 108.9 . . ? C4 C3 H3A 108.9 . . ? C2 C3 H3B 108.9 . . ? C4 C3 H3B 108.9 . . ? H3A C3 H3B 107.7 . . ? C5 C4 C3 113.37(14) . . ? C5 C4 H4A 108.9 . . ? C3 C4 H4A 108.9 . . ? C5 C4 H4B 108.9 . . ? C3 C4 H4B 108.9 . . ? H4A C4 H4B 107.7 . . ? C6 C5 C4 124.80(16) . . ? C6 C5 Rh1 71.78(9) . . ? C4 C5 Rh1 109.50(10) . . ? C6 C5 H5 114.6(12) . . ? C4 C5 H5 118.1(12) . . ? Rh1 C5 H5 103.4(12) . . ? C5 C6 C7 124.51(16) . . ? C5 C6 Rh1 71.78(9) . . ? C7 C6 Rh1 111.24(11) . . ? C5 C6 H6 115.9(14) . . ? C7 C6 H6 117.0(14) . . ? Rh1 C6 H6 102.4(14) . . ? C6 C7 C8 112.40(14) . . ? C6 C7 H7A 109.1 . . ? C8 C7 H7A 109.1 . . ? C6 C7 H7B 109.1 . . ? C8 C7 H7B 109.1 . . ? H7A C7 H7B 107.9 . . ? C1 C8 C7 113.52(14) . . ? C1 C8 H8A 108.9 . . ? C7 C8 H8A 108.9 . . ? C1 C8 H8B 108.9 . . ? C7 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? N1 C9 C10 110.95(14) . . ? N1 C9 H9 124.5 . . ? C10 C9 H9 124.5 . . ? C11 C10 C9 105.24(13) . . ? C11 C10 H10 127.4 . . ? C9 C10 H10 127.4 . . ? N2 C11 C10 107.30(14) . . ? N2 C11 H11 126.3 . . ? C10 C11 H11 126.3 . . ? N2 C12 N3 108.81(12) . . ? N2 C12 H12A 109.9 . . ? N3 C12 H12A 109.9 . . ? N2 C12 H12B 109.9 . . ? N3 C12 H12B 109.9 . . ? H12A C12 H12B 108.3 . . ? C14 C13 N3 106.18(13) . . ? C14 C13 H13 126.9 . . ? N3 C13 H13 126.9 . . ? C13 C14 N4 106.89(13) . . ? C13 C14 H14 126.6 . . ? N4 C14 H14 126.6 . . ? N4 C15 N3 103.93(12) . . ? N4 C15 Rh1 136.31(11) . . ? N3 C15 Rh1 119.53(10) . . ? C23 C16 C17 122.09(14) . . ? C23 C16 N4 119.02(12) . . ? C17 C16 N4 118.78(13) . . ? C19 C17 C16 117.91(14) . . ? C19 C17 C18 120.78(15) . . ? C16 C17 C18 121.31(15) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 C20 121.85(14) . . ? C17 C19 H19 119.1 . . ? C20 C19 H19 119.1 . . ? C22 C20 C19 118.41(15) . . ? C22 C20 C21 120.59(16) . . ? C19 C20 C21 121.00(15) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.4 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 C23 122.00(15) . . ? C20 C22 H22 119.0 . . ? C23 C22 H22 119.0 . . ? C22 C23 C16 117.65(13) . . ? C22 C23 C24 120.21(13) . . ? C16 C23 C24 122.14(13) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C55 B1 C61 107.89(10) . . ? C55 B1 C67 111.30(10) . . ? C61 B1 C67 105.45(10) . . ? C55 B1 C49 107.42(10) . . ? C61 B1 C49 112.59(10) . . ? C67 B1 C49 112.16(10) . . ? C54 C49 C50 114.31(12) . . ? C54 C49 B1 123.16(11) . . ? C50 C49 B1 122.53(11) . . ? C51 C50 C49 122.92(13) . . ? C51 C50 H50 118.5 . . ? C49 C50 H50 118.5 . . ? C52 C51 C50 120.45(14) . . ? C52 C51 H51 119.8 . . ? C50 C51 H51 119.8 . . ? C53 C52 C51 118.43(13) . . ? C53 C52 H52 120.8 . . ? C51 C52 H52 120.8 . . ? C52 C53 C54 120.40(13) . . ? C52 C53 H53 119.8 . . ? C54 C53 H53 119.8 . . ? C53 C54 C49 123.43(13) . . ? C53 C54 H54 118.3 . . ? C49 C54 H54 118.3 . . ? C56 C55 C60 115.25(12) . . ? C56 C55 B1 122.79(12) . . ? C60 C55 B1 121.62(12) . . ? C57 C56 C55 122.72(14) . . ? C57 C56 H56 118.6 . . ? C55 C56 H56 118.6 . . ? C58 C57 C56 119.99(14) . . ? C58 C57 H57 120.0 . . ? C56 C57 H57 120.0 . . ? C57 C58 C59 119.22(13) . . ? C57 C58 H58 120.4 . . ? C59 C58 H58 120.4 . . ? C60 C59 C58 120.05(14) . . ? C60 C59 H59 120.0 . . ? C58 C59 H59 120.0 . . ? C59 C60 C55 122.73(14) . . ? C59 C60 H60 118.6 . . ? C55 C60 H60 118.6 . . ? C62 C61 C66 115.66(12) . . ? C62 C61 B1 125.49(11) . . ? C66 C61 B1 118.79(11) . . ? C61 C62 C63 122.44(12) . . ? C61 C62 H62 118.8 . . ? C63 C62 H62 118.8 . . ? C64 C63 C62 120.28(13) . . ? C64 C63 H63 119.9 . . ? C62 C63 H63 119.9 . . ? C63 C64 C65 118.87(12) . . ? C63 C64 H64 120.6 . . ? C65 C64 H64 120.6 . . ? C66 C65 C64 120.17(13) . . ? C66 C65 H65 119.9 . . ? C64 C65 H65 119.9 . . ? C65 C66 C61 122.54(13) . . ? C65 C66 H66 118.7 . . ? C61 C66 H66 118.7 . . ? C68 C67 C72 114.54(12) . . ? C68 C67 B1 122.54(12) . . ? C72 C67 B1 122.62(12) . . ? C69 C68 C67 123.26(14) . . ? C69 C68 H68 118.4 . . ? C67 C68 H68 118.4 . . ? C70 C69 C68 120.21(14) . . ? C70 C69 H69 119.9 . . ? C68 C69 H69 119.9 . . ? C69 C70 C71 118.92(13) . . ? C69 C70 H70 120.5 . . ? C71 C70 H70 120.5 . . ? C70 C71 C72 120.07(15) . . ? C70 C71 H71 120.0 . . ? C72 C71 H71 120.0 . . ? C71 C72 C67 123.00(14) . . ? C71 C72 H72 118.5 . . ? C67 C72 H72 118.5 . . ? C39 Rh2 N5 84.25(5) . . ? C39 Rh2 C25 95.53(6) . . ? N5 Rh2 C25 148.86(6) . . ? C39 Rh2 C26 95.16(6) . . ? N5 Rh2 C26 173.13(6) . . ? C25 Rh2 C26 38.00(7) . . ? C39 Rh2 C29 153.71(6) . . ? N5 Rh2 C29 95.79(6) . . ? C25 Rh2 C29 97.64(6) . . ? C26 Rh2 C29 81.69(7) . . ? C39 Rh2 C30 169.43(6) . . ? N5 Rh2 C30 92.50(5) . . ? C25 Rh2 C30 82.05(6) . . ? C26 Rh2 C30 89.25(6) . . ? C29 Rh2 C30 36.55(6) . . ? C33 N5 N6 105.01(12) . . ? C33 N5 Rh2 135.35(10) . . ? N6 N5 Rh2 119.57(9) . . ? C35 N6 N5 111.90(12) . . ? C35 N6 C36 129.20(12) . . ? N5 N6 C36 118.89(11) . . ? C39 N7 C37 112.01(11) . . ? C39 N7 C36 120.30(11) . . ? C37 N7 C36 126.84(11) . . ? C39 N8 C38 111.48(11) . . ? C39 N8 C40 125.43(11) . . ? C38 N8 C40 122.65(11) . . ? C26 C25 C32 123.87(15) . . ? C26 C25 Rh2 71.62(10) . . ? C32 C25 Rh2 110.57(11) . . ? C26 C25 H25 117.8(13) . . ? C32 C25 H25 113.8(13) . . ? Rh2 C25 H25 109.2(13) . . ? C25 C26 C27 123.12(14) . . ? C25 C26 Rh2 70.39(9) . . ? C27 C26 Rh2 112.81(12) . . ? C25 C26 H26 115.9(14) . . ? C27 C26 H26 115.6(13) . . ? Rh2 C26 H26 108.9(13) . . ? C26 C27 C28 111.68(13) . . ? C26 C27 H27A 109.3 . . ? C28 C27 H27A 109.3 . . ? C26 C27 H27B 109.3 . . ? C28 C27 H27B 109.3 . . ? H27A C27 H27B 107.9 . . ? C29 C28 C27 112.53(14) . . ? C29 C28 H28A 109.1 . . ? C27 C28 H28A 109.1 . . ? C29 C28 H28B 109.1 . . ? C27 C28 H28B 109.1 . . ? H28A C28 H28B 107.8 . . ? C30 C29 C28 126.85(16) . . ? C30 C29 Rh2 73.30(9) . . ? C28 C29 Rh2 107.14(11) . . ? C30 C29 H29 104.1(13) . . ? C28 C29 H29 124.3(13) . . ? Rh2 C29 H29 107.8(13) . . ? C29 C30 C31 123.85(14) . . ? C29 C30 Rh2 70.14(8) . . ? C31 C30 Rh2 110.66(10) . . ? C29 C30 H30 115.7(13) . . ? C31 C30 H30 118.3(13) . . ? Rh2 C30 H30 102.8(12) . . ? C30 C31 C32 113.58(13) . . ? C30 C31 H31A 108.9 . . ? C32 C31 H31A 108.9 . . ? C30 C31 H31B 108.9 . . ? C32 C31 H31B 108.9 . . ? H31A C31 H31B 107.7 . . ? C25 C32 C31 113.85(14) . . ? C25 C32 H32A 108.8 . . ? C31 C32 H32A 108.8 . . ? C25 C32 H32B 108.8 . . ? C31 C32 H32B 108.8 . . ? H32A C32 H32B 107.7 . . ? N5 C33 C34 110.74(14) . . ? N5 C33 H33 124.6 . . ? C34 C33 H33 124.6 . . ? C35 C34 C33 105.33(14) . . ? C35 C34 H34 127.3 . . ? C33 C34 H34 127.3 . . ? N6 C35 C34 107.01(13) . . ? N6 C35 H35 126.5 . . ? C34 C35 H35 126.5 . . ? N7 C36 N6 109.10(11) . . ? N7 C36 H36A 109.9 . . ? N6 C36 H36A 109.9 . . ? N7 C36 H36B 109.9 . . ? N6 C36 H36B 109.9 . . ? H36A C36 H36B 108.3 . . ? C38 C37 N7 106.16(12) . . ? C38 C37 H37 126.9 . . ? N7 C37 H37 126.9 . . ? C37 C38 N8 106.63(11) . . ? C37 C38 H38 126.7 . . ? N8 C38 H38 126.7 . . ? N8 C39 N7 103.72(11) . . ? N8 C39 Rh2 134.17(10) . . ? N7 C39 Rh2 120.99(9) . . ? C41 C40 C47 122.75(12) . . ? C41 C40 N8 118.53(13) . . ? C47 C40 N8 118.70(13) . . ? C40 C41 C43 117.55(14) . . ? C40 C41 C42 121.91(14) . . ? C43 C41 C42 120.53(15) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 C43 C41 121.72(15) . . ? C44 C43 H43 119.1 . . ? C41 C43 H43 119.1 . . ? C46 C44 C43 118.78(13) . . ? C46 C44 C45 119.99(15) . . ? C43 C44 C45 121.23(16) . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 C47 121.62(15) . . ? C44 C46 H46 119.2 . . ? C47 C46 H46 119.2 . . ? C40 C47 C46 117.57(14) . . ? C40 C47 C48 121.66(13) . . ? C46 C47 C48 120.77(14) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C85 B2 C79 110.20(11) . . ? C85 B2 C91 112.35(11) . . ? C79 B2 C91 104.81(10) . . ? C85 B2 C73 107.51(11) . . ? C79 B2 C73 112.09(11) . . ? C91 B2 C73 109.94(11) . . ? C78 C73 C74 115.33(13) . . ? C78 C73 B2 125.97(12) . . ? C74 C73 B2 118.69(12) . . ? C75 C74 C73 122.95(14) . . ? C75 C74 H74 118.5 . . ? C73 C74 H74 118.5 . . ? C76 C75 C74 120.22(14) . . ? C76 C75 H75 119.9 . . ? C74 C75 H75 119.9 . . ? C77 C76 C75 118.33(14) . . ? C77 C76 H76 120.8 . . ? C75 C76 H76 120.8 . . ? C76 C77 C78 120.82(14) . . ? C76 C77 H77 119.6 . . ? C78 C77 H77 119.6 . . ? C77 C78 C73 122.33(13) . . ? C77 C78 H78 118.8 . . ? C73 C78 H78 118.8 . . ? C84 C79 C80 114.82(12) . . ? C84 C79 B2 124.63(12) . . ? C80 C79 B2 120.46(12) . . ? C81 C80 C79 122.96(14) . . ? C81 C80 H80 118.5 . . ? C79 C80 H80 118.5 . . ? C82 C81 C80 120.20(14) . . ? C82 C81 H81 119.9 . . ? C80 C81 H81 119.9 . . ? C83 C82 C81 118.77(14) . . ? C83 C82 H82 120.6 . . ? C81 C82 H82 120.6 . . ? C82 C83 C84 120.36(14) . . ? C82 C83 H83 119.8 . . ? C84 C83 H83 119.8 . . ? C83 C84 C79 122.85(14) . . ? C83 C84 H84 118.6 . . ? C79 C84 H84 118.6 . . ? C90 C85 C86 114.97(13) . . ? C90 C85 B2 125.67(13) . . ? C86 C85 B2 119.35(13) . . ? C87 C86 C85 123.19(16) . . ? C87 C86 H86 118.4 . . ? C85 C86 H86 118.4 . . ? C88 C87 C86 119.96(16) . . ? C88 C87 H87 120.0 . . ? C86 C87 H87 120.0 . . ? C87 C88 C89 118.80(16) . . ? C87 C88 H88 120.6 . . ? C89 C88 H88 120.6 . . ? C88 C89 C90 120.49(17) . . ? C88 C89 H89 119.8 . . ? C90 C89 H89 119.8 . . ? C89 C90 C85 122.39(16) . . ? C89 C90 H90 118.8 . . ? C85 C90 H90 118.8 . . ? C92 C91 C96 115.65(13) . . ? C92 C91 B2 124.08(13) . . ? C96 C91 B2 120.21(12) . . ? C93 C92 C91 121.86(16) . . ? C93 C92 H92 119.1 . . ? C91 C92 H92 119.1 . . ? C94 C93 C92 120.89(16) . . ? C94 C93 H93 119.6 . . ? C92 C93 H93 119.6 . . ? C93 C94 C95 118.74(15) . . ? C93 C94 H94 120.6 . . ? C95 C94 H94 120.6 . . ? C94 C95 C96 120.00(17) . . ? C94 C95 H95 120.0 . . ? C96 C95 H95 120.0 . . ? C95 C96 C91 122.79(15) . . ? C95 C96 H96 118.6 . . ? C91 C96 H96 118.6 . . ? 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 C15 Rh1 N1 C9 -134.79(15) . . . . ? C1 Rh1 N1 C9 142.52(15) . . . . ? C6 Rh1 N1 C9 67.16(15) . . . . ? C5 Rh1 N1 C9 30.79(15) . . . . ? C15 Rh1 N1 N2 37.64(11) . . . . ? C1 Rh1 N1 N2 -45.05(17) . . . . ? C6 Rh1 N1 N2 -120.41(11) . . . . ? C5 Rh1 N1 N2 -156.78(11) . . . . ? C9 N1 N2 C11 -0.78(16) . . . . ? Rh1 N1 N2 C11 -175.25(10) . . . . ? C9 N1 N2 C12 -179.01(13) . . . . ? Rh1 N1 N2 C12 6.52(17) . . . . ? C15 Rh1 C1 C2 102.10(10) . . . . ? N1 Rh1 C1 C2 -176.71(10) . . . . ? C6 Rh1 C1 C2 -99.03(10) . . . . ? C5 Rh1 C1 C2 -65.91(10) . . . . ? C15 Rh1 C1 C8 -135.38(13) . . . . ? N1 Rh1 C1 C8 -54.19(18) . . . . ? C2 Rh1 C1 C8 122.52(17) . . . . ? C6 Rh1 C1 C8 23.50(13) . . . . ? C5 Rh1 C1 C8 56.62(13) . . . . ? C8 C1 C2 C3 3.8(3) . . . . ? Rh1 C1 C2 C3 105.22(15) . . . . ? C8 C1 C2 Rh1 -101.46(17) . . . . ? C15 Rh1 C2 C1 -80.90(10) . . . . ? C6 Rh1 C2 C1 77.96(10) . . . . ? C5 Rh1 C2 C1 113.68(10) . . . . ? C15 Rh1 C2 C3 160.43(13) . . . . ? C1 Rh1 C2 C3 -118.67(17) . . . . ? C6 Rh1 C2 C3 -40.71(13) . . . . ? C5 Rh1 C2 C3 -4.98(13) . . . . ? C1 C2 C3 C4 -92.0(2) . . . . ? Rh1 C2 C3 C4 -11.7(2) . . . . ? C2 C3 C4 C5 30.2(2) . . . . ? C3 C4 C5 C6 47.6(2) . . . . ? C3 C4 C5 Rh1 -33.27(18) . . . . ? C15 Rh1 C5 C6 170.8(2) . . . . ? N1 Rh1 C5 C6 86.50(10) . . . . ? C1 Rh1 C5 C6 -65.59(11) . . . . ? C2 Rh1 C5 C6 -100.67(11) . . . . ? C15 Rh1 C5 C4 -67.8(3) . . . . ? N1 Rh1 C5 C4 -152.11(12) . . . . ? C1 Rh1 C5 C4 55.80(13) . . . . ? C2 Rh1 C5 C4 20.72(12) . . . . ? C6 Rh1 C5 C4 121.39(17) . . . . ? C4 C5 C6 C7 2.2(2) . . . . ? Rh1 C5 C6 C7 103.68(15) . . . . ? C4 C5 C6 Rh1 -101.48(15) . . . . ? C15 Rh1 C6 C5 -173.98(14) . . . . ? N1 Rh1 C6 C5 -95.00(10) . . . . ? C1 Rh1 C6 C5 114.22(11) . . . . ? C2 Rh1 C6 C5 76.30(11) . . . . ? C15 Rh1 C6 C7 65.2(2) . . . . ? N1 Rh1 C6 C7 144.21(12) . . . . ? C1 Rh1 C6 C7 -6.57(13) . . . . ? C2 Rh1 C6 C7 -44.50(13) . . . . ? C5 Rh1 C6 C7 -120.79(17) . . . . ? C5 C6 C7 C8 -93.6(2) . . . . ? Rh1 C6 C7 C8 -11.6(2) . . . . ? C2 C1 C8 C7 43.9(3) . . . . ? Rh1 C1 C8 C7 -37.4(2) . . . . ? C6 C7 C8 C1 32.5(2) . . . . ? N2 N1 C9 C10 0.75(17) . . . . ? Rh1 N1 C9 C10 173.92(11) . . . . ? N1 C9 C10 C11 -0.45(19) . . . . ? N1 N2 C11 C10 0.52(18) . . . . ? C12 N2 C11 C10 178.52(15) . . . . ? C9 C10 C11 N2 -0.04(18) . . . . ? C11 N2 C12 N3 119.99(16) . . . . ? N1 N2 C12 N3 -62.14(17) . . . . ? C15 N3 C12 N2 59.10(18) . . . . ? C13 N3 C12 N2 -112.97(16) . . . . ? C15 N3 C13 C14 1.14(18) . . . . ? C12 N3 C13 C14 173.83(14) . . . . ? N3 C13 C14 N4 -0.77(18) . . . . ? C15 N4 C14 C13 0.18(18) . . . . ? C16 N4 C14 C13 -172.87(14) . . . . ? C14 N4 C15 N3 0.49(16) . . . . ? C16 N4 C15 N3 173.11(13) . . . . ? C14 N4 C15 Rh1 -173.67(12) . . . . ? C16 N4 C15 Rh1 -1.1(2) . . . . ? C13 N3 C15 N4 -1.00(16) . . . . ? C12 N3 C15 N4 -174.13(12) . . . . ? C13 N3 C15 Rh1 174.37(10) . . . . ? C12 N3 C15 Rh1 1.24(18) . . . . ? N1 Rh1 C15 N4 132.47(15) . . . . ? C1 Rh1 C15 N4 -77.24(16) . . . . ? C2 Rh1 C15 N4 -39.32(16) . . . . ? C6 Rh1 C15 N4 -147.41(16) . . . . ? C5 Rh1 C15 N4 47.1(3) . . . . ? N1 Rh1 C15 N3 -41.02(11) . . . . ? C1 Rh1 C15 N3 109.28(12) . . . . ? C2 Rh1 C15 N3 147.19(12) . . . . ? C6 Rh1 C15 N3 39.1(2) . . . . ? C5 Rh1 C15 N3 -126.4(2) . . . . ? C15 N4 C16 C23 110.35(17) . . . . ? C14 N4 C16 C23 -77.74(19) . . . . ? C15 N4 C16 C17 -73.33(19) . . . . ? C14 N4 C16 C17 98.58(17) . . . . ? C23 C16 C17 C19 2.2(2) . . . . ? N4 C16 C17 C19 -173.98(14) . . . . ? C23 C16 C17 C18 -177.48(16) . . . . ? N4 C16 C17 C18 6.3(2) . . . . ? C16 C17 C19 C20 0.4(2) . . . . ? C18 C17 C19 C20 -179.86(17) . . . . ? C17 C19 C20 C22 -2.7(3) . . . . ? C17 C19 C20 C21 176.80(18) . . . . ? C19 C20 C22 C23 2.4(2) . . . . ? C21 C20 C22 C23 -177.10(17) . . . . ? C20 C22 C23 C16 0.1(2) . . . . ? C20 C22 C23 C24 -179.68(15) . . . . ? C17 C16 C23 C22 -2.5(2) . . . . ? N4 C16 C23 C22 173.70(13) . . . . ? C17 C16 C23 C24 177.31(15) . . . . ? N4 C16 C23 C24 -6.5(2) . . . . ? C55 B1 C49 C54 8.20(15) . . . . ? C61 B1 C49 C54 126.85(12) . . . . ? C67 B1 C49 C54 -114.40(13) . . . . ? C55 B1 C49 C50 -173.00(11) . . . . ? C61 B1 C49 C50 -54.36(15) . . . . ? C67 B1 C49 C50 64.39(15) . . . . ? C54 C49 C50 C51 2.79(18) . . . . ? B1 C49 C50 C51 -176.10(12) . . . . ? C49 C50 C51 C52 -1.1(2) . . . . ? C50 C51 C52 C53 -0.8(2) . . . . ? C51 C52 C53 C54 1.0(2) . . . . ? C52 C53 C54 C49 0.9(2) . . . . ? C50 C49 C54 C53 -2.66(18) . . . . ? B1 C49 C54 C53 176.23(12) . . . . ? C61 B1 C55 C56 -19.69(16) . . . . ? C67 B1 C55 C56 -134.92(12) . . . . ? C49 B1 C55 C56 101.94(13) . . . . ? C61 B1 C55 C60 167.26(12) . . . . ? C67 B1 C55 C60 52.03(16) . . . . ? C49 B1 C55 C60 -71.11(14) . . . . ? C60 C55 C56 C57 1.38(19) . . . . ? B1 C55 C56 C57 -172.08(12) . . . . ? C55 C56 C57 C58 0.0(2) . . . . ? C56 C57 C58 C59 -1.5(2) . . . . ? C57 C58 C59 C60 1.6(2) . . . . ? C58 C59 C60 C55 -0.2(2) . . . . ? C56 C55 C60 C59 -1.3(2) . . . . ? B1 C55 C60 C59 172.26(13) . . . . ? C55 B1 C61 C62 110.81(14) . . . . ? C67 B1 C61 C62 -130.17(13) . . . . ? C49 B1 C61 C62 -7.56(17) . . . . ? C55 B1 C61 C66 -66.40(14) . . . . ? C67 B1 C61 C66 52.63(14) . . . . ? C49 B1 C61 C66 175.23(11) . . . . ? C66 C61 C62 C63 -1.33(19) . . . . ? B1 C61 C62 C63 -178.61(12) . . . . ? C61 C62 C63 C64 0.7(2) . . . . ? C62 C63 C64 C65 1.0(2) . . . . ? C63 C64 C65 C66 -1.9(2) . . . . ? C64 C65 C66 C61 1.2(2) . . . . ? C62 C61 C66 C65 0.39(19) . . . . ? B1 C61 C66 C65 177.87(12) . . . . ? C55 B1 C67 C68 -170.44(12) . . . . ? C61 B1 C67 C68 72.82(15) . . . . ? C49 B1 C67 C68 -50.06(16) . . . . ? C55 B1 C67 C72 16.21(18) . . . . ? C61 B1 C67 C72 -100.53(15) . . . . ? C49 B1 C67 C72 136.59(13) . . . . ? C72 C67 C68 C69 -0.2(2) . . . . ? B1 C67 C68 C69 -174.08(13) . . . . ? C67 C68 C69 C70 -0.2(2) . . . . ? C68 C69 C70 C71 0.4(2) . . . . ? C69 C70 C71 C72 -0.2(3) . . . . ? C70 C71 C72 C67 -0.3(3) . . . . ? C68 C67 C72 C71 0.5(2) . . . . ? B1 C67 C72 C71 174.30(15) . . . . ? C39 Rh2 N5 C33 136.96(16) . . . . ? C25 Rh2 N5 C33 -131.86(16) . . . . ? C29 Rh2 N5 C33 -16.62(16) . . . . ? C30 Rh2 N5 C33 -53.13(16) . . . . ? C39 Rh2 N5 N6 -39.45(10) . . . . ? C25 Rh2 N5 N6 51.73(15) . . . . ? C29 Rh2 N5 N6 166.97(10) . . . . ? C30 Rh2 N5 N6 130.46(10) . . . . ? C33 N5 N6 C35 0.45(16) . . . . ? Rh2 N5 N6 C35 177.84(9) . . . . ? C33 N5 N6 C36 179.67(12) . . . . ? Rh2 N5 N6 C36 -2.94(15) . . . . ? C39 Rh2 C25 C26 -91.31(10) . . . . ? N5 Rh2 C25 C26 -179.35(10) . . . . ? C29 Rh2 C25 C26 65.88(10) . . . . ? C30 Rh2 C25 C26 99.05(10) . . . . ? C39 Rh2 C25 C32 148.52(12) . . . . ? N5 Rh2 C25 C32 60.48(16) . . . . ? C26 Rh2 C25 C32 -120.17(16) . . . . ? C29 Rh2 C25 C32 -54.29(12) . . . . ? C30 Rh2 C25 C32 -21.12(11) . . . . ? C32 C25 C26 C27 -2.1(3) . . . . ? Rh2 C25 C26 C27 -105.01(16) . . . . ? C32 C25 C26 Rh2 102.87(15) . . . . ? C39 Rh2 C26 C25 92.38(10) . . . . ? C29 Rh2 C26 C25 -113.91(10) . . . . ? C30 Rh2 C26 C25 -78.00(10) . . . . ? C39 Rh2 C26 C27 -148.98(12) . . . . ? C25 Rh2 C26 C27 118.64(15) . . . . ? C29 Rh2 C26 C27 4.73(12) . . . . ? C30 Rh2 C26 C27 40.64(12) . . . . ? C25 C26 C27 C28 96.81(19) . . . . ? Rh2 C26 C27 C28 16.03(17) . . . . ? C26 C27 C28 C29 -38.20(19) . . . . ? C27 C28 C29 C30 -41.2(2) . . . . ? C27 C28 C29 Rh2 40.51(16) . . . . ? C39 Rh2 C29 C30 -175.12(12) . . . . ? N5 Rh2 C29 C30 -86.38(10) . . . . ? C25 Rh2 C29 C30 65.46(10) . . . . ? C26 Rh2 C29 C30 100.06(10) . . . . ? C39 Rh2 C29 C28 60.63(19) . . . . ? N5 Rh2 C29 C28 149.37(11) . . . . ? C25 Rh2 C29 C28 -58.78(12) . . . . ? C26 Rh2 C29 C28 -24.18(12) . . . . ? C30 Rh2 C29 C28 -124.25(16) . . . . ? C28 C29 C30 C31 -2.9(2) . . . . ? Rh2 C29 C30 C31 -102.09(14) . . . . ? C28 C29 C30 Rh2 99.19(16) . . . . ? C39 Rh2 C30 C29 168.1(3) . . . . ? N5 Rh2 C30 C29 96.35(10) . . . . ? C25 Rh2 C30 C29 -114.44(11) . . . . ? C26 Rh2 C30 C29 -77.00(11) . . . . ? C39 Rh2 C30 C31 -72.1(3) . . . . ? N5 Rh2 C30 C31 -143.86(11) . . . . ? C25 Rh2 C30 C31 5.34(11) . . . . ? C26 Rh2 C30 C31 42.79(12) . . . . ? C29 Rh2 C30 C31 119.79(15) . . . . ? C29 C30 C31 C32 90.73(18) . . . . ? Rh2 C30 C31 C32 11.34(16) . . . . ? C26 C25 C32 C31 -47.2(2) . . . . ? Rh2 C25 C32 C31 33.94(17) . . . . ? C30 C31 C32 C25 -30.12(19) . . . . ? N6 N5 C33 C34 -0.46(17) . . . . ? Rh2 N5 C33 C34 -177.23(11) . . . . ? N5 C33 C34 C35 0.32(19) . . . . ? N5 N6 C35 C34 -0.26(17) . . . . ? C36 N6 C35 C34 -179.38(14) . . . . ? C33 C34 C35 N6 -0.03(18) . . . . ? C39 N7 C36 N6 -60.81(17) . . . . ? C37 N7 C36 N6 107.74(15) . . . . ? C35 N6 C36 N7 -120.83(15) . . . . ? N5 N6 C36 N7 60.11(15) . . . . ? C39 N7 C37 C38 -0.30(17) . . . . ? C36 N7 C37 C38 -169.65(14) . . . . ? N7 C37 C38 N8 0.08(17) . . . . ? C39 N8 C38 C37 0.16(18) . . . . ? C40 N8 C38 C37 172.91(14) . . . . ? C38 N8 C39 N7 -0.33(17) . . . . ? C40 N8 C39 N7 -172.84(14) . . . . ? C38 N8 C39 Rh2 167.11(12) . . . . ? C40 N8 C39 Rh2 -5.4(2) . . . . ? C37 N7 C39 N8 0.39(17) . . . . ? C36 N7 C39 N8 170.52(13) . . . . ? C37 N7 C39 Rh2 -169.13(10) . . . . ? C36 N7 C39 Rh2 1.00(19) . . . . ? N5 Rh2 C39 N8 -125.51(15) . . . . ? C25 Rh2 C39 N8 85.78(16) . . . . ? C26 Rh2 C39 N8 47.61(16) . . . . ? C29 Rh2 C39 N8 -34.1(2) . . . . ? C30 Rh2 C39 N8 162.0(3) . . . . ? N5 Rh2 C39 N7 40.22(12) . . . . ? C25 Rh2 C39 N7 -108.49(12) . . . . ? C26 Rh2 C39 N7 -146.66(12) . . . . ? C29 Rh2 C39 N7 131.66(14) . . . . ? C30 Rh2 C39 N7 -32.3(4) . . . . ? C39 N8 C40 C41 79.80(19) . . . . ? C38 N8 C40 C41 -91.91(17) . . . . ? C39 N8 C40 C47 -101.34(17) . . . . ? C38 N8 C40 C47 86.95(18) . . . . ? C47 C40 C41 C43 0.1(2) . . . . ? N8 C40 C41 C43 178.86(13) . . . . ? C47 C40 C41 C42 -179.00(15) . . . . ? N8 C40 C41 C42 -0.2(2) . . . . ? C40 C41 C43 C44 0.4(2) . . . . ? C42 C41 C43 C44 179.48(16) . . . . ? C41 C43 C44 C46 -0.1(2) . . . . ? C41 C43 C44 C45 179.66(15) . . . . ? C43 C44 C46 C47 -0.7(2) . . . . ? C45 C44 C46 C47 179.53(14) . . . . ? C41 C40 C47 C46 -0.8(2) . . . . ? N8 C40 C47 C46 -179.62(12) . . . . ? C41 C40 C47 C48 179.41(14) . . . . ? N8 C40 C47 C48 0.6(2) . . . . ? C44 C46 C47 C40 1.2(2) . . . . ? C44 C46 C47 C48 -179.07(14) . . . . ? C85 B2 C73 C78 133.14(14) . . . . ? C79 B2 C73 C78 11.88(18) . . . . ? C91 B2 C73 C78 -104.27(15) . . . . ? C85 B2 C73 C74 -46.79(16) . . . . ? C79 B2 C73 C74 -168.05(12) . . . . ? C91 B2 C73 C74 75.81(15) . . . . ? C78 C73 C74 C75 1.7(2) . . . . ? B2 C73 C74 C75 -178.32(14) . . . . ? C73 C74 C75 C76 -1.9(2) . . . . ? C74 C75 C76 C77 0.8(2) . . . . ? C75 C76 C77 C78 0.4(2) . . . . ? C76 C77 C78 C73 -0.5(2) . . . . ? C74 C73 C78 C77 -0.5(2) . . . . ? B2 C73 C78 C77 179.57(13) . . . . ? C85 B2 C79 C84 1.34(18) . . . . ? C91 B2 C79 C84 -119.76(13) . . . . ? C73 B2 C79 C84 121.03(14) . . . . ? C85 B2 C79 C80 177.78(12) . . . . ? C91 B2 C79 C80 56.68(16) . . . . ? C73 B2 C79 C80 -62.53(16) . . . . ? C84 C79 C80 C81 -1.4(2) . . . . ? B2 C79 C80 C81 -178.19(13) . . . . ? C79 C80 C81 C82 0.1(2) . . . . ? C80 C81 C82 C83 0.7(2) . . . . ? C81 C82 C83 C84 -0.2(2) . . . . ? C82 C83 C84 C79 -1.2(2) . . . . ? C80 C79 C84 C83 1.9(2) . . . . ? B2 C79 C84 C83 178.56(13) . . . . ? C79 B2 C85 C90 -116.73(15) . . . . ? C91 B2 C85 C90 -0.3(2) . . . . ? C73 B2 C85 C90 120.83(15) . . . . ? C79 B2 C85 C86 62.24(17) . . . . ? C91 B2 C85 C86 178.71(13) . . . . ? C73 B2 C85 C86 -60.20(16) . . . . ? C90 C85 C86 C87 4.3(2) . . . . ? B2 C85 C86 C87 -174.79(15) . . . . ? C85 C86 C87 C88 -1.0(3) . . . . ? C86 C87 C88 C89 -2.7(3) . . . . ? C87 C88 C89 C90 2.9(3) . . . . ? C88 C89 C90 C85 0.6(3) . . . . ? C86 C85 C90 C89 -4.1(2) . . . . ? B2 C85 C90 C89 174.94(15) . . . . ? C85 B2 C91 C92 129.19(14) . . . . ? C79 B2 C91 C92 -111.14(14) . . . . ? C73 B2 C91 C92 9.50(18) . . . . ? C85 B2 C91 C96 -53.79(16) . . . . ? C79 B2 C91 C96 65.88(15) . . . . ? C73 B2 C91 C96 -173.48(12) . . . . ? C96 C91 C92 C93 2.6(2) . . . . ? B2 C91 C92 C93 179.79(13) . . . . ? C91 C92 C93 C94 -0.5(2) . . . . ? C92 C93 C94 C95 -1.4(2) . . . . ? C93 C94 C95 C96 1.0(2) . . . . ? C94 C95 C96 C91 1.4(2) . . . . ? C92 C91 C96 C95 -3.1(2) . . . . ? B2 C91 C96 C95 179.64(14) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 35.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.672 _refine_diff_density_min -0.700 _refine_diff_density_rms 0.061 # Attachment 'mp00401-17a.cif' data_mp00401 _database_code_depnum_ccdc_archive 'CCDC 724359' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H30 N4 Rh, C24 H20 B' _chemical_formula_sum 'C52 H50 B N4 Rh' _chemical_formula_weight 844.68 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' B B 0.0013 0.0007 '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 -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4027(2) _cell_length_b 12.9461(2) _cell_length_c 16.4453(2) _cell_angle_alpha 70.5990(10) _cell_angle_beta 80.0160(10) _cell_angle_gamma 84.8360(10) _cell_volume 2056.11(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 72079 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 35.631 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.364 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 0.458 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.757 _exptl_absorpt_correction_T_max 0.951 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 64528 _diffrn_reflns_av_R_equivalents 0.0581 _diffrn_reflns_av_sigmaI/netI 0.0421 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 35.00 _reflns_number_total 17905 _reflns_number_gt 15798 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect, KappaCCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP32 for windows (Farugia)' _computing_publication_material 'Ciftab (Sheldrick, 1997)' _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^)+(0.0339P)^2^+0.9850P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17905 _refine_ls_number_parameters 552 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0413 _refine_ls_R_factor_gt 0.0333 _refine_ls_wR_factor_ref 0.0838 _refine_ls_wR_factor_gt 0.0810 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.003 _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 0.266613(9) 0.085613(7) 0.662813(5) 0.01270(3) Uani 1 1 d . . . N1 N 0.32963(9) 0.10794(8) 0.77160(6) 0.01292(16) Uani 1 1 d . A . N2 N 0.25812(10) 0.18202(8) 0.80590(6) 0.01375(16) Uani 1 1 d . . . N3 N 0.21583(10) 0.30667(8) 0.66885(7) 0.01459(17) Uani 1 1 d . . . N4 N 0.32974(10) 0.32903(8) 0.54303(7) 0.01637(18) Uani 1 1 d . . . C1 C 0.11611(17) 0.09050(13) 0.58765(11) 0.0320(3) Uani 0.860(4) 1 d PD A 1 H1 H 0.087(2) 0.1636(19) 0.5707(15) 0.041(6) Uiso 0.860(4) 1 d P A 1 C2 C 0.23655(18) 0.06866(11) 0.54369(9) 0.0272(3) Uani 0.860(4) 1 d PD A 1 H2 H 0.278(2) 0.1245(18) 0.5001(15) 0.040(6) Uiso 0.860(4) 1 d P A 1 C3 C 0.2942(3) -0.04017(14) 0.53552(11) 0.0299(4) Uani 0.860(4) 1 d PD A 1 H3A H 0.3895 -0.0339 0.5155 0.036 Uiso 0.860(4) 1 calc PR A 1 H3B H 0.2550 -0.0576 0.4911 0.036 Uiso 0.860(4) 1 calc PR A 1 C4 C 0.2696(2) -0.13348(13) 0.62260(10) 0.0250(4) Uani 0.860(4) 1 d PD A 1 H4A H 0.1826 -0.1629 0.6287 0.030 Uiso 0.860(4) 1 calc PR A 1 H4B H 0.3356 -0.1933 0.6218 0.030 Uiso 0.860(4) 1 calc PR A 1 C5 C 0.27542(13) -0.09812(10) 0.70179(8) 0.0198(2) Uani 0.860(4) 1 d PD A 1 H5 H 0.347(2) -0.1150(17) 0.7266(14) 0.034(5) Uiso 0.860(4) 1 d P A 1 C6 C 0.16633(14) -0.06525(11) 0.74783(9) 0.0226(2) Uani 0.860(4) 1 d PD A 1 H6 H 0.1694(18) -0.0676(15) 0.8076(12) 0.023(4) Uiso 0.860(4) 1 d P A 1 C7 C 0.02706(17) -0.05473(19) 0.73088(16) 0.0349(5) Uani 0.860(4) 1 d PD A 1 H7A H -0.0258 -0.0127 0.7662 0.042 Uiso 0.860(4) 1 calc PR A 1 H7B H -0.0089 -0.1287 0.7499 0.042 Uiso 0.860(4) 1 calc PR A 1 C8 C 0.0149(2) 0.00233(19) 0.63477(16) 0.0390(5) Uani 0.860(4) 1 d PD A 1 H8A H -0.0738 0.0367 0.6306 0.047 Uiso 0.860(4) 1 calc PR A 1 H8B H 0.0250 -0.0533 0.6047 0.047 Uiso 0.860(4) 1 calc PR A 1 C1A C 0.11611(17) 0.09050(13) 0.58765(11) 0.0320(3) Uani 0.140(4) 1 d PD A 2 H1A H 0.087(2) 0.1636(19) 0.5707(15) 0.041(6) Uiso 0.140(4) 1 d P A 2 C2A C 0.23655(18) 0.06866(11) 0.54369(9) 0.0272(3) Uani 0.140(4) 1 d PD A 2 H2A H 0.278(2) 0.1245(18) 0.5001(15) 0.040(6) Uiso 0.140(4) 1 d P A 2 C3A C 0.2476(13) -0.0523(3) 0.5526(8) 0.0299(4) Uani 0.140(4) 1 d PD A 2 H3C H 0.2855 -0.0586 0.4948 0.036 Uiso 0.140(4) 1 calc PR A 2 H3D H 0.1580 -0.0800 0.5666 0.036 Uiso 0.140(4) 1 calc PR A 2 C4A C 0.3278(12) -0.1292(8) 0.6200(4) 0.0250(4) Uani 0.140(4) 1 d PD A 2 H4C H 0.3127 -0.2070 0.6294 0.030 Uiso 0.140(4) 1 calc PR A 2 H4D H 0.4223 -0.1160 0.6018 0.030 Uiso 0.140(4) 1 calc PR A 2 C5A C 0.27542(13) -0.09812(10) 0.70179(8) 0.0198(2) Uani 0.140(4) 1 d PD A 2 H5A H 0.347(2) -0.1150(17) 0.7266(14) 0.034(5) Uiso 0.140(4) 1 d P A 2 C6A C 0.16633(14) -0.06525(11) 0.74783(9) 0.0226(2) Uani 0.140(4) 1 d PD A 2 H6A H 0.1694(18) -0.0676(15) 0.8076(12) 0.023(4) Uiso 0.140(4) 1 d P A 2 C7A C 0.0459(9) -0.0634(10) 0.7077(10) 0.0349(5) Uani 0.140(4) 1 d PD A 2 H7C H -0.0249 -0.0946 0.7563 0.042 Uiso 0.140(4) 1 calc PR A 2 H7D H 0.0639 -0.1148 0.6736 0.042 Uiso 0.140(4) 1 calc PR A 2 C8A C -0.0090(6) 0.0433(10) 0.6486(7) 0.0390(5) Uani 0.140(4) 1 d PD A 2 H8C H -0.0494 0.0921 0.6820 0.047 Uiso 0.140(4) 1 calc PR A 2 H8D H -0.0737 0.0293 0.6162 0.047 Uiso 0.140(4) 1 calc PR A 2 C9 C 0.43589(11) 0.08055(9) 0.81162(7) 0.01258(17) Uani 1 1 d . . . C10 C 0.43190(11) 0.13700(10) 0.87207(7) 0.01432(18) Uani 1 1 d . A . H10 H 0.4949 0.1320 0.9088 0.017 Uiso 1 1 calc R . . C11 C 0.31818(11) 0.20089(9) 0.86714(7) 0.01337(18) Uani 1 1 d . A . C12 C 0.15773(11) 0.24880(10) 0.75812(7) 0.01559(19) Uani 1 1 d . A . H12A H 0.0884 0.2015 0.7577 0.019 Uiso 1 1 calc R . . H12B H 0.1176 0.3023 0.7872 0.019 Uiso 1 1 calc R . . C13 C 0.22580(12) 0.41885(10) 0.62926(8) 0.0184(2) Uani 1 1 d . A . H13 H 0.1897 0.4745 0.6531 0.022 Uiso 1 1 calc R . . C14 C 0.29726(13) 0.43278(10) 0.54986(9) 0.0198(2) Uani 1 1 d . A . H14 H 0.3210 0.5007 0.5067 0.024 Uiso 1 1 calc R . . C15 C 0.27817(11) 0.25034(9) 0.61598(7) 0.01447(18) Uani 1 1 d . A . C16 C 0.53490(11) -0.00051(9) 0.79368(7) 0.01271(17) Uani 1 1 d . A . C17 C 0.60215(12) -0.06557(10) 0.86074(8) 0.0179(2) Uani 1 1 d . . . H17 H 0.5860 -0.0545 0.9159 0.021 Uiso 1 1 calc R A . C18 C 0.69233(13) -0.14623(11) 0.84700(9) 0.0214(2) Uani 1 1 d . A . H18 H 0.7380 -0.1897 0.8928 0.026 Uiso 1 1 calc R . . C19 C 0.71618(12) -0.16380(10) 0.76690(9) 0.0199(2) Uani 1 1 d . . . H19 H 0.7757 -0.2207 0.7583 0.024 Uiso 1 1 calc R A . C20 C 0.65243(13) -0.09761(11) 0.69935(8) 0.0202(2) Uani 1 1 d . A . H20 H 0.6698 -0.1085 0.6441 0.024 Uiso 1 1 calc R . . C21 C 0.56328(12) -0.01550(10) 0.71203(8) 0.0168(2) Uani 1 1 d . . . H21 H 0.5216 0.0305 0.6651 0.020 Uiso 1 1 calc R A . C22 C 0.25858(11) 0.26981(9) 0.92005(7) 0.01374(18) Uani 1 1 d . . . C23 C 0.33560(12) 0.34451(10) 0.93297(7) 0.0164(2) Uani 1 1 d . A . H23 H 0.4242 0.3524 0.9060 0.020 Uiso 1 1 calc R . . C24 C 0.28171(14) 0.40720(11) 0.98560(8) 0.0205(2) Uani 1 1 d . . . H24 H 0.3337 0.4584 0.9941 0.025 Uiso 1 1 calc R A . C25 C 0.15237(14) 0.39535(11) 1.02584(8) 0.0225(2) Uani 1 1 d . A . H25 H 0.1162 0.4385 1.0616 0.027 Uiso 1 1 calc R . . C26 C 0.07590(13) 0.32031(12) 1.01373(8) 0.0210(2) Uani 1 1 d . . . H26 H -0.0123 0.3120 1.0415 0.025 Uiso 1 1 calc R A . C27 C 0.12849(11) 0.25729(10) 0.96095(8) 0.0169(2) Uani 1 1 d . A . H27 H 0.0763 0.2061 0.9528 0.020 Uiso 1 1 calc R . . C28 C 0.41666(13) 0.31018(12) 0.46909(8) 0.0227(2) Uani 1 1 d . A . H28A H 0.4450 0.2327 0.4844 0.034 Uiso 1 1 d R . . H28B H 0.4931 0.3556 0.4544 0.034 Uiso 1 1 d R . . H28C H 0.3702 0.3296 0.4188 0.034 Uiso 1 1 d R . . B1 B 0.75175(12) 0.40225(10) 0.76124(8) 0.01268(19) Uani 1 1 d . . . C29 C 0.87122(10) 0.48178(9) 0.75317(7) 0.01188(17) Uani 1 1 d . . . C30 C 0.96082(10) 0.45821(9) 0.81170(7) 0.01263(17) Uani 1 1 d . . . H30 H 0.9567 0.3899 0.8574 0.015 Uiso 1 1 calc R . . C31 C 1.05645(11) 0.53096(10) 0.80579(8) 0.01591(19) Uani 1 1 d . . . H31 H 1.1165 0.5111 0.8464 0.019 Uiso 1 1 calc R . . C32 C 1.06351(11) 0.63206(10) 0.74069(8) 0.0164(2) Uani 1 1 d . . . H32 H 1.1270 0.6824 0.7370 0.020 Uiso 1 1 calc R . . C33 C 0.97604(11) 0.65882(10) 0.68060(8) 0.01587(19) Uani 1 1 d . . . H33 H 0.9801 0.7276 0.6355 0.019 Uiso 1 1 calc R . . C34 C 0.88300(11) 0.58461(10) 0.68698(7) 0.01501(19) Uani 1 1 d . . . H34 H 0.8251 0.6039 0.6451 0.018 Uiso 1 1 calc R . . C35 C 0.61787(10) 0.47889(9) 0.77150(7) 0.01323(18) Uani 1 1 d . . . C36 C 0.60894(11) 0.54495(10) 0.82538(8) 0.0174(2) Uani 1 1 d . . . H36 H 0.6802 0.5428 0.8551 0.021 Uiso 1 1 calc R . . C37 C 0.50117(12) 0.61319(11) 0.83738(9) 0.0194(2) Uani 1 1 d . . . H37 H 0.4993 0.6551 0.8753 0.023 Uiso 1 1 calc R . . C38 C 0.39604(12) 0.61976(10) 0.79350(9) 0.0193(2) Uani 1 1 d . . . H38 H 0.3217 0.6658 0.8012 0.023 Uiso 1 1 calc R . . C39 C 0.40195(11) 0.55787(10) 0.73845(8) 0.0182(2) Uani 1 1 d . . . H39 H 0.3316 0.5626 0.7073 0.022 Uiso 1 1 calc R . . C40 C 0.51001(11) 0.48853(10) 0.72814(7) 0.01514(19) Uani 1 1 d . . . H40 H 0.5106 0.4464 0.6905 0.018 Uiso 1 1 calc R . . C41 C 0.75437(11) 0.29174(10) 0.84843(7) 0.01436(18) Uani 1 1 d . . . C42 C 0.70615(13) 0.29221(11) 0.93372(8) 0.0202(2) Uani 1 1 d . . . H42 H 0.6648 0.3574 0.9416 0.024 Uiso 1 1 calc R . . C43 C 0.71664(14) 0.20044(12) 1.00749(8) 0.0250(3) Uani 1 1 d . . . H43 H 0.6833 0.2045 1.0639 0.030 Uiso 1 1 calc R . . C44 C 0.77561(15) 0.10346(12) 0.99849(9) 0.0258(3) Uani 1 1 d . . . H44 H 0.7832 0.0410 1.0484 0.031 Uiso 1 1 calc R . . C45 C 0.82333(15) 0.09927(11) 0.91535(9) 0.0241(2) Uani 1 1 d . . . H45 H 0.8636 0.0334 0.9081 0.029 Uiso 1 1 calc R . . C46 C 0.81234(12) 0.19157(10) 0.84218(8) 0.0187(2) Uani 1 1 d . . . H46 H 0.8453 0.1865 0.7860 0.022 Uiso 1 1 calc R . . C47 C 0.76906(11) 0.36293(9) 0.67477(7) 0.01343(18) Uani 1 1 d . . . C48 C 0.87890(11) 0.38563(10) 0.60930(7) 0.01494(19) Uani 1 1 d . . . H48 H 0.9449 0.4287 0.6139 0.018 Uiso 1 1 calc R . . C49 C 0.89544(13) 0.34767(10) 0.53787(8) 0.0180(2) Uani 1 1 d . . . H49 H 0.9716 0.3648 0.4954 0.022 Uiso 1 1 calc R . . C50 C 0.80065(14) 0.28480(11) 0.52887(8) 0.0210(2) Uani 1 1 d . . . H50 H 0.8104 0.2599 0.4798 0.025 Uiso 1 1 calc R . . C51 C 0.69117(14) 0.25894(10) 0.59301(9) 0.0206(2) Uani 1 1 d . . . H51 H 0.6261 0.2153 0.5881 0.025 Uiso 1 1 calc R . . C52 C 0.67644(12) 0.29670(10) 0.66430(8) 0.0172(2) Uani 1 1 d . . . H52 H 0.6013 0.2772 0.7075 0.021 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.01860(4) 0.01100(4) 0.00926(4) -0.00376(3) -0.00387(3) 0.00091(3) N1 0.0170(4) 0.0120(4) 0.0105(4) -0.0048(3) -0.0032(3) 0.0026(3) N2 0.0166(4) 0.0149(4) 0.0114(4) -0.0067(3) -0.0038(3) 0.0039(3) N3 0.0188(4) 0.0125(4) 0.0133(4) -0.0050(3) -0.0045(3) 0.0022(3) N4 0.0196(4) 0.0146(4) 0.0126(4) -0.0012(3) -0.0034(3) 0.0007(3) C1 0.0405(8) 0.0265(7) 0.0362(8) -0.0107(6) -0.0264(7) 0.0047(6) C2 0.0547(9) 0.0162(5) 0.0144(5) -0.0052(4) -0.0130(6) -0.0033(6) C3 0.0539(13) 0.0218(7) 0.0148(7) -0.0099(6) 0.0041(7) -0.0074(7) C4 0.0397(11) 0.0144(6) 0.0194(6) -0.0074(5) 0.0035(7) -0.0008(7) C5 0.0259(6) 0.0131(5) 0.0179(5) -0.0015(4) -0.0037(4) -0.0012(4) C6 0.0279(6) 0.0201(6) 0.0199(6) -0.0074(5) 0.0015(5) -0.0079(5) C7 0.0197(7) 0.0345(9) 0.0505(13) -0.0190(9) 0.0078(8) -0.0054(7) C8 0.0264(8) 0.0378(11) 0.0605(14) -0.0206(10) -0.0191(9) 0.0017(8) C1A 0.0405(8) 0.0265(7) 0.0362(8) -0.0107(6) -0.0264(7) 0.0047(6) C2A 0.0547(9) 0.0162(5) 0.0144(5) -0.0052(4) -0.0130(6) -0.0033(6) C3A 0.0539(13) 0.0218(7) 0.0148(7) -0.0099(6) 0.0041(7) -0.0074(7) C4A 0.0397(11) 0.0144(6) 0.0194(6) -0.0074(5) 0.0035(7) -0.0008(7) C5A 0.0259(6) 0.0131(5) 0.0179(5) -0.0015(4) -0.0037(4) -0.0012(4) C6A 0.0279(6) 0.0201(6) 0.0199(6) -0.0074(5) 0.0015(5) -0.0079(5) C7A 0.0197(7) 0.0345(9) 0.0505(13) -0.0190(9) 0.0078(8) -0.0054(7) C8A 0.0264(8) 0.0378(11) 0.0605(14) -0.0206(10) -0.0191(9) 0.0017(8) C9 0.0148(4) 0.0131(4) 0.0088(4) -0.0024(3) -0.0015(3) -0.0001(3) C10 0.0163(4) 0.0167(5) 0.0108(4) -0.0055(4) -0.0026(3) 0.0006(4) C11 0.0165(4) 0.0150(5) 0.0091(4) -0.0047(3) -0.0017(3) -0.0005(4) C12 0.0172(5) 0.0175(5) 0.0124(4) -0.0057(4) -0.0040(4) 0.0043(4) C13 0.0229(5) 0.0124(5) 0.0215(5) -0.0057(4) -0.0086(4) 0.0024(4) C14 0.0232(5) 0.0128(5) 0.0217(6) -0.0019(4) -0.0065(4) 0.0000(4) C15 0.0189(5) 0.0133(4) 0.0112(4) -0.0034(4) -0.0043(4) 0.0017(4) C16 0.0140(4) 0.0129(4) 0.0104(4) -0.0035(3) -0.0004(3) -0.0003(3) C17 0.0190(5) 0.0210(5) 0.0126(5) -0.0048(4) -0.0036(4) 0.0044(4) C18 0.0209(5) 0.0218(6) 0.0195(5) -0.0049(4) -0.0054(4) 0.0065(4) C19 0.0181(5) 0.0171(5) 0.0227(6) -0.0067(4) 0.0005(4) 0.0023(4) C20 0.0233(5) 0.0211(5) 0.0165(5) -0.0090(4) 0.0009(4) 0.0018(4) C21 0.0208(5) 0.0174(5) 0.0114(4) -0.0046(4) -0.0016(4) 0.0017(4) C22 0.0175(5) 0.0152(5) 0.0089(4) -0.0048(3) -0.0023(3) 0.0013(4) C23 0.0214(5) 0.0177(5) 0.0108(4) -0.0055(4) -0.0016(4) -0.0021(4) C24 0.0319(6) 0.0187(5) 0.0136(5) -0.0081(4) -0.0047(4) 0.0000(5) C25 0.0315(6) 0.0237(6) 0.0144(5) -0.0106(4) -0.0057(5) 0.0102(5) C26 0.0192(5) 0.0297(6) 0.0139(5) -0.0088(5) -0.0031(4) 0.0085(5) C27 0.0168(5) 0.0220(5) 0.0120(4) -0.0059(4) -0.0027(4) 0.0019(4) C28 0.0223(5) 0.0279(6) 0.0142(5) -0.0033(4) -0.0004(4) 0.0002(5) B1 0.0132(5) 0.0151(5) 0.0101(5) -0.0040(4) -0.0021(4) -0.0015(4) C29 0.0115(4) 0.0141(4) 0.0103(4) -0.0046(3) -0.0013(3) 0.0004(3) C30 0.0116(4) 0.0153(4) 0.0115(4) -0.0051(3) -0.0018(3) 0.0005(3) C31 0.0125(4) 0.0219(5) 0.0154(5) -0.0081(4) -0.0037(4) -0.0003(4) C32 0.0125(4) 0.0188(5) 0.0194(5) -0.0089(4) -0.0005(4) -0.0023(4) C33 0.0154(4) 0.0145(5) 0.0164(5) -0.0040(4) -0.0008(4) -0.0007(4) C34 0.0145(4) 0.0162(5) 0.0137(4) -0.0031(4) -0.0037(4) -0.0010(4) C35 0.0126(4) 0.0152(5) 0.0115(4) -0.0034(4) -0.0018(3) -0.0020(3) C36 0.0144(4) 0.0212(5) 0.0192(5) -0.0095(4) -0.0043(4) 0.0000(4) C37 0.0167(5) 0.0202(5) 0.0241(6) -0.0111(5) -0.0022(4) -0.0005(4) C38 0.0147(5) 0.0178(5) 0.0235(6) -0.0049(4) -0.0020(4) 0.0008(4) C39 0.0140(5) 0.0211(5) 0.0183(5) -0.0036(4) -0.0049(4) -0.0003(4) C40 0.0140(4) 0.0181(5) 0.0130(4) -0.0039(4) -0.0025(4) -0.0022(4) C41 0.0132(4) 0.0171(5) 0.0118(4) -0.0030(4) -0.0016(3) -0.0033(4) C42 0.0229(5) 0.0230(6) 0.0129(5) -0.0042(4) -0.0014(4) 0.0000(4) C43 0.0300(6) 0.0290(7) 0.0112(5) -0.0012(5) -0.0002(4) -0.0028(5) C44 0.0325(7) 0.0222(6) 0.0162(5) 0.0036(5) -0.0038(5) -0.0059(5) C45 0.0319(7) 0.0169(5) 0.0208(6) -0.0020(4) -0.0049(5) -0.0008(5) C46 0.0229(5) 0.0168(5) 0.0145(5) -0.0031(4) -0.0018(4) -0.0011(4) C47 0.0149(4) 0.0141(4) 0.0110(4) -0.0032(3) -0.0028(3) -0.0010(3) C48 0.0163(5) 0.0161(5) 0.0133(4) -0.0057(4) -0.0028(4) 0.0000(4) C49 0.0227(5) 0.0182(5) 0.0133(5) -0.0067(4) -0.0005(4) 0.0010(4) C50 0.0309(6) 0.0186(5) 0.0165(5) -0.0092(4) -0.0049(5) 0.0000(5) C51 0.0289(6) 0.0169(5) 0.0192(5) -0.0074(4) -0.0068(5) -0.0044(4) C52 0.0198(5) 0.0173(5) 0.0154(5) -0.0056(4) -0.0025(4) -0.0051(4) _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 C15 2.0196(11) . ? Rh1 C2 2.1200(13) . ? Rh1 N1 2.1209(9) . ? Rh1 C1 2.1412(14) . ? Rh1 C6 2.2146(13) . ? Rh1 C5 2.2461(12) . ? N1 C9 1.3444(14) . ? N1 N2 1.3700(13) . ? N2 C11 1.3687(14) . ? N2 C12 1.4582(14) . ? N3 C15 1.3597(15) . ? N3 C13 1.3855(15) . ? N3 C12 1.4577(16) . ? N4 C15 1.3520(15) . ? N4 C14 1.3915(16) . ? N4 C28 1.4601(17) . ? C1 C2 1.389(3) . ? C1 C8 1.536(3) . ? C1 H1 0.93(2) . ? C1 H1A 0.93(2) . ? C2 C3 1.519(2) . ? C2 H2 0.91(2) . ? C2 H2A 0.91(2) . ? C3 C4 1.535(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.529(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.3680(19) . ? C5 H5 0.88(2) . ? C5 H5A 0.88(2) . ? C6 C7 1.508(2) . ? C6 H6 0.978(19) . ? C6 H6A 0.978(19) . ? C7 C8 1.529(3) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C3A C4A 1.534(3) . ? C3A H3C 0.9900 . ? C3A H3D 0.9900 . ? C4A H4C 0.9900 . ? C4A H4D 0.9900 . ? C7A C8A 1.528(3) . ? C7A H7C 0.9900 . ? C7A H7D 0.9900 . ? C8A H8C 0.9900 . ? C8A H8D 0.9900 . ? C9 C10 1.4095(16) . ? C9 C16 1.4680(15) . ? C10 C11 1.3794(16) . ? C10 H10 0.9500 . ? C11 C22 1.4719(16) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.3495(19) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C16 C21 1.3975(16) . ? C16 C17 1.3998(16) . ? C17 C18 1.3886(17) . ? C17 H17 0.9500 . ? C18 C19 1.3871(19) . ? C18 H18 0.9500 . ? C19 C20 1.3889(18) . ? C19 H19 0.9500 . ? C20 C21 1.3914(17) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.3991(16) . ? C22 C27 1.4006(16) . ? C23 C24 1.3923(17) . ? C23 H23 0.9500 . ? C24 C25 1.390(2) . ? C24 H24 0.9500 . ? C25 C26 1.392(2) . ? C25 H25 0.9500 . ? C26 C27 1.3941(17) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? B1 C47 1.6399(17) . ? B1 C29 1.6445(16) . ? B1 C35 1.6534(17) . ? B1 C41 1.6574(17) . ? C29 C30 1.3976(15) . ? C29 C34 1.4116(16) . ? C30 C31 1.4002(16) . ? C30 H30 0.9500 . ? C31 C32 1.3870(17) . ? C31 H31 0.9500 . ? C32 C33 1.3972(16) . ? C32 H32 0.9500 . ? C33 C34 1.3914(16) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C40 1.4058(15) . ? C35 C36 1.4092(16) . ? C36 C37 1.3918(17) . ? C36 H36 0.9500 . ? C37 C38 1.3928(17) . ? C37 H37 0.9500 . ? C38 C39 1.3854(19) . ? C38 H38 0.9500 . ? C39 C40 1.3970(17) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C42 1.4073(17) . ? C41 C46 1.4079(17) . ? C42 C43 1.4001(18) . ? C42 H42 0.9500 . ? C43 C44 1.388(2) . ? C43 H43 0.9500 . ? C44 C45 1.388(2) . ? C44 H44 0.9500 . ? C45 C46 1.3989(18) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48 1.4053(16) . ? C47 C52 1.4133(16) . ? C48 C49 1.3962(16) . ? C48 H48 0.9500 . ? C49 C50 1.3899(18) . ? C49 H49 0.9500 . ? C50 C51 1.3926(19) . ? C50 H50 0.9500 . ? C51 C52 1.3937(17) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? 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 C15 Rh1 C2 95.23(5) . . ? C15 Rh1 N1 82.09(4) . . ? C2 Rh1 N1 170.34(6) . . ? C15 Rh1 C1 91.45(5) . . ? C2 Rh1 C1 38.06(7) . . ? N1 Rh1 C1 150.79(6) . . ? C15 Rh1 C6 151.49(5) . . ? C2 Rh1 C6 95.63(5) . . ? N1 Rh1 C6 90.98(5) . . ? C1 Rh1 C6 81.19(6) . . ? C15 Rh1 C5 172.73(5) . . ? C2 Rh1 C5 81.08(5) . . ? N1 Rh1 C5 100.52(4) . . ? C1 Rh1 C5 89.45(6) . . ? C6 Rh1 C5 35.71(5) . . ? C9 N1 N2 105.92(9) . . ? C9 N1 Rh1 136.78(8) . . ? N2 N1 Rh1 116.43(7) . . ? C11 N2 N1 111.04(9) . . ? C11 N2 C12 128.74(10) . . ? N1 N2 C12 117.60(9) . . ? C15 N3 C13 111.76(10) . . ? C15 N3 C12 120.61(10) . . ? C13 N3 C12 127.44(10) . . ? C15 N4 C14 110.85(10) . . ? C15 N4 C28 125.67(11) . . ? C14 N4 C28 123.31(11) . . ? C2 C1 C8 122.85(16) . . ? C2 C1 Rh1 70.15(8) . . ? C8 C1 Rh1 112.80(12) . . ? C2 C1 H1 115.5(14) . . ? C8 C1 H1 118.1(14) . . ? Rh1 C1 H1 104.3(14) . . ? C2 C1 H1A 115.5(14) . . ? C8 C1 H1A 118.1(14) . . ? Rh1 C1 H1A 104.3(14) . . ? C1 C2 C3 128.69(16) . . ? C1 C2 Rh1 71.80(8) . . ? C3 C2 Rh1 110.78(10) . . ? C1 C2 H2 118.7(14) . . ? C3 C2 H2 109.5(14) . . ? Rh1 C2 H2 106.9(14) . . ? C1 C2 H2A 118.7(14) . . ? C3 C2 H2A 109.5(14) . . ? Rh1 C2 H2A 106.9(14) . . ? C2 C3 C4 111.69(14) . . ? C2 C3 H3A 109.3 . . ? C4 C3 H3A 109.3 . . ? C2 C3 H3B 109.3 . . ? C4 C3 H3B 109.3 . . ? H3A C3 H3B 107.9 . . ? C5 C4 C3 113.40(13) . . ? C5 C4 H4A 108.9 . . ? C3 C4 H4A 108.9 . . ? C5 C4 H4B 108.9 . . ? C3 C4 H4B 108.9 . . ? H4A C4 H4B 107.7 . . ? C6 C5 C4 122.34(14) . . ? C6 C5 Rh1 70.89(8) . . ? C4 C5 Rh1 109.78(9) . . ? C6 C5 H5 117.3(14) . . ? C4 C5 H5 118.5(14) . . ? Rh1 C5 H5 101.9(14) . . ? C6 C5 H5A 117.3(14) . . ? C4 C5 H5A 118.5(14) . . ? Rh1 C5 H5A 101.9(14) . . ? C5 C6 C7 128.39(15) . . ? C5 C6 Rh1 73.40(8) . . ? C7 C6 Rh1 108.16(11) . . ? C5 C6 H6 118.6(11) . . ? C7 C6 H6 110.6(11) . . ? Rh1 C6 H6 105.4(11) . . ? C5 C6 H6A 118.6(11) . . ? C7 C6 H6A 110.6(11) . . ? Rh1 C6 H6A 105.4(11) . . ? C6 C7 C8 112.72(16) . . ? C6 C7 H7A 109.0 . . ? C8 C7 H7A 109.0 . . ? C6 C7 H7B 109.0 . . ? C8 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? C7 C8 C1 113.35(15) . . ? C7 C8 H8A 108.9 . . ? C1 C8 H8A 108.9 . . ? C7 C8 H8B 108.9 . . ? C1 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? C4A C3A H3C 107.7 . . ? C4A C3A H3D 107.7 . . ? H3C C3A H3D 107.1 . . ? C3A C4A H4C 111.3 . . ? C3A C4A H4D 111.3 . . ? H4C C4A H4D 109.2 . . ? C8A C7A H7C 107.0 . . ? C8A C7A H7D 107.0 . . ? H7C C7A H7D 106.7 . . ? C7A C8A H8C 111.7 . . ? C7A C8A H8D 111.7 . . ? H8C C8A H8D 109.4 . . ? N1 C9 C10 110.12(10) . . ? N1 C9 C16 121.98(10) . . ? C10 C9 C16 127.86(10) . . ? C11 C10 C9 106.20(10) . . ? C11 C10 H10 126.9 . . ? C9 C10 H10 126.9 . . ? N2 C11 C10 106.72(10) . . ? N2 C11 C22 123.04(10) . . ? C10 C11 C22 130.00(10) . . ? N3 C12 N2 109.60(9) . . ? N3 C12 H12A 109.8 . . ? N2 C12 H12A 109.8 . . ? N3 C12 H12B 109.8 . . ? N2 C12 H12B 109.8 . . ? H12A C12 H12B 108.2 . . ? C14 C13 N3 105.88(11) . . ? C14 C13 H13 127.1 . . ? N3 C13 H13 127.1 . . ? C13 C14 N4 107.23(11) . . ? C13 C14 H14 126.4 . . ? N4 C14 H14 126.4 . . ? N4 C15 N3 104.27(10) . . ? N4 C15 Rh1 139.23(9) . . ? N3 C15 Rh1 116.49(8) . . ? C21 C16 C17 118.96(10) . . ? C21 C16 C9 122.11(10) . . ? C17 C16 C9 118.93(10) . . ? C18 C17 C16 120.36(11) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C19 C18 C17 120.42(11) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C18 C19 C20 119.52(11) . . ? C18 C19 H19 120.2 . . ? C20 C19 H19 120.2 . . ? C19 C20 C21 120.51(12) . . ? C19 C20 H20 119.7 . . ? C21 C20 H20 119.7 . . ? C20 C21 C16 120.15(11) . . ? C20 C21 H21 119.9 . . ? C16 C21 H21 119.9 . . ? C23 C22 C27 119.98(11) . . ? C23 C22 C11 119.11(10) . . ? C27 C22 C11 120.82(11) . . ? C24 C23 C22 119.67(11) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C25 C24 C23 120.42(12) . . ? C25 C24 H24 119.8 . . ? C23 C24 H24 119.8 . . ? C24 C25 C26 120.00(12) . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C25 C26 C27 120.17(12) . . ? C25 C26 H26 119.9 . . ? C27 C26 H26 119.9 . . ? C26 C27 C22 119.75(12) . . ? C26 C27 H27 120.1 . . ? C22 C27 H27 120.1 . . ? N4 C28 H28A 109.5 . . ? N4 C28 H28B 109.4 . . ? H28A C28 H28B 109.5 . . ? N4 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C47 B1 C29 110.09(9) . . ? C47 B1 C35 113.11(9) . . ? C29 B1 C35 104.21(9) . . ? C47 B1 C41 108.42(9) . . ? C29 B1 C41 109.84(9) . . ? C35 B1 C41 111.11(9) . . ? C30 C29 C34 115.55(10) . . ? C30 C29 B1 124.36(10) . . ? C34 C29 B1 119.97(9) . . ? C29 C30 C31 122.78(10) . . ? C29 C30 H30 118.6 . . ? C31 C30 H30 118.6 . . ? C32 C31 C30 119.97(10) . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C32 C33 119.13(11) . . ? C31 C32 H32 120.4 . . ? C33 C32 H32 120.4 . . ? C34 C33 C32 119.91(11) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C29 122.66(10) . . ? C33 C34 H34 118.7 . . ? C29 C34 H34 118.7 . . ? C40 C35 C36 114.94(10) . . ? C40 C35 B1 125.86(10) . . ? C36 C35 B1 119.16(9) . . ? C37 C36 C35 123.46(11) . . ? C37 C36 H36 118.3 . . ? C35 C36 H36 118.3 . . ? C36 C37 C38 119.69(12) . . ? C36 C37 H37 120.2 . . ? C38 C37 H37 120.2 . . ? C39 C38 C37 118.74(11) . . ? C39 C38 H38 120.6 . . ? C37 C38 H38 120.6 . . ? C38 C39 C40 120.86(11) . . ? C38 C39 H39 119.6 . . ? C40 C39 H39 119.6 . . ? C39 C40 C35 122.30(11) . . ? C39 C40 H40 118.8 . . ? C35 C40 H40 118.8 . . ? C42 C41 C46 115.23(11) . . ? C42 C41 B1 123.04(11) . . ? C46 C41 B1 121.64(10) . . ? C43 C42 C41 122.66(13) . . ? C43 C42 H42 118.7 . . ? C41 C42 H42 118.7 . . ? C44 C43 C42 120.26(13) . . ? C44 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? C45 C44 C43 118.87(12) . . ? C45 C44 H44 120.6 . . ? C43 C44 H44 120.6 . . ? C44 C45 C46 120.31(13) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C45 C46 C41 122.66(12) . . ? C45 C46 H46 118.7 . . ? C41 C46 H46 118.7 . . ? C48 C47 C52 115.20(10) . . ? C48 C47 B1 123.36(10) . . ? C52 C47 B1 121.31(10) . . ? C49 C48 C47 122.94(11) . . ? C49 C48 H48 118.5 . . ? C47 C48 H48 118.5 . . ? C50 C49 C48 120.12(12) . . ? C50 C49 H49 119.9 . . ? C48 C49 H49 119.9 . . ? C49 C50 C51 118.81(11) . . ? C49 C50 H50 120.6 . . ? C51 C50 H50 120.6 . . ? C50 C51 C52 120.44(12) . . ? C50 C51 H51 119.8 . . ? C52 C51 H51 119.8 . . ? C51 C52 C47 122.46(11) . . ? C51 C52 H52 118.8 . . ? C47 C52 H52 118.8 . . ? 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 C15 Rh1 N1 C9 -114.74(12) . . . . ? C1 Rh1 N1 C9 166.56(13) . . . . ? C6 Rh1 N1 C9 93.01(12) . . . . ? C5 Rh1 N1 C9 58.38(12) . . . . ? C15 Rh1 N1 N2 52.77(8) . . . . ? C1 Rh1 N1 N2 -25.93(15) . . . . ? C6 Rh1 N1 N2 -99.48(9) . . . . ? C5 Rh1 N1 N2 -134.11(8) . . . . ? C9 N1 N2 C11 -0.25(12) . . . . ? Rh1 N1 N2 C11 -171.39(7) . . . . ? C9 N1 N2 C12 163.02(10) . . . . ? Rh1 N1 N2 C12 -8.12(13) . . . . ? C15 Rh1 C1 C2 96.63(9) . . . . ? N1 Rh1 C1 C2 172.94(8) . . . . ? C6 Rh1 C1 C2 -111.05(9) . . . . ? C5 Rh1 C1 C2 -76.15(9) . . . . ? C15 Rh1 C1 C8 -145.09(14) . . . . ? C2 Rh1 C1 C8 118.28(17) . . . . ? N1 Rh1 C1 C8 -68.79(18) . . . . ? C6 Rh1 C1 C8 7.23(14) . . . . ? C5 Rh1 C1 C8 42.12(14) . . . . ? C8 C1 C2 C3 -2.5(2) . . . . ? Rh1 C1 C2 C3 102.42(16) . . . . ? C8 C1 C2 Rh1 -104.90(15) . . . . ? C15 Rh1 C2 C1 -85.67(9) . . . . ? C6 Rh1 C2 C1 67.93(10) . . . . ? C5 Rh1 C2 C1 100.65(10) . . . . ? C15 Rh1 C2 C3 148.95(14) . . . . ? C1 Rh1 C2 C3 -125.39(17) . . . . ? C6 Rh1 C2 C3 -57.45(14) . . . . ? C5 Rh1 C2 C3 -24.74(13) . . . . ? C1 C2 C3 C4 -42.6(3) . . . . ? Rh1 C2 C3 C4 40.3(2) . . . . ? C2 C3 C4 C5 -35.9(3) . . . . ? C3 C4 C5 C6 93.9(2) . . . . ? C3 C4 C5 Rh1 14.5(2) . . . . ? C2 Rh1 C5 C6 -112.86(10) . . . . ? N1 Rh1 C5 C6 76.80(9) . . . . ? C1 Rh1 C5 C6 -75.57(10) . . . . ? C2 Rh1 C5 C4 5.63(12) . . . . ? N1 Rh1 C5 C4 -164.70(11) . . . . ? C1 Rh1 C5 C4 42.92(12) . . . . ? C6 Rh1 C5 C4 118.49(15) . . . . ? C4 C5 C6 C7 -1.5(2) . . . . ? Rh1 C5 C6 C7 100.30(17) . . . . ? C4 C5 C6 Rh1 -101.80(12) . . . . ? C15 Rh1 C6 C5 178.09(9) . . . . ? C2 Rh1 C6 C5 66.16(9) . . . . ? N1 Rh1 C6 C5 -106.79(8) . . . . ? C1 Rh1 C6 C5 101.48(9) . . . . ? C15 Rh1 C6 C7 52.35(17) . . . . ? C2 Rh1 C6 C7 -59.58(13) . . . . ? N1 Rh1 C6 C7 127.47(12) . . . . ? C1 Rh1 C6 C7 -24.26(13) . . . . ? C5 Rh1 C6 C7 -125.74(16) . . . . ? C5 C6 C7 C8 -45.3(3) . . . . ? Rh1 C6 C7 C8 37.6(2) . . . . ? C6 C7 C8 C1 -33.2(3) . . . . ? C2 C1 C8 C7 91.7(2) . . . . ? Rh1 C1 C8 C7 11.3(2) . . . . ? N2 N1 C9 C10 0.29(12) . . . . ? Rh1 N1 C9 C10 168.67(9) . . . . ? N2 N1 C9 C16 178.14(10) . . . . ? Rh1 N1 C9 C16 -13.48(17) . . . . ? N1 C9 C10 C11 -0.22(13) . . . . ? C16 C9 C10 C11 -177.91(11) . . . . ? N1 N2 C11 C10 0.12(13) . . . . ? C12 N2 C11 C10 -160.79(11) . . . . ? N1 N2 C11 C22 -174.82(10) . . . . ? C12 N2 C11 C22 24.27(18) . . . . ? C9 C10 C11 N2 0.06(13) . . . . ? C9 C10 C11 C22 174.52(11) . . . . ? C15 N3 C12 N2 58.73(14) . . . . ? C13 N3 C12 N2 -115.74(12) . . . . ? C11 N2 C12 N3 104.44(13) . . . . ? N1 N2 C12 N3 -55.41(13) . . . . ? C15 N3 C13 C14 -0.54(14) . . . . ? C12 N3 C13 C14 174.34(11) . . . . ? N3 C13 C14 N4 -0.31(14) . . . . ? C15 N4 C14 C13 1.06(14) . . . . ? C28 N4 C14 C13 -174.44(11) . . . . ? C14 N4 C15 N3 -1.34(13) . . . . ? C28 N4 C15 N3 174.03(11) . . . . ? C14 N4 C15 Rh1 177.17(10) . . . . ? C28 N4 C15 Rh1 -7.5(2) . . . . ? C13 N3 C15 N4 1.15(13) . . . . ? C12 N3 C15 N4 -174.12(10) . . . . ? C13 N3 C15 Rh1 -177.75(8) . . . . ? C12 N3 C15 Rh1 6.97(14) . . . . ? C2 Rh1 C15 N4 -40.16(14) . . . . ? N1 Rh1 C15 N4 130.50(13) . . . . ? C1 Rh1 C15 N4 -78.10(14) . . . . ? C6 Rh1 C15 N4 -152.18(12) . . . . ? C2 Rh1 C15 N3 138.22(10) . . . . ? N1 Rh1 C15 N3 -51.12(8) . . . . ? C1 Rh1 C15 N3 100.28(10) . . . . ? C6 Rh1 C15 N3 26.20(15) . . . . ? N1 C9 C16 C21 31.25(17) . . . . ? C10 C9 C16 C21 -151.31(12) . . . . ? N1 C9 C16 C17 -148.14(11) . . . . ? C10 C9 C16 C17 29.30(17) . . . . ? C21 C16 C17 C18 -2.20(18) . . . . ? C9 C16 C17 C18 177.21(12) . . . . ? C16 C17 C18 C19 -0.4(2) . . . . ? C17 C18 C19 C20 2.2(2) . . . . ? C18 C19 C20 C21 -1.2(2) . . . . ? C19 C20 C21 C16 -1.4(2) . . . . ? C17 C16 C21 C20 3.13(18) . . . . ? C9 C16 C21 C20 -176.27(11) . . . . ? N2 C11 C22 C23 -136.58(12) . . . . ? C10 C11 C22 C23 49.75(17) . . . . ? N2 C11 C22 C27 46.78(16) . . . . ? C10 C11 C22 C27 -126.89(13) . . . . ? C27 C22 C23 C24 -0.90(17) . . . . ? C11 C22 C23 C24 -177.56(11) . . . . ? C22 C23 C24 C25 0.51(18) . . . . ? C23 C24 C25 C26 0.10(19) . . . . ? C24 C25 C26 C27 -0.33(19) . . . . ? C25 C26 C27 C22 -0.06(18) . . . . ? C23 C22 C27 C26 0.67(17) . . . . ? C11 C22 C27 C26 177.28(11) . . . . ? C47 B1 C29 C30 -119.22(11) . . . . ? C35 B1 C29 C30 119.19(11) . . . . ? C41 B1 C29 C30 0.09(15) . . . . ? C47 B1 C29 C34 64.99(13) . . . . ? C35 B1 C29 C34 -56.59(12) . . . . ? C41 B1 C29 C34 -175.69(10) . . . . ? C34 C29 C30 C31 -0.05(16) . . . . ? B1 C29 C30 C31 -176.00(10) . . . . ? C29 C30 C31 C32 1.14(18) . . . . ? C30 C31 C32 C33 -1.29(17) . . . . ? C31 C32 C33 C34 0.38(18) . . . . ? C32 C33 C34 C29 0.75(18) . . . . ? C30 C29 C34 C33 -0.90(17) . . . . ? B1 C29 C34 C33 175.25(11) . . . . ? C47 B1 C35 C40 16.42(16) . . . . ? C29 B1 C35 C40 135.98(11) . . . . ? C41 B1 C35 C40 -105.78(12) . . . . ? C47 B1 C35 C36 -161.03(10) . . . . ? C29 B1 C35 C36 -41.47(13) . . . . ? C41 B1 C35 C36 76.77(13) . . . . ? C40 C35 C36 C37 1.48(18) . . . . ? B1 C35 C36 C37 179.20(11) . . . . ? C35 C36 C37 C38 -1.2(2) . . . . ? C36 C37 C38 C39 -0.19(19) . . . . ? C37 C38 C39 C40 1.16(19) . . . . ? C38 C39 C40 C35 -0.83(19) . . . . ? C36 C35 C40 C39 -0.47(17) . . . . ? B1 C35 C40 C39 -178.01(11) . . . . ? C47 B1 C41 C42 -161.44(11) . . . . ? C29 B1 C41 C42 78.23(13) . . . . ? C35 B1 C41 C42 -36.55(14) . . . . ? C47 B1 C41 C46 22.18(14) . . . . ? C29 B1 C41 C46 -98.15(12) . . . . ? C35 B1 C41 C46 147.07(11) . . . . ? C46 C41 C42 C43 0.99(18) . . . . ? B1 C41 C42 C43 -175.60(12) . . . . ? C41 C42 C43 C44 -0.5(2) . . . . ? C42 C43 C44 C45 -0.2(2) . . . . ? C43 C44 C45 C46 0.2(2) . . . . ? C44 C45 C46 C41 0.4(2) . . . . ? C42 C41 C46 C45 -0.93(18) . . . . ? B1 C41 C46 C45 175.71(12) . . . . ? C29 B1 C47 C48 6.41(15) . . . . ? C35 B1 C47 C48 122.53(11) . . . . ? C41 B1 C47 C48 -113.78(12) . . . . ? C29 B1 C47 C52 -177.88(10) . . . . ? C35 B1 C47 C52 -61.76(14) . . . . ? C41 B1 C47 C52 61.94(13) . . . . ? C52 C47 C48 C49 1.12(17) . . . . ? B1 C47 C48 C49 177.07(11) . . . . ? C47 C48 C49 C50 0.30(19) . . . . ? C48 C49 C50 C51 -1.28(19) . . . . ? C49 C50 C51 C52 0.8(2) . . . . ? C50 C51 C52 C47 0.7(2) . . . . ? C48 C47 C52 C51 -1.61(17) . . . . ? B1 C47 C52 C51 -177.66(11) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 35.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.152 _refine_diff_density_min -1.129 _refine_diff_density_rms 0.084 # Attachment 'mp00501-16c.cif' data_mp00501 _database_code_depnum_ccdc_archive 'CCDC 724360' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C19 H28 N4 Rh), 2(C24 H20 B), C H2 Cl2' _chemical_formula_sum 'C87 H98 B2 Cl2 N8 Rh2' _chemical_formula_weight 1554.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.3719(2) _cell_length_b 14.3921(2) _cell_length_c 21.9391(3) _cell_angle_alpha 97.5270(10) _cell_angle_beta 98.5040(10) _cell_angle_gamma 96.0850(10) _cell_volume 3798.74(10) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 126741 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 33.142 _exptl_crystal_description piece _exptl_crystal_colour yellow _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.359 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1620 _exptl_absorpt_coefficient_mu 0.556 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.857 _exptl_absorpt_correction_T_max 0.904 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 106162 _diffrn_reflns_av_R_equivalents 0.0442 _diffrn_reflns_av_sigmaI/netI 0.0417 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 33.00 _reflns_number_total 28579 _reflns_number_gt 22913 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect, KappaCCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP32 for windows (Farugia)' _computing_publication_material 'Ciftab (Sheldrick, 1997)' _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^)+(0.0292P)^2^+1.1449P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 28579 _refine_ls_number_parameters 952 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0312 _refine_ls_wR_factor_ref 0.0740 _refine_ls_wR_factor_gt 0.0698 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.059 _refine_ls_shift/su_max 0.005 _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 0.164211(8) 0.230739(7) 0.037961(4) 0.01337(2) Uani 1 1 d . . . N1 N 0.09190(9) 0.20828(8) -0.05683(5) 0.0169(2) Uani 1 1 d . . . N2 N 0.14670(9) 0.24831(8) -0.09783(5) 0.0177(2) Uani 1 1 d . . . N3 N 0.24184(9) 0.38202(8) -0.03002(5) 0.0164(2) Uani 1 1 d . . . N4 N 0.18005(9) 0.45854(8) 0.04520(5) 0.0154(2) Uani 1 1 d . . . C1 C 0.30862(12) 0.23059(10) 0.10406(7) 0.0208(3) Uani 1 1 d . . . H1 H 0.3565(15) 0.2839(13) 0.1024(8) 0.024(4) Uiso 1 1 d . . . C2 C 0.22155(12) 0.24375(10) 0.13668(6) 0.0206(3) Uani 1 1 d . . . H2 H 0.2180(14) 0.3093(13) 0.1548(8) 0.023(4) Uiso 1 1 d . . . C3 C 0.16165(13) 0.16854(11) 0.16707(7) 0.0246(3) Uani 1 1 d . . . H3A H 0.1388 0.1992 0.2054 0.030 Uiso 1 1 calc R . . H3B H 0.2130 0.1234 0.1793 0.030 Uiso 1 1 calc R . . C4 C 0.05944(13) 0.11406(11) 0.12343(7) 0.0249(3) Uani 1 1 d . . . H4A H 0.0436 0.0510 0.1360 0.030 Uiso 1 1 calc R . . H4B H -0.0047 0.1484 0.1283 0.030 Uiso 1 1 calc R . . C5 C 0.07341(12) 0.10159(10) 0.05577(7) 0.0199(3) Uani 1 1 d . . . H5 H 0.0079(15) 0.0950(12) 0.0275(8) 0.023(4) Uiso 1 1 d . . . C6 C 0.16576(12) 0.07593(9) 0.03296(7) 0.0195(3) Uani 1 1 d . . . H6 H 0.1589(14) 0.0566(12) -0.0097(8) 0.019(4) Uiso 1 1 d . . . C7 C 0.26766(12) 0.05251(10) 0.07227(7) 0.0216(3) Uani 1 1 d . . . H7A H 0.2978 0.0006 0.0486 0.026 Uiso 1 1 calc R . . H7B H 0.2475 0.0304 0.1105 0.026 Uiso 1 1 calc R . . C8 C 0.35611(12) 0.13881(11) 0.09049(7) 0.0245(3) Uani 1 1 d . . . H8A H 0.4071 0.1298 0.1279 0.029 Uiso 1 1 calc R . . H8B H 0.3993 0.1432 0.0562 0.029 Uiso 1 1 calc R . . C9 C -0.00320(11) 0.16448(10) -0.09055(6) 0.0197(3) Uani 1 1 d . . . H9 H -0.0589 0.1294 -0.0743 0.024 Uiso 1 1 calc R . . C10 C -0.00927(12) 0.17737(11) -0.15288(7) 0.0234(3) Uani 1 1 d . . . H10 H -0.0681 0.1540 -0.1861 0.028 Uiso 1 1 calc R . . C11 C 0.08810(12) 0.23105(10) -0.15592(6) 0.0221(3) Uani 1 1 d . . . H11 H 0.1099 0.2520 -0.1921 0.027 Uiso 1 1 calc R . . C12 C 0.25468(11) 0.30192(10) -0.07472(6) 0.0183(2) Uani 1 1 d . . . H12A H 0.3046 0.2615 -0.0545 0.022 Uiso 1 1 calc R . . H12B H 0.2870 0.3242 -0.1097 0.022 Uiso 1 1 calc R . . C13 C 0.24599(11) 0.47435(10) -0.04173(6) 0.0190(2) Uani 1 1 d . . . H13 H 0.2700 0.4986 -0.0764 0.023 Uiso 1 1 calc R . . C14 C 0.20910(11) 0.52273(9) 0.00609(6) 0.0185(2) Uani 1 1 d . . . H14 H 0.2038 0.5886 0.0121 0.022 Uiso 1 1 calc R . . C15 C 0.20055(10) 0.36987(9) 0.02321(6) 0.0149(2) Uani 1 1 d . . . C16 C 0.13587(11) 0.48804(9) 0.10383(6) 0.0176(2) Uani 1 1 d . . . C17 C 0.08816(14) 0.58163(10) 0.09947(8) 0.0264(3) Uani 1 1 d . . . H17A H 0.1480 0.6322 0.0998 0.040 Uiso 1 1 d R . . H17B H 0.0506 0.5969 0.1351 0.040 Uiso 1 1 d R . . H17C H 0.0355 0.5756 0.0607 0.040 Uiso 1 1 d R . . C18 C 0.23208(13) 0.50291(10) 0.15815(7) 0.0231(3) Uani 1 1 d . . . H18A H 0.2660 0.4445 0.1593 0.035 Uiso 1 1 d R . . H18B H 0.2049 0.5196 0.1974 0.035 Uiso 1 1 d R . . H18C H 0.2869 0.5541 0.1525 0.035 Uiso 1 1 d R . . C19 C 0.04205(12) 0.41322(10) 0.10999(7) 0.0221(3) Uani 1 1 d . . . H19A H -0.0193 0.4113 0.0758 0.033 Uiso 1 1 d R . . H19B H 0.0169 0.4292 0.1499 0.033 Uiso 1 1 d R . . H19C H 0.0685 0.3512 0.1082 0.033 Uiso 1 1 d R . . B1 B 0.11316(11) 0.76561(10) 0.62809(7) 0.0139(2) Uani 1 1 d . . . C39 C 0.07488(10) 0.87110(9) 0.64558(6) 0.0149(2) Uani 1 1 d . . . C40 C 0.03919(11) 0.89769(9) 0.70267(6) 0.0174(2) Uani 1 1 d . . . H40 H 0.0395 0.8542 0.7317 0.021 Uiso 1 1 calc R . . C41 C 0.00333(12) 0.98508(10) 0.71842(7) 0.0220(3) Uani 1 1 d . . . H41 H -0.0237 0.9986 0.7565 0.026 Uiso 1 1 calc R . . C42 C 0.00705(12) 1.05244(10) 0.67841(7) 0.0238(3) Uani 1 1 d . . . H42 H -0.0172 1.1121 0.6888 0.029 Uiso 1 1 calc R . . C43 C 0.04679(11) 1.03083(10) 0.62309(7) 0.0216(3) Uani 1 1 d . . . H43 H 0.0526 1.0768 0.5960 0.026 Uiso 1 1 calc R . . C44 C 0.07834(11) 0.94144(9) 0.60698(7) 0.0177(2) Uani 1 1 d . . . H44 H 0.1032 0.9278 0.5682 0.021 Uiso 1 1 calc R . . C45 C 0.21574(10) 0.75217(9) 0.68205(6) 0.0143(2) Uani 1 1 d . . . C46 C 0.28284(11) 0.82850(10) 0.72047(7) 0.0191(3) Uani 1 1 d . . . H46 H 0.2651 0.8905 0.7175 0.023 Uiso 1 1 calc R . . C47 C 0.37468(11) 0.81728(10) 0.76291(7) 0.0221(3) Uani 1 1 d . . . H47 H 0.4175 0.8711 0.7883 0.027 Uiso 1 1 calc R . . C48 C 0.40345(11) 0.72785(10) 0.76812(6) 0.0196(3) Uani 1 1 d . . . H48 H 0.4663 0.7198 0.7966 0.024 Uiso 1 1 calc R . . C49 C 0.33913(12) 0.65039(10) 0.73114(7) 0.0211(3) Uani 1 1 d . . . H49 H 0.3579 0.5886 0.7342 0.025 Uiso 1 1 calc R . . C50 C 0.24684(12) 0.66266(10) 0.68937(6) 0.0194(3) Uani 1 1 d . . . H50 H 0.2034 0.6084 0.6650 0.023 Uiso 1 1 calc R . . C51 C 0.01081(10) 0.67932(9) 0.62323(6) 0.0145(2) Uani 1 1 d . . . C52 C -0.07707(11) 0.68243(10) 0.65701(7) 0.0188(2) Uani 1 1 d . . . H52 H -0.0807 0.7389 0.6839 0.023 Uiso 1 1 calc R . . C53 C -0.15915(12) 0.60669(11) 0.65293(8) 0.0238(3) Uani 1 1 d . . . H53 H -0.2172 0.6127 0.6765 0.029 Uiso 1 1 calc R . . C54 C -0.15660(12) 0.52249(10) 0.61464(7) 0.0242(3) Uani 1 1 d . . . H54 H -0.2121 0.4705 0.6120 0.029 Uiso 1 1 calc R . . C55 C -0.07149(12) 0.51575(10) 0.58038(7) 0.0221(3) Uani 1 1 d . . . H55 H -0.0681 0.4585 0.5541 0.027 Uiso 1 1 calc R . . C56 C 0.00909(11) 0.59247(10) 0.58435(6) 0.0185(2) Uani 1 1 d . . . H56 H 0.0657 0.5862 0.5597 0.022 Uiso 1 1 calc R . . C57 C 0.15467(10) 0.75588(9) 0.55968(6) 0.0142(2) Uani 1 1 d . . . C58 C 0.26196(11) 0.74058(9) 0.55106(6) 0.0164(2) Uani 1 1 d . . . H58 H 0.3145 0.7365 0.5865 0.020 Uiso 1 1 calc R . . C59 C 0.29467(12) 0.73105(9) 0.49249(7) 0.0194(3) Uani 1 1 d . . . H59 H 0.3682 0.7208 0.4889 0.023 Uiso 1 1 calc R . . C60 C 0.22009(12) 0.73650(10) 0.43949(7) 0.0205(3) Uani 1 1 d . . . H60 H 0.2421 0.7305 0.3996 0.025 Uiso 1 1 calc R . . C61 C 0.11258(12) 0.75094(10) 0.44591(6) 0.0205(3) Uani 1 1 d . . . H61 H 0.0604 0.7544 0.4102 0.025 Uiso 1 1 calc R . . C62 C 0.08147(11) 0.76030(10) 0.50469(6) 0.0183(2) Uani 1 1 d . . . H62 H 0.0076 0.7701 0.5079 0.022 Uiso 1 1 calc R . . Rh2 Rh 0.365762(8) 0.279465(7) 0.529175(4) 0.01285(2) Uani 1 1 d . . . N5 N 0.36940(9) 0.24709(8) 0.43279(5) 0.0150(2) Uani 1 1 d . . . N6 N 0.28208(9) 0.19047(8) 0.39729(5) 0.0148(2) Uani 1 1 d . . . N7 N 0.23490(9) 0.09816(8) 0.47316(5) 0.0148(2) Uani 1 1 d . . . N8 N 0.34636(9) 0.05888(7) 0.54720(5) 0.01393(19) Uani 1 1 d . . . C20 C 0.27686(13) 0.31927(10) 0.60263(7) 0.0229(3) Uani 1 1 d . . . H20 H 0.2294(16) 0.2665(14) 0.6068(9) 0.033(5) Uiso 1 1 d . . . C21 C 0.38756(13) 0.32514(10) 0.62854(6) 0.0212(3) Uani 1 1 d . . . H21 H 0.4103(14) 0.2728(12) 0.6475(8) 0.021(4) Uiso 1 1 d . . . C22 C 0.46682(13) 0.41617(10) 0.64902(7) 0.0233(3) Uani 1 1 d . . . H22A H 0.5197 0.4089 0.6861 0.028 Uiso 1 1 calc R . . H22B H 0.4247 0.4684 0.6612 0.028 Uiso 1 1 calc R . . C23 C 0.53080(12) 0.44191(10) 0.59764(7) 0.0217(3) Uani 1 1 d . . . H23A H 0.5542 0.5109 0.6048 0.026 Uiso 1 1 calc R . . H23B H 0.5980 0.4100 0.6001 0.026 Uiso 1 1 calc R . . C24 C 0.46391(11) 0.41414(9) 0.53328(6) 0.0179(2) Uani 1 1 d . . . H24 H 0.5066(13) 0.4044(11) 0.5009(7) 0.015(4) Uiso 1 1 d . . . C25 C 0.35480(12) 0.42695(9) 0.51603(7) 0.0197(3) Uani 1 1 d . . . H25 H 0.3273(14) 0.4232(12) 0.4729(8) 0.019(4) Uiso 1 1 d . . . C26 C 0.28522(13) 0.47459(10) 0.55886(7) 0.0245(3) Uani 1 1 d . . . H26A H 0.2353 0.5113 0.5350 0.029 Uiso 1 1 calc R . . H26B H 0.3338 0.5192 0.5925 0.029 Uiso 1 1 calc R . . C27 C 0.21674(13) 0.40223(11) 0.58775(9) 0.0299(3) Uani 1 1 d . . . H27A H 0.1968 0.4341 0.6266 0.036 Uiso 1 1 calc R . . H27B H 0.1476 0.3783 0.5585 0.036 Uiso 1 1 calc R . . C28 C 0.43597(11) 0.27023(10) 0.39272(6) 0.0184(2) Uani 1 1 d . . . H28 H 0.5047 0.3095 0.4042 0.022 Uiso 1 1 calc R . . C29 C 0.39082(12) 0.22887(10) 0.33174(7) 0.0217(3) Uani 1 1 d . . . H29 H 0.4215 0.2344 0.2950 0.026 Uiso 1 1 calc R . . C30 C 0.29238(12) 0.17842(10) 0.33650(6) 0.0190(3) Uani 1 1 d . . . H30 H 0.2412 0.1419 0.3032 0.023 Uiso 1 1 calc R . . C31 C 0.19241(10) 0.15468(9) 0.42699(6) 0.0160(2) Uani 1 1 d . . . H31A H 0.1342 0.1155 0.3954 0.019 Uiso 1 1 calc R . . H31B H 0.1598 0.2080 0.4473 0.019 Uiso 1 1 calc R . . C32 C 0.21786(11) 0.00044(9) 0.46608(6) 0.0173(2) Uani 1 1 d . . . H32 H 0.1679 -0.0409 0.4345 0.021 Uiso 1 1 calc R . . C33 C 0.28676(11) -0.02388(9) 0.51312(6) 0.0168(2) Uani 1 1 d . . . H33 H 0.2935 -0.0863 0.5216 0.020 Uiso 1 1 calc R . . C34 C 0.31470(10) 0.13598(9) 0.52271(6) 0.0139(2) Uani 1 1 d . . . C35 C 0.43258(11) 0.05976(9) 0.60329(6) 0.0172(2) Uani 1 1 d . . . C36 C 0.47077(13) -0.03816(10) 0.60215(8) 0.0274(3) Uani 1 1 d . . . H36A H 0.4100 -0.0839 0.6080 0.041 Uiso 1 1 d R . . H36B H 0.5331 -0.0358 0.6358 0.041 Uiso 1 1 d R . . H36C H 0.4936 -0.0574 0.5619 0.041 Uiso 1 1 d R . . C37 C 0.38022(13) 0.08229(11) 0.66171(6) 0.0237(3) Uani 1 1 d . . . H37A H 0.3477 0.1413 0.6603 0.036 Uiso 1 1 d R . . H37B H 0.4368 0.0892 0.6989 0.036 Uiso 1 1 d R . . H37C H 0.3227 0.0308 0.6633 0.036 Uiso 1 1 d R . . C38 C 0.53152(11) 0.13039(10) 0.59957(7) 0.0209(3) Uani 1 1 d . . . H38A H 0.5654 0.1082 0.5636 0.031 Uiso 1 1 d R . . H38B H 0.5855 0.1363 0.6378 0.031 Uiso 1 1 d R . . H38C H 0.5072 0.1921 0.5949 0.031 Uiso 1 1 d R . . B2 B 0.54521(12) 0.20853(10) 0.88659(7) 0.0145(2) Uani 1 1 d . . . C63 C 0.60680(10) 0.16288(9) 0.83025(6) 0.0153(2) Uani 1 1 d . . . C64 C 0.67235(11) 0.21729(10) 0.79750(6) 0.0199(3) Uani 1 1 d . . . H64 H 0.6798 0.2842 0.8072 0.024 Uiso 1 1 calc R . . C65 C 0.72718(11) 0.17709(11) 0.75127(7) 0.0225(3) Uani 1 1 d . . . H65 H 0.7708 0.2167 0.7304 0.027 Uiso 1 1 calc R . . C66 C 0.71812(12) 0.07963(11) 0.73578(6) 0.0227(3) Uani 1 1 d . . . H66 H 0.7553 0.0520 0.7045 0.027 Uiso 1 1 calc R . . C67 C 0.65375(12) 0.02345(10) 0.76683(7) 0.0227(3) Uani 1 1 d . . . H67 H 0.6466 -0.0434 0.7568 0.027 Uiso 1 1 calc R . . C68 C 0.59931(11) 0.06460(10) 0.81280(6) 0.0186(2) Uani 1 1 d . . . H68 H 0.5553 0.0244 0.8332 0.022 Uiso 1 1 calc R . . C69 C 0.62894(10) 0.22314(8) 0.95372(6) 0.0142(2) Uani 1 1 d . . . C70 C 0.74208(11) 0.21567(9) 0.95956(6) 0.0162(2) Uani 1 1 d . . . H70 H 0.7722 0.1978 0.9230 0.019 Uiso 1 1 calc R . . C71 C 0.81232(11) 0.23356(9) 1.01711(6) 0.0197(3) Uani 1 1 d . . . H71 H 0.8886 0.2281 1.0189 0.024 Uiso 1 1 calc R . . C72 C 0.77107(12) 0.25921(10) 1.07165(7) 0.0220(3) Uani 1 1 d . . . H72 H 0.8186 0.2720 1.1108 0.026 Uiso 1 1 calc R . . C73 C 0.65903(12) 0.26579(10) 1.06790(6) 0.0212(3) Uani 1 1 d . . . H73 H 0.6292 0.2826 1.1047 0.025 Uiso 1 1 calc R . . C74 C 0.59049(11) 0.24780(9) 1.01018(6) 0.0179(2) Uani 1 1 d . . . H74 H 0.5142 0.2524 1.0089 0.021 Uiso 1 1 calc R . . C75 C 0.43623(10) 0.13252(9) 0.88776(6) 0.0156(2) Uani 1 1 d . . . C76 C 0.43866(12) 0.06307(10) 0.92716(7) 0.0202(3) Uani 1 1 d . . . H76 H 0.5011 0.0665 0.9587 0.024 Uiso 1 1 calc R . . C77 C 0.35359(13) -0.01083(11) 0.92209(7) 0.0247(3) Uani 1 1 d . . . H77 H 0.3596 -0.0568 0.9494 0.030 Uiso 1 1 calc R . . C78 C 0.26044(12) -0.01728(11) 0.87738(8) 0.0267(3) Uani 1 1 d . . . H78 H 0.2021 -0.0673 0.8737 0.032 Uiso 1 1 calc R . . C79 C 0.25397(12) 0.05061(11) 0.83806(8) 0.0282(3) Uani 1 1 d . . . H79 H 0.1904 0.0474 0.8073 0.034 Uiso 1 1 calc R . . C80 C 0.33983(11) 0.12343(10) 0.84330(7) 0.0215(3) Uani 1 1 d . . . H80 H 0.3331 0.1689 0.8157 0.026 Uiso 1 1 calc R . . C81 C 0.51032(10) 0.31276(9) 0.87304(6) 0.0150(2) Uani 1 1 d . . . C82 C 0.52776(11) 0.39352(9) 0.91867(6) 0.0167(2) Uani 1 1 d . . . H82 H 0.5630 0.3886 0.9594 0.020 Uiso 1 1 calc R . . C83 C 0.49567(12) 0.48070(10) 0.90696(7) 0.0210(3) Uani 1 1 d . . . H83 H 0.5109 0.5335 0.9392 0.025 Uiso 1 1 calc R . . C84 C 0.44177(13) 0.49018(11) 0.84862(7) 0.0245(3) Uani 1 1 d . . . H84 H 0.4181 0.5487 0.8406 0.029 Uiso 1 1 calc R . . C85 C 0.42289(13) 0.41224(11) 0.80193(7) 0.0246(3) Uani 1 1 d . . . H85 H 0.3856 0.4174 0.7617 0.030 Uiso 1 1 calc R . . C86 C 0.45836(12) 0.32652(10) 0.81391(6) 0.0202(3) Uani 1 1 d . . . H86 H 0.4469 0.2752 0.7807 0.024 Uiso 1 1 calc R . . Cl1 Cl -0.06273(8) 0.36294(4) 0.72341(3) 0.03779(17) Uani 0.884(3) 1 d PD A 1 C87 C 0.03192(18) 0.46421(15) 0.7253(3) 0.0362(5) Uani 0.884(3) 1 d PD A 1 H87A H -0.0025 0.5213 0.7378 0.043 Uiso 0.884(3) 1 calc PR A 1 H87B H 0.0495 0.4670 0.6830 0.043 Uiso 0.884(3) 1 calc PR A 1 Cl2 Cl 0.15489(6) 0.46482(9) 0.77751(6) 0.0600(3) Uani 0.884(3) 1 d PDU A 1 Cl1A Cl -0.0240(6) 0.3581(4) 0.7125(3) 0.03779(17) Uani 0.116(3) 1 d PD A 2 C87A C 0.0475(14) 0.4733(8) 0.726(3) 0.0362(5) Uani 0.116(3) 1 d PD A 2 H87C H 0.0188 0.5172 0.7563 0.043 Uiso 0.116(3) 1 calc PR A 2 H87D H 0.0524 0.5007 0.6870 0.043 Uiso 0.116(3) 1 calc PR A 2 Cl2A Cl 0.1707(5) 0.4334(7) 0.7570(4) 0.0600(3) Uani 0.116(3) 1 d PD 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 0.01429(4) 0.01151(4) 0.01344(4) 0.00108(3) 0.00017(3) 0.00164(3) N1 0.0164(5) 0.0174(5) 0.0166(5) 0.0006(4) 0.0017(4) 0.0039(4) N2 0.0193(5) 0.0204(5) 0.0132(5) 0.0002(4) 0.0021(4) 0.0054(4) N3 0.0166(5) 0.0157(5) 0.0171(5) 0.0023(4) 0.0036(4) 0.0026(4) N4 0.0159(5) 0.0126(5) 0.0171(5) 0.0009(4) 0.0023(4) 0.0021(4) C1 0.0195(6) 0.0179(6) 0.0225(7) 0.0060(5) -0.0052(5) -0.0005(5) C2 0.0280(7) 0.0163(6) 0.0151(6) 0.0012(5) -0.0034(5) 0.0030(5) C3 0.0329(8) 0.0235(7) 0.0192(6) 0.0055(5) 0.0059(6) 0.0064(6) C4 0.0266(7) 0.0219(7) 0.0289(7) 0.0086(6) 0.0095(6) 0.0018(6) C5 0.0187(6) 0.0144(6) 0.0253(7) 0.0044(5) 0.0003(5) -0.0010(5) C6 0.0231(6) 0.0128(6) 0.0212(6) 0.0013(5) 0.0006(5) 0.0013(5) C7 0.0221(6) 0.0177(6) 0.0255(7) 0.0046(5) 0.0018(5) 0.0066(5) C8 0.0179(6) 0.0231(7) 0.0322(8) 0.0079(6) -0.0010(6) 0.0044(6) C9 0.0167(6) 0.0185(6) 0.0217(6) -0.0023(5) -0.0012(5) 0.0044(5) C10 0.0222(7) 0.0249(7) 0.0196(6) -0.0042(5) -0.0062(5) 0.0094(6) C11 0.0270(7) 0.0244(7) 0.0149(6) 0.0000(5) 0.0003(5) 0.0108(6) C12 0.0168(6) 0.0203(6) 0.0179(6) 0.0005(5) 0.0049(5) 0.0028(5) C13 0.0188(6) 0.0187(6) 0.0203(6) 0.0065(5) 0.0040(5) 0.0008(5) C14 0.0182(6) 0.0138(6) 0.0234(6) 0.0047(5) 0.0020(5) 0.0009(5) C15 0.0147(5) 0.0141(5) 0.0154(6) 0.0016(4) 0.0014(4) 0.0026(4) C16 0.0206(6) 0.0142(6) 0.0180(6) -0.0007(5) 0.0054(5) 0.0026(5) C17 0.0319(8) 0.0190(7) 0.0309(8) 0.0014(6) 0.0107(6) 0.0099(6) C18 0.0267(7) 0.0199(6) 0.0200(6) -0.0017(5) 0.0017(5) -0.0010(6) C19 0.0201(6) 0.0220(7) 0.0249(7) 0.0013(5) 0.0077(5) 0.0023(5) B1 0.0127(6) 0.0128(6) 0.0162(6) 0.0014(5) 0.0029(5) 0.0028(5) C39 0.0112(5) 0.0140(5) 0.0181(6) 0.0000(4) -0.0001(4) 0.0021(4) C40 0.0158(6) 0.0176(6) 0.0173(6) -0.0013(5) -0.0002(5) 0.0037(5) C41 0.0197(6) 0.0216(6) 0.0222(7) -0.0056(5) 0.0001(5) 0.0066(5) C42 0.0202(6) 0.0156(6) 0.0326(8) -0.0039(5) -0.0019(6) 0.0064(5) C43 0.0176(6) 0.0143(6) 0.0325(8) 0.0051(5) 0.0010(5) 0.0023(5) C44 0.0139(5) 0.0157(6) 0.0236(6) 0.0030(5) 0.0033(5) 0.0020(5) C45 0.0145(5) 0.0152(5) 0.0138(5) 0.0024(4) 0.0037(4) 0.0033(5) C46 0.0171(6) 0.0148(6) 0.0243(7) 0.0022(5) 0.0004(5) 0.0021(5) C47 0.0171(6) 0.0226(7) 0.0238(7) 0.0004(5) -0.0021(5) 0.0010(5) C48 0.0165(6) 0.0274(7) 0.0165(6) 0.0061(5) 0.0026(5) 0.0062(5) C49 0.0241(7) 0.0194(6) 0.0218(6) 0.0064(5) 0.0031(5) 0.0089(5) C50 0.0216(6) 0.0154(6) 0.0202(6) 0.0012(5) 0.0004(5) 0.0036(5) C51 0.0139(5) 0.0140(5) 0.0156(5) 0.0027(4) 0.0009(4) 0.0028(4) C52 0.0174(6) 0.0155(6) 0.0246(7) 0.0032(5) 0.0053(5) 0.0042(5) C53 0.0154(6) 0.0219(7) 0.0368(8) 0.0090(6) 0.0085(6) 0.0031(5) C54 0.0165(6) 0.0187(6) 0.0356(8) 0.0083(6) -0.0020(6) -0.0022(5) C55 0.0251(7) 0.0147(6) 0.0238(7) 0.0013(5) -0.0016(5) -0.0005(5) C56 0.0196(6) 0.0169(6) 0.0180(6) 0.0004(5) 0.0030(5) 0.0011(5) C57 0.0158(5) 0.0102(5) 0.0165(6) 0.0011(4) 0.0031(4) 0.0014(4) C58 0.0169(6) 0.0134(5) 0.0203(6) 0.0042(5) 0.0044(5) 0.0041(5) C59 0.0223(6) 0.0150(6) 0.0237(7) 0.0032(5) 0.0102(5) 0.0052(5) C60 0.0269(7) 0.0167(6) 0.0188(6) 0.0011(5) 0.0093(5) 0.0015(5) C61 0.0254(7) 0.0184(6) 0.0167(6) 0.0026(5) 0.0016(5) 0.0011(5) C62 0.0163(6) 0.0185(6) 0.0195(6) 0.0018(5) 0.0020(5) 0.0019(5) Rh2 0.01401(4) 0.01054(4) 0.01451(5) 0.00243(3) 0.00326(3) 0.00191(3) N5 0.0140(5) 0.0147(5) 0.0167(5) 0.0036(4) 0.0022(4) 0.0029(4) N6 0.0139(5) 0.0157(5) 0.0151(5) 0.0035(4) 0.0014(4) 0.0033(4) N7 0.0134(5) 0.0148(5) 0.0160(5) 0.0043(4) 0.0008(4) 0.0013(4) N8 0.0142(5) 0.0123(5) 0.0154(5) 0.0037(4) 0.0014(4) 0.0017(4) C20 0.0267(7) 0.0175(6) 0.0263(7) -0.0006(5) 0.0156(6) -0.0003(5) C21 0.0317(7) 0.0164(6) 0.0170(6) 0.0019(5) 0.0088(5) 0.0031(6) C22 0.0297(7) 0.0195(6) 0.0190(6) -0.0006(5) 0.0032(5) 0.0015(6) C23 0.0223(6) 0.0172(6) 0.0235(7) 0.0000(5) 0.0028(5) -0.0012(5) C24 0.0211(6) 0.0126(5) 0.0205(6) 0.0032(5) 0.0062(5) 0.0002(5) C25 0.0242(7) 0.0128(6) 0.0232(7) 0.0054(5) 0.0036(5) 0.0041(5) C26 0.0253(7) 0.0177(6) 0.0316(8) 0.0013(6) 0.0065(6) 0.0086(6) C27 0.0247(7) 0.0226(7) 0.0445(9) -0.0008(7) 0.0161(7) 0.0058(6) C28 0.0171(6) 0.0185(6) 0.0222(6) 0.0055(5) 0.0076(5) 0.0045(5) C29 0.0248(7) 0.0229(7) 0.0205(6) 0.0045(5) 0.0096(5) 0.0080(6) C30 0.0230(6) 0.0202(6) 0.0150(6) 0.0022(5) 0.0033(5) 0.0081(5) C31 0.0130(5) 0.0179(6) 0.0176(6) 0.0063(5) 0.0005(4) 0.0022(5) C32 0.0172(6) 0.0142(5) 0.0190(6) 0.0023(5) 0.0002(5) -0.0017(5) C33 0.0178(6) 0.0121(5) 0.0196(6) 0.0027(4) 0.0015(5) 0.0003(5) C34 0.0131(5) 0.0136(5) 0.0156(5) 0.0035(4) 0.0027(4) 0.0020(4) C35 0.0189(6) 0.0159(6) 0.0156(6) 0.0042(5) -0.0027(5) 0.0020(5) C36 0.0298(8) 0.0181(6) 0.0308(8) 0.0043(6) -0.0097(6) 0.0067(6) C37 0.0317(8) 0.0223(7) 0.0168(6) 0.0055(5) 0.0031(5) 0.0003(6) C38 0.0163(6) 0.0216(6) 0.0233(7) 0.0042(5) -0.0018(5) 0.0016(5) B2 0.0136(6) 0.0134(6) 0.0156(6) 0.0002(5) 0.0011(5) 0.0022(5) C63 0.0132(5) 0.0166(6) 0.0147(5) 0.0000(4) -0.0017(4) 0.0045(5) C64 0.0181(6) 0.0191(6) 0.0206(6) -0.0018(5) 0.0024(5) 0.0008(5) C65 0.0166(6) 0.0291(7) 0.0207(6) 0.0006(5) 0.0037(5) 0.0017(5) C66 0.0198(6) 0.0309(7) 0.0169(6) -0.0026(5) 0.0008(5) 0.0111(6) C67 0.0281(7) 0.0210(6) 0.0189(6) -0.0015(5) 0.0011(5) 0.0119(6) C68 0.0213(6) 0.0175(6) 0.0175(6) 0.0020(5) 0.0017(5) 0.0073(5) C69 0.0163(5) 0.0092(5) 0.0167(6) 0.0018(4) 0.0017(4) 0.0014(4) C70 0.0166(6) 0.0132(5) 0.0178(6) 0.0004(4) 0.0005(5) 0.0029(5) C71 0.0184(6) 0.0162(6) 0.0221(6) 0.0015(5) -0.0038(5) 0.0028(5) C72 0.0274(7) 0.0175(6) 0.0179(6) 0.0020(5) -0.0042(5) 0.0005(5) C73 0.0293(7) 0.0185(6) 0.0151(6) 0.0021(5) 0.0047(5) -0.0004(6) C74 0.0188(6) 0.0167(6) 0.0177(6) 0.0026(5) 0.0031(5) 0.0000(5) C75 0.0137(5) 0.0142(5) 0.0180(6) -0.0019(4) 0.0025(4) 0.0035(4) C76 0.0191(6) 0.0183(6) 0.0213(6) 0.0014(5) 0.0010(5) -0.0011(5) C77 0.0264(7) 0.0188(6) 0.0277(7) 0.0014(5) 0.0059(6) -0.0027(6) C78 0.0190(6) 0.0180(6) 0.0394(9) -0.0051(6) 0.0050(6) -0.0035(5) C79 0.0168(6) 0.0208(7) 0.0408(9) -0.0047(6) -0.0069(6) 0.0026(6) C80 0.0187(6) 0.0161(6) 0.0268(7) -0.0013(5) -0.0031(5) 0.0040(5) C81 0.0125(5) 0.0158(6) 0.0171(6) 0.0020(4) 0.0038(4) 0.0024(4) C82 0.0157(6) 0.0158(6) 0.0188(6) 0.0023(5) 0.0031(5) 0.0033(5) C83 0.0237(7) 0.0149(6) 0.0261(7) 0.0022(5) 0.0084(5) 0.0049(5) C84 0.0311(8) 0.0211(7) 0.0279(7) 0.0111(6) 0.0123(6) 0.0133(6) C85 0.0299(7) 0.0299(7) 0.0195(6) 0.0106(6) 0.0080(6) 0.0148(6) C86 0.0225(6) 0.0218(6) 0.0180(6) 0.0036(5) 0.0045(5) 0.0083(5) Cl1 0.0387(4) 0.0436(3) 0.0273(3) 0.0043(2) 0.0010(2) -0.0045(3) C87 0.0227(10) 0.0515(12) 0.0374(9) 0.0224(11) 0.0031(13) 0.0015(8) Cl2 0.0254(3) 0.0903(7) 0.0702(6) 0.0559(5) -0.0047(3) -0.0031(3) Cl1A 0.0387(4) 0.0436(3) 0.0273(3) 0.0043(2) 0.0010(2) -0.0045(3) C87A 0.0227(10) 0.0515(12) 0.0374(9) 0.0224(11) 0.0031(13) 0.0015(8) Cl2A 0.0254(3) 0.0903(7) 0.0702(6) 0.0559(5) -0.0047(3) -0.0031(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C15 2.0829(13) . ? Rh1 N1 2.1075(11) . ? Rh1 C1 2.1285(13) . ? Rh1 C2 2.1541(13) . ? Rh1 C5 2.1788(14) . ? Rh1 C6 2.2186(13) . ? N1 C9 1.3388(17) . ? N1 N2 1.3542(16) . ? N2 C11 1.3481(17) . ? N2 C12 1.4546(18) . ? N3 C15 1.3660(17) . ? N3 C13 1.3832(17) . ? N3 C12 1.4508(17) . ? N4 C15 1.3670(16) . ? N4 C14 1.3955(17) . ? N4 C16 1.4992(17) . ? C1 C2 1.394(2) . ? C1 C8 1.514(2) . ? C1 H1 0.926(19) . ? C2 C3 1.527(2) . ? C2 H2 0.983(17) . ? C3 C4 1.538(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.509(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.379(2) . ? C5 H5 0.933(17) . ? C6 C7 1.5138(19) . ? C6 H6 0.930(17) . ? C7 C8 1.534(2) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.396(2) . ? C9 H9 0.9500 . ? C10 C11 1.376(2) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.3459(19) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C16 C18 1.530(2) . ? C16 C19 1.531(2) . ? C16 C17 1.5355(19) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? B1 C45 1.6483(19) . ? B1 C57 1.6506(19) . ? B1 C39 1.6523(18) . ? B1 C51 1.658(2) . ? C39 C44 1.4034(18) . ? C39 C40 1.4085(18) . ? C40 C41 1.3957(18) . ? C40 H40 0.9500 . ? C41 C42 1.392(2) . ? C41 H41 0.9500 . ? C42 C43 1.386(2) . ? C42 H42 0.9500 . ? C43 C44 1.4003(18) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C46 1.4012(19) . ? C45 C50 1.4052(18) . ? C46 C47 1.3962(19) . ? C46 H46 0.9500 . ? C47 C48 1.386(2) . ? C47 H47 0.9500 . ? C48 C49 1.385(2) . ? C48 H48 0.9500 . ? C49 C50 1.3966(19) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C52 1.4047(18) . ? C51 C56 1.4144(18) . ? C52 C53 1.393(2) . ? C52 H52 0.9500 . ? C53 C54 1.387(2) . ? C53 H53 0.9500 . ? C54 C55 1.386(2) . ? C54 H54 0.9500 . ? C55 C56 1.391(2) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C57 C58 1.4041(17) . ? C57 C62 1.4103(18) . ? C58 C59 1.3977(19) . ? C58 H58 0.9500 . ? C59 C60 1.390(2) . ? C59 H59 0.9500 . ? C60 C61 1.392(2) . ? C60 H60 0.9500 . ? C61 C62 1.3934(19) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? Rh2 C34 2.0746(13) . ? Rh2 N5 2.1132(11) . ? Rh2 C20 2.1332(13) . ? Rh2 C24 2.1593(14) . ? Rh2 C21 2.1611(14) . ? Rh2 C25 2.1947(13) . ? N5 C28 1.3397(17) . ? N5 N6 1.3549(15) . ? N6 C30 1.3487(17) . ? N6 C31 1.4497(17) . ? N7 C34 1.3661(16) . ? N7 C32 1.3845(17) . ? N7 C31 1.4536(16) . ? N8 C34 1.3635(15) . ? N8 C33 1.3925(17) . ? N8 C35 1.5024(16) . ? C20 C21 1.392(2) . ? C20 C27 1.518(2) . ? C20 H20 0.93(2) . ? C21 C22 1.524(2) . ? C21 H21 0.955(17) . ? C22 C23 1.532(2) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.508(2) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.3854(19) . ? C24 H24 0.951(16) . ? C25 C26 1.5132(19) . ? C25 H25 0.949(17) . ? C26 C27 1.533(2) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.399(2) . ? C28 H28 0.9500 . ? C29 C30 1.375(2) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.3461(18) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C35 C38 1.525(2) . ? C35 C36 1.5315(19) . ? C35 C37 1.533(2) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? B2 C69 1.6454(19) . ? B2 C63 1.6470(19) . ? B2 C75 1.649(2) . ? B2 C81 1.6557(19) . ? C63 C64 1.404(2) . ? C63 C68 1.4055(18) . ? C64 C65 1.3987(19) . ? C64 H64 0.9500 . ? C65 C66 1.388(2) . ? C65 H65 0.9500 . ? C66 C67 1.386(2) . ? C66 H66 0.9500 . ? C67 C68 1.3967(18) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C70 1.4035(17) . ? C69 C74 1.4077(18) . ? C70 C71 1.3994(18) . ? C70 H70 0.9500 . ? C71 C72 1.390(2) . ? C71 H71 0.9500 . ? C72 C73 1.390(2) . ? C72 H72 0.9500 . ? C73 C74 1.3926(19) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 C76 1.4042(19) . ? C75 C80 1.4073(18) . ? C76 C77 1.396(2) . ? C76 H76 0.9500 . ? C77 C78 1.385(2) . ? C77 H77 0.9500 . ? C78 C79 1.386(2) . ? C78 H78 0.9500 . ? C79 C80 1.392(2) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C82 1.4065(18) . ? C81 C86 1.4082(18) . ? C82 C83 1.3992(18) . ? C82 H82 0.9500 . ? C83 C84 1.383(2) . ? C83 H83 0.9500 . ? C84 C85 1.391(2) . ? C84 H84 0.9500 . ? C85 C86 1.3961(19) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? Cl1 C87 1.7620(19) . ? C87 Cl2 1.7623(19) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? Cl1A C87A 1.7622(17) . ? C87A Cl2A 1.762(2) . ? C87A H87C 0.9900 . ? C87A H87D 0.9900 . ? 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 C15 Rh1 N1 84.03(5) . . ? C15 Rh1 C1 95.71(5) . . ? N1 Rh1 C1 146.72(5) . . ? C15 Rh1 C2 100.75(5) . . ? N1 Rh1 C2 173.38(5) . . ? C1 Rh1 C2 38.00(6) . . ? C15 Rh1 C5 160.87(5) . . ? N1 Rh1 C5 92.56(5) . . ? C1 Rh1 C5 97.36(5) . . ? C2 Rh1 C5 81.42(6) . . ? C15 Rh1 C6 161.13(5) . . ? N1 Rh1 C6 88.77(5) . . ? C1 Rh1 C6 80.86(5) . . ? C2 Rh1 C6 88.01(5) . . ? C5 Rh1 C6 36.55(5) . . ? C9 N1 N2 105.32(11) . . ? C9 N1 Rh1 136.08(10) . . ? N2 N1 Rh1 118.55(8) . . ? C11 N2 N1 111.61(12) . . ? C11 N2 C12 130.00(12) . . ? N1 N2 C12 118.39(11) . . ? C15 N3 C13 112.51(11) . . ? C15 N3 C12 121.38(11) . . ? C13 N3 C12 124.70(11) . . ? C15 N4 C14 110.79(11) . . ? C15 N4 C16 126.94(11) . . ? C14 N4 C16 122.24(11) . . ? C2 C1 C8 125.87(14) . . ? C2 C1 Rh1 72.00(8) . . ? C8 C1 Rh1 109.48(10) . . ? C2 C1 H1 116.8(11) . . ? C8 C1 H1 113.9(11) . . ? Rh1 C1 H1 107.6(11) . . ? C1 C2 C3 125.35(13) . . ? C1 C2 Rh1 70.00(8) . . ? C3 C2 Rh1 112.72(10) . . ? C1 C2 H2 115.4(10) . . ? C3 C2 H2 115.0(10) . . ? Rh1 C2 H2 107.3(10) . . ? C2 C3 C4 112.36(12) . . ? C2 C3 H3A 109.1 . . ? C4 C3 H3A 109.1 . . ? C2 C3 H3B 109.1 . . ? C4 C3 H3B 109.1 . . ? H3A C3 H3B 107.9 . . ? C5 C4 C3 112.96(12) . . ? C5 C4 H4A 109.0 . . ? C3 C4 H4A 109.0 . . ? C5 C4 H4B 109.0 . . ? C3 C4 H4B 109.0 . . ? H4A C4 H4B 107.8 . . ? C6 C5 C4 125.71(13) . . ? C6 C5 Rh1 73.30(8) . . ? C4 C5 Rh1 108.37(10) . . ? C6 C5 H5 117.4(11) . . ? C4 C5 H5 114.7(11) . . ? Rh1 C5 H5 103.4(11) . . ? C5 C6 C7 124.77(13) . . ? C5 C6 Rh1 70.15(8) . . ? C7 C6 Rh1 111.74(9) . . ? C5 C6 H6 117.6(10) . . ? C7 C6 H6 115.7(10) . . ? Rh1 C6 H6 101.9(10) . . ? C6 C7 C8 111.26(11) . . ? C6 C7 H7A 109.4 . . ? C8 C7 H7A 109.4 . . ? C6 C7 H7B 109.4 . . ? C8 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C1 C8 C7 113.07(12) . . ? C1 C8 H8A 109.0 . . ? C7 C8 H8A 109.0 . . ? C1 C8 H8B 109.0 . . ? C7 C8 H8B 109.0 . . ? H8A C8 H8B 107.8 . . ? N1 C9 C10 110.69(13) . . ? N1 C9 H9 124.7 . . ? C10 C9 H9 124.7 . . ? C11 C10 C9 105.38(12) . . ? C11 C10 H10 127.3 . . ? C9 C10 H10 127.3 . . ? N2 C11 C10 107.00(13) . . ? N2 C11 H11 126.5 . . ? C10 C11 H11 126.5 . . ? N3 C12 N2 108.42(10) . . ? N3 C12 H12A 110.0 . . ? N2 C12 H12A 110.0 . . ? N3 C12 H12B 110.0 . . ? N2 C12 H12B 110.0 . . ? H12A C12 H12B 108.4 . . ? C14 C13 N3 105.84(12) . . ? C14 C13 H13 127.1 . . ? N3 C13 H13 127.1 . . ? C13 C14 N4 107.51(11) . . ? C13 C14 H14 126.2 . . ? N4 C14 H14 126.2 . . ? N3 C15 N4 103.32(11) . . ? N3 C15 Rh1 116.21(9) . . ? N4 C15 Rh1 139.38(10) . . ? N4 C16 C18 107.75(11) . . ? N4 C16 C19 108.98(11) . . ? C18 C16 C19 113.75(12) . . ? N4 C16 C17 109.26(11) . . ? C18 C16 C17 109.16(12) . . ? C19 C16 C17 107.87(11) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C45 B1 C57 109.16(10) . . ? C45 B1 C39 108.61(10) . . ? C57 B1 C39 110.39(10) . . ? C45 B1 C51 109.69(10) . . ? C57 B1 C51 106.70(10) . . ? C39 B1 C51 112.25(10) . . ? C44 C39 C40 114.94(11) . . ? C44 C39 B1 123.85(11) . . ? C40 C39 B1 121.19(11) . . ? C41 C40 C39 122.90(13) . . ? C41 C40 H40 118.5 . . ? C39 C40 H40 118.5 . . ? C42 C41 C40 120.14(13) . . ? C42 C41 H41 119.9 . . ? C40 C41 H41 119.9 . . ? C43 C42 C41 118.75(12) . . ? C43 C42 H42 120.6 . . ? C41 C42 H42 120.6 . . ? C42 C43 C44 120.24(14) . . ? C42 C43 H43 119.9 . . ? C44 C43 H43 119.9 . . ? C43 C44 C39 122.89(13) . . ? C43 C44 H44 118.6 . . ? C39 C44 H44 118.6 . . ? C46 C45 C50 115.26(12) . . ? C46 C45 B1 122.94(11) . . ? C50 C45 B1 121.64(11) . . ? C47 C46 C45 122.83(12) . . ? C47 C46 H46 118.6 . . ? C45 C46 H46 118.6 . . ? C48 C47 C46 120.12(13) . . ? C48 C47 H47 119.9 . . ? C46 C47 H47 119.9 . . ? C49 C48 C47 118.93(12) . . ? C49 C48 H48 120.5 . . ? C47 C48 H48 120.5 . . ? C48 C49 C50 120.27(12) . . ? C48 C49 H49 119.9 . . ? C50 C49 H49 119.9 . . ? C49 C50 C45 122.56(13) . . ? C49 C50 H50 118.7 . . ? C45 C50 H50 118.7 . . ? C52 C51 C56 114.29(12) . . ? C52 C51 B1 125.36(11) . . ? C56 C51 B1 120.31(11) . . ? C53 C52 C51 123.20(13) . . ? C53 C52 H52 118.4 . . ? C51 C52 H52 118.4 . . ? C54 C53 C52 120.39(13) . . ? C54 C53 H53 119.8 . . ? C52 C53 H53 119.8 . . ? C55 C54 C53 118.67(14) . . ? C55 C54 H54 120.7 . . ? C53 C54 H54 120.7 . . ? C54 C55 C56 120.24(13) . . ? C54 C55 H55 119.9 . . ? C56 C55 H55 119.9 . . ? C55 C56 C51 123.20(13) . . ? C55 C56 H56 118.4 . . ? C51 C56 H56 118.4 . . ? C58 C57 C62 115.09(12) . . ? C58 C57 B1 123.83(11) . . ? C62 C57 B1 121.06(11) . . ? C59 C58 C57 122.77(12) . . ? C59 C58 H58 118.6 . . ? C57 C58 H58 118.6 . . ? C60 C59 C58 120.29(12) . . ? C60 C59 H59 119.9 . . ? C58 C59 H59 119.9 . . ? C59 C60 C61 118.79(13) . . ? C59 C60 H60 120.6 . . ? C61 C60 H60 120.6 . . ? C60 C61 C62 120.11(13) . . ? C60 C61 H61 119.9 . . ? C62 C61 H61 119.9 . . ? C61 C62 C57 122.94(12) . . ? C61 C62 H62 118.5 . . ? C57 C62 H62 118.5 . . ? C34 Rh2 N5 84.30(5) . . ? C34 Rh2 C20 94.47(5) . . ? N5 Rh2 C20 149.37(5) . . ? C34 Rh2 C24 163.39(5) . . ? N5 Rh2 C24 90.84(5) . . ? C20 Rh2 C24 97.72(5) . . ? C34 Rh2 C21 101.88(5) . . ? N5 Rh2 C21 170.88(5) . . ? C20 Rh2 C21 37.83(6) . . ? C24 Rh2 C21 81.35(5) . . ? C34 Rh2 C25 157.70(5) . . ? N5 Rh2 C25 88.42(5) . . ? C20 Rh2 C25 81.21(6) . . ? C24 Rh2 C25 37.10(5) . . ? C21 Rh2 C25 88.15(5) . . ? C28 N5 N6 105.10(11) . . ? C28 N5 Rh2 137.34(10) . . ? N6 N5 Rh2 117.51(8) . . ? C30 N6 N5 111.68(11) . . ? C30 N6 C31 129.39(12) . . ? N5 N6 C31 118.90(10) . . ? C34 N7 C32 112.22(10) . . ? C34 N7 C31 121.70(11) . . ? C32 N7 C31 124.84(11) . . ? C34 N8 C33 110.69(10) . . ? C34 N8 C35 126.27(11) . . ? C33 N8 C35 123.04(10) . . ? C21 C20 C27 125.48(14) . . ? C21 C20 Rh2 72.17(8) . . ? C27 C20 Rh2 109.06(10) . . ? C21 C20 H20 118.3(12) . . ? C27 C20 H20 112.9(12) . . ? Rh2 C20 H20 108.0(12) . . ? C20 C21 C22 125.56(13) . . ? C20 C21 Rh2 70.00(8) . . ? C22 C21 Rh2 112.35(9) . . ? C20 C21 H21 117.2(11) . . ? C22 C21 H21 114.0(11) . . ? Rh2 C21 H21 105.8(10) . . ? C21 C22 C23 112.39(11) . . ? C21 C22 H22A 109.1 . . ? C23 C22 H22A 109.1 . . ? C21 C22 H22B 109.1 . . ? C23 C22 H22B 109.1 . . ? H22A C22 H22B 107.9 . . ? C24 C23 C22 112.70(12) . . ? C24 C23 H23A 109.1 . . ? C22 C23 H23A 109.1 . . ? C24 C23 H23B 109.1 . . ? C22 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? C25 C24 C23 125.82(12) . . ? C25 C24 Rh2 72.84(8) . . ? C23 C24 Rh2 108.95(9) . . ? C25 C24 H24 117.2(10) . . ? C23 C24 H24 114.4(10) . . ? Rh2 C24 H24 104.6(10) . . ? C24 C25 C26 124.87(13) . . ? C24 C25 Rh2 70.06(8) . . ? C26 C25 Rh2 112.14(10) . . ? C24 C25 H25 118.0(10) . . ? C26 C25 H25 114.5(10) . . ? Rh2 C25 H25 104.1(10) . . ? C25 C26 C27 111.42(12) . . ? C25 C26 H26A 109.3 . . ? C27 C26 H26A 109.3 . . ? C25 C26 H26B 109.3 . . ? C27 C26 H26B 109.3 . . ? H26A C26 H26B 108.0 . . ? C20 C27 C26 113.03(12) . . ? C20 C27 H27A 109.0 . . ? C26 C27 H27A 109.0 . . ? C20 C27 H27B 109.0 . . ? C26 C27 H27B 109.0 . . ? H27A C27 H27B 107.8 . . ? N5 C28 C29 110.94(13) . . ? N5 C28 H28 124.5 . . ? C29 C28 H28 124.5 . . ? C30 C29 C28 105.12(12) . . ? C30 C29 H29 127.4 . . ? C28 C29 H29 127.4 . . ? N6 C30 C29 107.17(13) . . ? N6 C30 H30 126.4 . . ? C29 C30 H30 126.4 . . ? N6 C31 N7 108.89(10) . . ? N6 C31 H31A 109.9 . . ? N7 C31 H31A 109.9 . . ? N6 C31 H31B 109.9 . . ? N7 C31 H31B 109.9 . . ? H31A C31 H31B 108.3 . . ? C33 C32 N7 105.76(11) . . ? C33 C32 H32 127.1 . . ? N7 C32 H32 127.1 . . ? C32 C33 N8 107.68(11) . . ? C32 C33 H33 126.2 . . ? N8 C33 H33 126.2 . . ? N8 C34 N7 103.62(11) . . ? N8 C34 Rh2 139.85(9) . . ? N7 C34 Rh2 115.56(8) . . ? N8 C35 C38 108.52(10) . . ? N8 C35 C36 109.27(11) . . ? C38 C35 C36 108.00(12) . . ? N8 C35 C37 108.12(11) . . ? C38 C35 C37 113.92(12) . . ? C36 C35 C37 108.95(12) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C69 B2 C63 110.07(10) . . ? C69 B2 C75 110.24(11) . . ? C63 B2 C75 106.48(10) . . ? C69 B2 C81 108.54(10) . . ? C63 B2 C81 109.85(10) . . ? C75 B2 C81 111.66(10) . . ? C64 C63 C68 115.07(12) . . ? C64 C63 B2 123.58(11) . . ? C68 C63 B2 121.33(12) . . ? C65 C64 C63 122.75(13) . . ? C65 C64 H64 118.6 . . ? C63 C64 H64 118.6 . . ? C66 C65 C64 120.30(14) . . ? C66 C65 H65 119.9 . . ? C64 C65 H65 119.9 . . ? C67 C66 C65 118.72(13) . . ? C67 C66 H66 120.6 . . ? C65 C66 H66 120.6 . . ? C66 C67 C68 120.34(13) . . ? C66 C67 H67 119.8 . . ? C68 C67 H67 119.8 . . ? C67 C68 C63 122.82(14) . . ? C67 C68 H68 118.6 . . ? C63 C68 H68 118.6 . . ? C70 C69 C74 115.13(12) . . ? C70 C69 B2 123.95(11) . . ? C74 C69 B2 120.89(11) . . ? C71 C70 C69 122.60(12) . . ? C71 C70 H70 118.7 . . ? C69 C70 H70 118.7 . . ? C72 C71 C70 120.31(13) . . ? C72 C71 H71 119.8 . . ? C70 C71 H71 119.8 . . ? C71 C72 C73 118.81(13) . . ? C71 C72 H72 120.6 . . ? C73 C72 H72 120.6 . . ? C72 C73 C74 120.01(13) . . ? C72 C73 H73 120.0 . . ? C74 C73 H73 120.0 . . ? C73 C74 C69 123.12(13) . . ? C73 C74 H74 118.4 . . ? C69 C74 H74 118.4 . . ? C76 C75 C80 114.85(13) . . ? C76 C75 B2 122.23(11) . . ? C80 C75 B2 122.28(12) . . ? C77 C76 C75 123.01(13) . . ? C77 C76 H76 118.5 . . ? C75 C76 H76 118.5 . . ? C78 C77 C76 120.14(14) . . ? C78 C77 H77 119.9 . . ? C76 C77 H77 119.9 . . ? C77 C78 C79 118.72(14) . . ? C77 C78 H78 120.6 . . ? C79 C78 H78 120.6 . . ? C78 C79 C80 120.51(14) . . ? C78 C79 H79 119.7 . . ? C80 C79 H79 119.7 . . ? C79 C80 C75 122.75(14) . . ? C79 C80 H80 118.6 . . ? C75 C80 H80 118.6 . . ? C82 C81 C86 114.60(12) . . ? C82 C81 B2 123.74(11) . . ? C86 C81 B2 121.65(11) . . ? C83 C82 C81 123.19(12) . . ? C83 C82 H82 118.4 . . ? C81 C82 H82 118.4 . . ? C84 C83 C82 120.20(13) . . ? C84 C83 H83 119.9 . . ? C82 C83 H83 119.9 . . ? C83 C84 C85 118.66(13) . . ? C83 C84 H84 120.7 . . ? C85 C84 H84 120.7 . . ? C84 C85 C86 120.39(13) . . ? C84 C85 H85 119.8 . . ? C86 C85 H85 119.8 . . ? C85 C86 C81 122.90(13) . . ? C85 C86 H86 118.5 . . ? C81 C86 H86 118.5 . . ? Cl1 C87 Cl2 112.33(18) . . ? Cl1 C87 H87A 109.1 . . ? Cl2 C87 H87A 109.1 . . ? Cl1 C87 H87B 109.1 . . ? Cl2 C87 H87B 109.1 . . ? H87A C87 H87B 107.9 . . ? Cl1A C87A Cl2A 91.8(5) . . ? Cl1A C87A H87C 113.3 . . ? Cl2A C87A H87C 113.3 . . ? Cl1A C87A H87D 113.3 . . ? Cl2A C87A H87D 113.3 . . ? H87C C87A H87D 110.6 . . ? 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 C15 Rh1 N1 C9 -133.34(13) . . . . ? C1 Rh1 N1 C9 135.34(13) . . . . ? C5 Rh1 N1 C9 27.77(13) . . . . ? C6 Rh1 N1 C9 64.13(13) . . . . ? C15 Rh1 N1 N2 43.40(9) . . . . ? C1 Rh1 N1 N2 -47.92(14) . . . . ? C5 Rh1 N1 N2 -155.48(9) . . . . ? C6 Rh1 N1 N2 -119.13(9) . . . . ? C9 N1 N2 C11 0.35(14) . . . . ? Rh1 N1 N2 C11 -177.31(8) . . . . ? C9 N1 N2 C12 179.91(11) . . . . ? Rh1 N1 N2 C12 2.25(14) . . . . ? C15 Rh1 C1 C2 100.17(9) . . . . ? N1 Rh1 C1 C2 -172.01(8) . . . . ? C5 Rh1 C1 C2 -65.82(9) . . . . ? C6 Rh1 C1 C2 -98.55(9) . . . . ? C15 Rh1 C1 C8 -137.24(10) . . . . ? N1 Rh1 C1 C8 -49.42(15) . . . . ? C2 Rh1 C1 C8 122.59(14) . . . . ? C5 Rh1 C1 C8 56.77(11) . . . . ? C6 Rh1 C1 C8 24.04(10) . . . . ? C8 C1 C2 C3 2.8(2) . . . . ? Rh1 C1 C2 C3 104.22(14) . . . . ? C8 C1 C2 Rh1 -101.41(14) . . . . ? C15 Rh1 C2 C1 -85.49(9) . . . . ? C5 Rh1 C2 C1 113.80(9) . . . . ? C6 Rh1 C2 C1 77.67(9) . . . . ? C15 Rh1 C2 C3 153.51(10) . . . . ? C1 Rh1 C2 C3 -121.00(14) . . . . ? C5 Rh1 C2 C3 -7.21(10) . . . . ? C6 Rh1 C2 C3 -43.33(10) . . . . ? C1 C2 C3 C4 -92.52(17) . . . . ? Rh1 C2 C3 C4 -11.58(15) . . . . ? C2 C3 C4 C5 33.60(17) . . . . ? C3 C4 C5 C6 43.9(2) . . . . ? C3 C4 C5 Rh1 -38.41(14) . . . . ? C15 Rh1 C5 C6 163.60(14) . . . . ? N1 Rh1 C5 C6 84.47(9) . . . . ? C1 Rh1 C5 C6 -63.70(9) . . . . ? C2 Rh1 C5 C6 -98.31(9) . . . . ? C15 Rh1 C5 C4 -73.55(19) . . . . ? N1 Rh1 C5 C4 -152.68(9) . . . . ? C1 Rh1 C5 C4 59.15(10) . . . . ? C2 Rh1 C5 C4 24.55(10) . . . . ? C6 Rh1 C5 C4 122.85(14) . . . . ? C4 C5 C6 C7 2.3(2) . . . . ? Rh1 C5 C6 C7 103.22(13) . . . . ? C4 C5 C6 Rh1 -100.93(14) . . . . ? C15 Rh1 C6 C5 -163.38(14) . . . . ? N1 Rh1 C6 C5 -95.97(9) . . . . ? C1 Rh1 C6 C5 115.78(9) . . . . ? C2 Rh1 C6 C5 78.25(9) . . . . ? C15 Rh1 C6 C7 76.04(19) . . . . ? N1 Rh1 C6 C7 143.45(10) . . . . ? C1 Rh1 C6 C7 -4.80(10) . . . . ? C2 Rh1 C6 C7 -42.33(11) . . . . ? C5 Rh1 C6 C7 -120.58(14) . . . . ? C5 C6 C7 C8 -95.69(17) . . . . ? Rh1 C6 C7 C8 -15.37(15) . . . . ? C2 C1 C8 C7 40.8(2) . . . . ? Rh1 C1 C8 C7 -40.67(15) . . . . ? C6 C7 C8 C1 37.01(17) . . . . ? N2 N1 C9 C10 -0.53(14) . . . . ? Rh1 N1 C9 C10 176.50(9) . . . . ? N1 C9 C10 C11 0.52(15) . . . . ? N1 N2 C11 C10 -0.03(15) . . . . ? C12 N2 C11 C10 -179.53(12) . . . . ? C9 C10 C11 N2 -0.28(15) . . . . ? C15 N3 C12 N2 60.83(15) . . . . ? C13 N3 C12 N2 -104.55(14) . . . . ? C11 N2 C12 N3 116.75(14) . . . . ? N1 N2 C12 N3 -62.72(14) . . . . ? C15 N3 C13 C14 1.59(15) . . . . ? C12 N3 C13 C14 168.10(12) . . . . ? N3 C13 C14 N4 -1.69(15) . . . . ? C15 N4 C14 C13 1.32(15) . . . . ? C16 N4 C14 C13 179.65(12) . . . . ? C13 N3 C15 N4 -0.77(14) . . . . ? C12 N3 C15 N4 -167.79(11) . . . . ? C13 N3 C15 Rh1 169.64(9) . . . . ? C12 N3 C15 Rh1 2.62(15) . . . . ? C14 N4 C15 N3 -0.33(14) . . . . ? C16 N4 C15 N3 -178.57(11) . . . . ? C14 N4 C15 Rh1 -167.06(11) . . . . ? C16 N4 C15 Rh1 14.7(2) . . . . ? N1 Rh1 C15 N3 -44.97(9) . . . . ? C1 Rh1 C15 N3 101.58(10) . . . . ? C2 Rh1 C15 N3 139.66(10) . . . . ? C5 Rh1 C15 N3 -125.52(15) . . . . ? C6 Rh1 C15 N3 23.2(2) . . . . ? N1 Rh1 C15 N4 120.62(14) . . . . ? C1 Rh1 C15 N4 -92.84(15) . . . . ? C2 Rh1 C15 N4 -54.76(15) . . . . ? C5 Rh1 C15 N4 40.1(2) . . . . ? C6 Rh1 C15 N4 -171.25(14) . . . . ? C15 N4 C16 C18 81.14(15) . . . . ? C14 N4 C16 C18 -96.91(14) . . . . ? C15 N4 C16 C19 -42.73(17) . . . . ? C14 N4 C16 C19 139.22(12) . . . . ? C15 N4 C16 C17 -160.37(13) . . . . ? C14 N4 C16 C17 21.58(17) . . . . ? C45 B1 C39 C44 119.43(13) . . . . ? C57 B1 C39 C44 -0.21(17) . . . . ? C51 B1 C39 C44 -119.12(13) . . . . ? C45 B1 C39 C40 -58.41(15) . . . . ? C57 B1 C39 C40 -178.05(11) . . . . ? C51 B1 C39 C40 63.05(15) . . . . ? C44 C39 C40 C41 3.81(19) . . . . ? B1 C39 C40 C41 -178.17(12) . . . . ? C39 C40 C41 C42 -3.3(2) . . . . ? C40 C41 C42 C43 0.0(2) . . . . ? C41 C42 C43 C44 2.5(2) . . . . ? C42 C43 C44 C39 -1.9(2) . . . . ? C40 C39 C44 C43 -1.21(19) . . . . ? B1 C39 C44 C43 -179.17(12) . . . . ? C57 B1 C45 C46 98.65(14) . . . . ? C39 B1 C45 C46 -21.75(17) . . . . ? C51 B1 C45 C46 -144.77(12) . . . . ? C57 B1 C45 C50 -76.52(15) . . . . ? C39 B1 C45 C50 163.07(12) . . . . ? C51 B1 C45 C50 40.06(16) . . . . ? C50 C45 C46 C47 0.4(2) . . . . ? B1 C45 C46 C47 -175.07(13) . . . . ? C45 C46 C47 C48 0.5(2) . . . . ? C46 C47 C48 C49 -0.6(2) . . . . ? C47 C48 C49 C50 0.0(2) . . . . ? C48 C49 C50 C45 0.9(2) . . . . ? C46 C45 C50 C49 -1.1(2) . . . . ? B1 C45 C50 C49 174.44(13) . . . . ? C45 B1 C51 C52 90.82(14) . . . . ? C57 B1 C51 C52 -151.07(12) . . . . ? C39 B1 C51 C52 -30.03(17) . . . . ? C45 B1 C51 C56 -86.82(14) . . . . ? C57 B1 C51 C56 31.29(15) . . . . ? C39 B1 C51 C56 152.33(11) . . . . ? C56 C51 C52 C53 0.12(19) . . . . ? B1 C51 C52 C53 -177.64(13) . . . . ? C51 C52 C53 C54 0.6(2) . . . . ? C52 C53 C54 C55 -0.5(2) . . . . ? C53 C54 C55 C56 -0.4(2) . . . . ? C54 C55 C56 C51 1.1(2) . . . . ? C52 C51 C56 C55 -1.00(19) . . . . ? B1 C51 C56 C55 176.89(12) . . . . ? C45 B1 C57 C58 -1.25(17) . . . . ? C39 B1 C57 C58 118.07(13) . . . . ? C51 B1 C57 C58 -119.71(13) . . . . ? C45 B1 C57 C62 177.16(12) . . . . ? C39 B1 C57 C62 -63.53(15) . . . . ? C51 B1 C57 C62 58.69(14) . . . . ? C62 C57 C58 C59 0.44(19) . . . . ? B1 C57 C58 C59 178.93(12) . . . . ? C57 C58 C59 C60 0.0(2) . . . . ? C58 C59 C60 C61 -0.4(2) . . . . ? C59 C60 C61 C62 0.4(2) . . . . ? C60 C61 C62 C57 0.0(2) . . . . ? C58 C57 C62 C61 -0.4(2) . . . . ? B1 C57 C62 C61 -178.96(12) . . . . ? C34 Rh2 N5 C28 -137.43(13) . . . . ? C20 Rh2 N5 C28 133.41(13) . . . . ? C24 Rh2 N5 C28 26.65(13) . . . . ? C25 Rh2 N5 C28 63.67(13) . . . . ? C34 Rh2 N5 N6 45.64(9) . . . . ? C20 Rh2 N5 N6 -43.52(14) . . . . ? C24 Rh2 N5 N6 -150.28(9) . . . . ? C25 Rh2 N5 N6 -113.26(9) . . . . ? C28 N5 N6 C30 -0.38(13) . . . . ? Rh2 N5 N6 C30 177.47(8) . . . . ? C28 N5 N6 C31 -178.49(10) . . . . ? Rh2 N5 N6 C31 -0.65(13) . . . . ? C34 Rh2 C20 C21 103.64(9) . . . . ? N5 Rh2 C20 C21 -169.99(9) . . . . ? C24 Rh2 C20 C21 -65.05(9) . . . . ? C25 Rh2 C20 C21 -98.39(9) . . . . ? C34 Rh2 C20 C27 -134.09(11) . . . . ? N5 Rh2 C20 C27 -47.72(16) . . . . ? C24 Rh2 C20 C27 57.22(11) . . . . ? C21 Rh2 C20 C27 122.27(15) . . . . ? C25 Rh2 C20 C27 23.88(11) . . . . ? C27 C20 C21 C22 2.7(2) . . . . ? Rh2 C20 C21 C22 103.73(14) . . . . ? C27 C20 C21 Rh2 -101.06(15) . . . . ? C34 Rh2 C21 C20 -81.90(9) . . . . ? C24 Rh2 C21 C20 114.66(9) . . . . ? C25 Rh2 C21 C20 78.02(9) . . . . ? C34 Rh2 C21 C22 156.80(10) . . . . ? C20 Rh2 C21 C22 -121.30(14) . . . . ? C24 Rh2 C21 C22 -6.64(10) . . . . ? C25 Rh2 C21 C22 -43.28(10) . . . . ? C20 C21 C22 C23 -93.14(17) . . . . ? Rh2 C21 C22 C23 -12.38(15) . . . . ? C21 C22 C23 C24 34.00(16) . . . . ? C22 C23 C24 C25 43.55(19) . . . . ? C22 C23 C24 Rh2 -38.58(13) . . . . ? C34 Rh2 C24 C25 158.92(16) . . . . ? N5 Rh2 C24 C25 86.27(8) . . . . ? C20 Rh2 C24 C25 -64.23(9) . . . . ? C21 Rh2 C24 C25 -98.46(9) . . . . ? C34 Rh2 C24 C23 -78.3(2) . . . . ? N5 Rh2 C24 C23 -150.94(9) . . . . ? C20 Rh2 C24 C23 58.56(10) . . . . ? C21 Rh2 C24 C23 24.33(9) . . . . ? C25 Rh2 C24 C23 122.79(13) . . . . ? C23 C24 C25 C26 2.3(2) . . . . ? Rh2 C24 C25 C26 103.64(14) . . . . ? C23 C24 C25 Rh2 -101.32(13) . . . . ? C34 Rh2 C25 C24 -164.28(12) . . . . ? N5 Rh2 C25 C24 -93.48(8) . . . . ? C20 Rh2 C25 C24 115.45(9) . . . . ? C21 Rh2 C25 C24 78.07(9) . . . . ? C34 Rh2 C25 C26 75.12(18) . . . . ? N5 Rh2 C25 C26 145.92(11) . . . . ? C20 Rh2 C25 C26 -5.15(11) . . . . ? C24 Rh2 C25 C26 -120.60(14) . . . . ? C21 Rh2 C25 C26 -42.53(11) . . . . ? C24 C25 C26 C27 -95.24(17) . . . . ? Rh2 C25 C26 C27 -14.75(16) . . . . ? C21 C20 C27 C26 41.4(2) . . . . ? Rh2 C20 C27 C26 -39.91(16) . . . . ? C25 C26 C27 C20 36.21(19) . . . . ? N6 N5 C28 C29 0.35(14) . . . . ? Rh2 N5 C28 C29 -176.83(9) . . . . ? N5 C28 C29 C30 -0.20(15) . . . . ? N5 N6 C30 C29 0.26(14) . . . . ? C31 N6 C30 C29 178.13(12) . . . . ? C28 C29 C30 N6 -0.04(14) . . . . ? C30 N6 C31 N7 121.72(13) . . . . ? N5 N6 C31 N7 -60.54(14) . . . . ? C34 N7 C31 N6 60.87(15) . . . . ? C32 N7 C31 N6 -105.37(14) . . . . ? C34 N7 C32 C33 1.41(15) . . . . ? C31 N7 C32 C33 168.78(12) . . . . ? N7 C32 C33 N8 -1.36(15) . . . . ? C34 N8 C33 C32 0.91(15) . . . . ? C35 N8 C33 C32 -179.46(12) . . . . ? C33 N8 C34 N7 -0.05(14) . . . . ? C35 N8 C34 N7 -179.66(11) . . . . ? C33 N8 C34 Rh2 -167.41(11) . . . . ? C35 N8 C34 Rh2 13.0(2) . . . . ? C32 N7 C34 N8 -0.84(14) . . . . ? C31 N7 C34 N8 -168.66(11) . . . . ? C32 N7 C34 Rh2 170.17(9) . . . . ? C31 N7 C34 Rh2 2.34(15) . . . . ? N5 Rh2 C34 N8 120.96(14) . . . . ? C20 Rh2 C34 N8 -89.77(15) . . . . ? C24 Rh2 C34 N8 47.4(3) . . . . ? C21 Rh2 C34 N8 -52.24(15) . . . . ? C25 Rh2 C34 N8 -167.47(13) . . . . ? N5 Rh2 C34 N7 -45.41(9) . . . . ? C20 Rh2 C34 N7 103.86(10) . . . . ? C24 Rh2 C34 N7 -118.97(17) . . . . ? C21 Rh2 C34 N7 141.39(9) . . . . ? C25 Rh2 C34 N7 26.16(19) . . . . ? C34 N8 C35 C38 -43.30(16) . . . . ? C33 N8 C35 C38 137.14(12) . . . . ? C34 N8 C35 C36 -160.83(13) . . . . ? C33 N8 C35 C36 19.61(17) . . . . ? C34 N8 C35 C37 80.72(15) . . . . ? C33 N8 C35 C37 -98.84(14) . . . . ? C69 B2 C63 C64 -87.35(14) . . . . ? C75 B2 C63 C64 153.17(12) . . . . ? C81 B2 C63 C64 32.11(16) . . . . ? C69 B2 C63 C68 90.77(14) . . . . ? C75 B2 C63 C68 -28.71(15) . . . . ? C81 B2 C63 C68 -149.77(12) . . . . ? C68 C63 C64 C65 -0.55(19) . . . . ? B2 C63 C64 C65 177.68(12) . . . . ? C63 C64 C65 C66 0.2(2) . . . . ? C64 C65 C66 C67 0.1(2) . . . . ? C65 C66 C67 C68 0.0(2) . . . . ? C66 C67 C68 C63 -0.4(2) . . . . ? C64 C63 C68 C67 0.69(19) . . . . ? B2 C63 C68 C67 -177.59(12) . . . . ? C63 B2 C69 C70 11.82(17) . . . . ? C75 B2 C69 C70 128.98(12) . . . . ? C81 B2 C69 C70 -108.44(13) . . . . ? C63 B2 C69 C74 -170.44(11) . . . . ? C75 B2 C69 C74 -53.28(15) . . . . ? C81 B2 C69 C74 69.30(15) . . . . ? C74 C69 C70 C71 -1.44(19) . . . . ? B2 C69 C70 C71 176.42(12) . . . . ? C69 C70 C71 C72 0.5(2) . . . . ? C70 C71 C72 C73 0.6(2) . . . . ? C71 C72 C73 C74 -0.7(2) . . . . ? C72 C73 C74 C69 -0.4(2) . . . . ? C70 C69 C74 C73 1.38(19) . . . . ? B2 C69 C74 C73 -176.54(12) . . . . ? C69 B2 C75 C76 -25.22(16) . . . . ? C63 B2 C75 C76 94.15(14) . . . . ? C81 B2 C75 C76 -145.96(12) . . . . ? C69 B2 C75 C80 164.44(11) . . . . ? C63 B2 C75 C80 -76.20(14) . . . . ? C81 B2 C75 C80 43.70(16) . . . . ? C80 C75 C76 C77 1.41(19) . . . . ? B2 C75 C76 C77 -169.60(13) . . . . ? C75 C76 C77 C78 -1.1(2) . . . . ? C76 C77 C78 C79 0.2(2) . . . . ? C77 C78 C79 C80 0.4(2) . . . . ? C78 C79 C80 C75 0.0(2) . . . . ? C76 C75 C80 C79 -0.8(2) . . . . ? B2 C75 C80 C79 170.17(13) . . . . ? C69 B2 C81 C82 -14.46(17) . . . . ? C63 B2 C81 C82 -134.86(12) . . . . ? C75 B2 C81 C82 107.25(14) . . . . ? C69 B2 C81 C86 166.60(12) . . . . ? C63 B2 C81 C86 46.21(16) . . . . ? C75 B2 C81 C86 -71.68(15) . . . . ? C86 C81 C82 C83 0.5(2) . . . . ? B2 C81 C82 C83 -178.53(12) . . . . ? C81 C82 C83 C84 1.5(2) . . . . ? C82 C83 C84 C85 -1.5(2) . . . . ? C83 C84 C85 C86 -0.3(2) . . . . ? C84 C85 C86 C81 2.5(2) . . . . ? C82 C81 C86 C85 -2.4(2) . . . . ? B2 C81 C86 C85 176.59(13) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 33.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.580 _refine_diff_density_min -0.654 _refine_diff_density_rms 0.074 # Attachment 'compound_13.cif' data_mp00502 _database_code_depnum_ccdc_archive 'CCDC 724361' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H20 B, C11 H17 N4 ' _chemical_formula_sum 'C35 H37 B N4' _chemical_formula_weight 524.50 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' B B 0.0013 0.0007 '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 -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.6457(3) _cell_length_b 11.0776(6) _cell_length_c 14.2768(8) _cell_angle_alpha 75.011(2) _cell_angle_beta 84.346(3) _cell_angle_gamma 80.266(3) _cell_volume 1449.97(12) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 11205 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 25.028 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.201 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 560 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.963 _exptl_absorpt_correction_T_max 0.990 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18020 _diffrn_reflns_av_R_equivalents 0.0653 _diffrn_reflns_av_sigmaI/netI 0.0629 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5095 _reflns_number_gt 3565 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect, KappaCCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP32 for windows (Farugia)' _computing_publication_material 'Ciftab (Sheldrick, 1997)' _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^)+(0.0598P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5095 _refine_ls_number_parameters 364 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0807 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.1135 _refine_ls_wR_factor_gt 0.1025 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.008 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.34329(15) 0.62226(14) 0.41608(11) 0.0266(4) Uani 1 1 d . . . N2 N 0.34656(14) 0.69856(13) 0.47655(11) 0.0227(3) Uani 1 1 d . . . N3 N 0.29952(14) 0.56775(13) 0.63510(11) 0.0232(4) Uani 1 1 d . . . N4 N 0.22289(14) 0.40683(13) 0.73542(11) 0.0226(3) Uani 1 1 d . . . C1 C 0.28847(17) 0.70130(17) 0.33646(14) 0.0254(4) Uani 1 1 d . . . H1 H 0.2720 0.6757 0.2804 0.030 Uiso 1 1 calc R . . C2 C 0.25814(18) 0.82580(18) 0.34520(14) 0.0275(4) Uani 1 1 d . . . H2 H 0.2195 0.8983 0.2982 0.033 Uiso 1 1 calc R . . C3 C 0.29584(18) 0.82079(17) 0.43539(14) 0.0263(4) Uani 1 1 d . . . H3 H 0.2881 0.8900 0.4643 0.032 Uiso 1 1 calc R . . C4 C 0.39800(18) 0.64526(17) 0.57190(13) 0.0251(4) Uani 1 1 d . . . H4A H 0.4111 0.7142 0.6011 0.030 Uiso 1 1 calc R . . H4B H 0.4907 0.5924 0.5668 0.030 Uiso 1 1 calc R . . C5 C 0.16176(18) 0.60709(18) 0.66227(14) 0.0307(5) Uani 1 1 d . . . H5 H 0.1102 0.6893 0.6412 0.037 Uiso 1 1 calc R . . C6 C 0.11410(18) 0.50725(18) 0.72420(14) 0.0300(5) Uani 1 1 d . . . H6 H 0.0222 0.5059 0.7548 0.036 Uiso 1 1 calc R . . C7 C 0.33339(17) 0.44637(16) 0.68004(13) 0.0225(4) Uani 1 1 d . . . H7 H 0.4222 0.3961 0.6736 0.027 Uiso 1 1 calc R . . C8 C 0.22171(18) 0.28178(17) 0.80874(14) 0.0267(4) Uani 1 1 d . . . C9 C 0.3500(2) 0.19010(18) 0.78750(16) 0.0374(5) Uani 1 1 d . . . H9A H 0.3489 0.1813 0.7210 0.056 Uiso 1 1 calc R . . H9B H 0.3478 0.1075 0.8334 0.056 Uiso 1 1 calc R . . H9C H 0.4359 0.2225 0.7944 0.056 Uiso 1 1 calc R . . C10 C 0.0868(2) 0.2317(2) 0.80191(17) 0.0414(5) Uani 1 1 d . . . H10A H 0.0055 0.2946 0.8112 0.062 Uiso 1 1 calc R . . H10B H 0.0820 0.1532 0.8523 0.062 Uiso 1 1 calc R . . H10C H 0.0860 0.2151 0.7378 0.062 Uiso 1 1 calc R . . C11 C 0.2258(2) 0.30887(19) 0.90740(14) 0.0350(5) Uani 1 1 d . . . H11A H 0.3114 0.3448 0.9093 0.053 Uiso 1 1 calc R . . H11B H 0.2260 0.2301 0.9582 0.053 Uiso 1 1 calc R . . H11C H 0.1428 0.3692 0.9183 0.053 Uiso 1 1 calc R . . B1 B 0.31130(19) 0.25239(19) 0.23669(15) 0.0200(4) Uani 1 1 d . . . C12 C 0.47560(16) 0.19704(16) 0.26454(13) 0.0210(4) Uani 1 1 d . . . C13 C 0.59250(17) 0.23612(18) 0.20528(14) 0.0258(4) Uani 1 1 d . . . H13 H 0.5771 0.3023 0.1482 0.031 Uiso 1 1 calc R . . C14 C 0.73055(18) 0.18162(18) 0.22686(14) 0.0303(5) Uani 1 1 d . . . H14 H 0.8067 0.2124 0.1853 0.036 Uiso 1 1 calc R . . C15 C 0.75761(18) 0.08319(18) 0.30814(14) 0.0293(5) Uani 1 1 d . . . H15 H 0.8516 0.0459 0.3227 0.035 Uiso 1 1 calc R . . C16 C 0.64454(17) 0.03998(17) 0.36803(14) 0.0245(4) Uani 1 1 d . . . H16 H 0.6607 -0.0286 0.4235 0.029 Uiso 1 1 calc R . . C17 C 0.50762(17) 0.09735(16) 0.34654(13) 0.0226(4) Uani 1 1 d . . . H17 H 0.4321 0.0676 0.3894 0.027 Uiso 1 1 calc R . . C18 C 0.26148(16) 0.15535(15) 0.18092(12) 0.0193(4) Uani 1 1 d . . . C19 C 0.35775(17) 0.07737(16) 0.13331(13) 0.0219(4) Uani 1 1 d . . . H19 H 0.4555 0.0795 0.1348 0.026 Uiso 1 1 calc R . . C20 C 0.31651(17) -0.00260(16) 0.08428(13) 0.0246(4) Uani 1 1 d . . . H20 H 0.3857 -0.0536 0.0534 0.030 Uiso 1 1 calc R . . C21 C 0.17519(18) -0.00822(17) 0.08021(14) 0.0264(4) Uani 1 1 d . . . H21 H 0.1464 -0.0634 0.0473 0.032 Uiso 1 1 calc R . . C22 C 0.07653(17) 0.06803(17) 0.12497(14) 0.0249(4) Uani 1 1 d . . . H22 H -0.0210 0.0661 0.1222 0.030 Uiso 1 1 calc R . . C23 C 0.11930(17) 0.14737(16) 0.17396(13) 0.0220(4) Uani 1 1 d . . . H23 H 0.0492 0.1985 0.2041 0.026 Uiso 1 1 calc R . . C24 C 0.29481(16) 0.39656(16) 0.16503(13) 0.0207(4) Uani 1 1 d . . . C25 C 0.19059(17) 0.44085(17) 0.09787(13) 0.0251(4) Uani 1 1 d . . . H25 H 0.1290 0.3846 0.0928 0.030 Uiso 1 1 calc R . . C26 C 0.17182(19) 0.56248(17) 0.03796(14) 0.0295(5) Uani 1 1 d . . . H26 H 0.0993 0.5869 -0.0066 0.035 Uiso 1 1 calc R . . C27 C 0.25796(19) 0.64794(17) 0.04282(14) 0.0281(4) Uani 1 1 d . . . H27 H 0.2463 0.7311 0.0018 0.034 Uiso 1 1 calc R . . C28 C 0.36162(19) 0.60927(17) 0.10896(14) 0.0304(5) Uani 1 1 d . . . H28 H 0.4220 0.6666 0.1138 0.036 Uiso 1 1 calc R . . C29 C 0.37862(18) 0.48801(17) 0.16831(14) 0.0267(4) Uani 1 1 d . . . H29 H 0.4503 0.4652 0.2135 0.032 Uiso 1 1 calc R . . C30 C 0.21716(16) 0.25682(16) 0.33925(13) 0.0206(4) Uani 1 1 d . . . C31 C 0.21406(17) 0.35785(17) 0.38246(14) 0.0247(4) Uani 1 1 d . . . H31 H 0.2630 0.4257 0.3495 0.030 Uiso 1 1 calc R . . C32 C 0.14280(18) 0.36335(18) 0.47113(14) 0.0290(5) Uani 1 1 d . . . H32 H 0.1437 0.4339 0.4972 0.035 Uiso 1 1 calc R . . C33 C 0.07257(17) 0.16356(17) 0.48262(14) 0.0263(4) Uani 1 1 d . . . H33 H 0.0242 0.0958 0.5167 0.032 Uiso 1 1 calc R . . C34 C 0.14488(16) 0.15904(17) 0.39417(13) 0.0227(4) Uani 1 1 d . . . H34 H 0.1456 0.0869 0.3697 0.027 Uiso 1 1 calc R . . C35 C 0.07065(18) 0.26634(19) 0.52136(14) 0.0298(5) Uani 1 1 d . . . H35 H 0.0205 0.2701 0.5815 0.036 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0284(8) 0.0255(9) 0.0280(10) -0.0110(8) -0.0031(7) -0.0018(6) N2 0.0266(8) 0.0212(8) 0.0214(9) -0.0059(7) -0.0022(6) -0.0046(6) N3 0.0239(8) 0.0221(8) 0.0221(9) -0.0029(7) -0.0027(6) -0.0026(6) N4 0.0231(8) 0.0240(8) 0.0198(9) -0.0031(7) -0.0016(6) -0.0043(6) C1 0.0249(9) 0.0297(11) 0.0214(11) -0.0073(9) -0.0010(7) -0.0023(8) C2 0.0319(10) 0.0240(10) 0.0236(11) -0.0014(8) 0.0001(8) -0.0041(8) C3 0.0328(10) 0.0168(10) 0.0276(12) -0.0022(8) -0.0003(8) -0.0049(7) C4 0.0294(10) 0.0217(10) 0.0242(11) -0.0018(8) -0.0038(8) -0.0085(7) C5 0.0254(10) 0.0289(11) 0.0321(12) -0.0023(9) -0.0041(8) 0.0044(8) C6 0.0225(9) 0.0339(12) 0.0279(12) -0.0008(9) -0.0019(8) 0.0012(8) C7 0.0237(9) 0.0226(10) 0.0215(11) -0.0056(8) -0.0029(7) -0.0029(7) C8 0.0333(10) 0.0223(10) 0.0220(11) 0.0013(8) -0.0004(8) -0.0090(8) C9 0.0431(12) 0.0250(11) 0.0394(13) -0.0027(10) 0.0018(9) -0.0027(9) C10 0.0446(12) 0.0428(13) 0.0388(14) -0.0043(11) -0.0021(10) -0.0213(10) C11 0.0433(12) 0.0357(12) 0.0239(12) -0.0024(9) -0.0046(9) -0.0062(9) B1 0.0186(10) 0.0221(11) 0.0200(12) -0.0058(9) -0.0015(8) -0.0044(8) C12 0.0224(9) 0.0235(10) 0.0193(10) -0.0088(8) -0.0010(7) -0.0045(7) C13 0.0233(9) 0.0336(11) 0.0199(11) -0.0046(9) -0.0024(7) -0.0050(8) C14 0.0195(9) 0.0421(12) 0.0280(12) -0.0071(10) 0.0011(8) -0.0052(8) C15 0.0213(9) 0.0374(12) 0.0294(12) -0.0113(9) -0.0066(8) 0.0023(8) C16 0.0266(10) 0.0253(10) 0.0221(11) -0.0072(8) -0.0053(8) -0.0006(7) C17 0.0208(9) 0.0247(10) 0.0235(11) -0.0076(8) 0.0003(7) -0.0051(7) C18 0.0202(9) 0.0195(9) 0.0153(10) 0.0009(8) -0.0011(7) -0.0028(7) C19 0.0177(9) 0.0240(10) 0.0223(11) -0.0027(8) -0.0019(7) -0.0029(7) C20 0.0268(10) 0.0227(10) 0.0239(11) -0.0075(8) 0.0008(8) -0.0010(7) C21 0.0326(10) 0.0234(10) 0.0264(11) -0.0088(8) -0.0043(8) -0.0078(8) C22 0.0223(9) 0.0257(10) 0.0275(11) -0.0052(8) -0.0030(7) -0.0071(7) C23 0.0211(9) 0.0219(10) 0.0225(11) -0.0051(8) -0.0022(7) -0.0020(7) C24 0.0205(9) 0.0247(10) 0.0186(10) -0.0094(8) 0.0026(7) -0.0037(7) C25 0.0246(9) 0.0237(10) 0.0271(11) -0.0065(8) -0.0009(7) -0.0043(7) C26 0.0302(10) 0.0287(11) 0.0276(12) -0.0053(9) -0.0064(8) 0.0011(8) C27 0.0373(11) 0.0201(10) 0.0234(11) -0.0036(8) 0.0048(8) -0.0017(8) C28 0.0389(11) 0.0263(11) 0.0280(12) -0.0065(9) 0.0029(8) -0.0138(8) C29 0.0297(10) 0.0272(11) 0.0255(11) -0.0075(9) -0.0033(8) -0.0081(8) C30 0.0173(8) 0.0225(10) 0.0203(10) -0.0029(8) -0.0062(7) 0.0010(7) C31 0.0217(9) 0.0274(10) 0.0267(11) -0.0087(9) -0.0023(7) -0.0053(7) C32 0.0277(10) 0.0360(12) 0.0283(12) -0.0171(9) -0.0003(8) -0.0053(8) C33 0.0229(9) 0.0276(11) 0.0238(11) 0.0003(9) -0.0002(7) -0.0020(7) C34 0.0211(9) 0.0228(10) 0.0233(11) -0.0054(8) -0.0037(7) 0.0008(7) C35 0.0252(10) 0.0414(12) 0.0215(11) -0.0087(9) 0.0020(8) -0.0015(8) _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 N1 C1 1.336(2) . ? N1 N2 1.361(2) . ? N2 C3 1.356(2) . ? N2 C4 1.437(2) . ? N3 C7 1.331(2) . ? N3 C5 1.377(2) . ? N3 C4 1.470(2) . ? N4 C7 1.329(2) . ? N4 C6 1.382(2) . ? N4 C8 1.506(2) . ? C1 C2 1.396(3) . ? C1 H1 0.9500 . ? C2 C3 1.357(3) . ? C2 H2 0.9500 . ? C3 H3 0.9500 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.343(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C10 1.519(3) . ? C8 C11 1.520(3) . ? C8 C9 1.521(3) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? B1 C18 1.647(3) . ? B1 C12 1.648(2) . ? B1 C24 1.650(3) . ? B1 C30 1.653(3) . ? C12 C13 1.401(2) . ? C12 C17 1.405(2) . ? C13 C14 1.395(2) . ? C13 H13 0.9500 . ? C14 C15 1.383(3) . ? C14 H14 0.9500 . ? C15 C16 1.390(3) . ? C15 H15 0.9500 . ? C16 C17 1.392(2) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C23 1.404(2) . ? C18 C19 1.407(2) . ? C19 C20 1.388(2) . ? C19 H19 0.9500 . ? C20 C21 1.383(2) . ? C20 H20 0.9500 . ? C21 C22 1.384(3) . ? C21 H21 0.9500 . ? C22 C23 1.389(2) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C25 1.397(2) . ? C24 C29 1.411(2) . ? C25 C26 1.390(2) . ? C25 H25 0.9500 . ? C26 C27 1.379(3) . ? C26 H26 0.9500 . ? C27 C28 1.381(3) . ? C27 H27 0.9500 . ? C28 C29 1.383(3) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C31 1.406(2) . ? C30 C34 1.408(2) . ? C31 C32 1.390(3) . ? C31 H31 0.9500 . ? C32 C35 1.382(3) . ? C32 H32 0.9500 . ? C33 C35 1.385(3) . ? C33 C34 1.390(3) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? 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 C1 N1 N2 103.69(14) . . ? C3 N2 N1 111.94(15) . . ? C3 N2 C4 128.28(16) . . ? N1 N2 C4 119.78(14) . . ? C7 N3 C5 108.41(14) . . ? C7 N3 C4 124.36(14) . . ? C5 N3 C4 127.15(15) . . ? C7 N4 C6 107.83(15) . . ? C7 N4 C8 126.29(14) . . ? C6 N4 C8 125.30(14) . . ? N1 C1 C2 112.13(17) . . ? N1 C1 H1 123.9 . . ? C2 C1 H1 123.9 . . ? C3 C2 C1 105.00(17) . . ? C3 C2 H2 127.5 . . ? C1 C2 H2 127.5 . . ? N2 C3 C2 107.24(17) . . ? N2 C3 H3 126.4 . . ? C2 C3 H3 126.4 . . ? N2 C4 N3 111.19(13) . . ? N2 C4 H4A 109.4 . . ? N3 C4 H4A 109.4 . . ? N2 C4 H4B 109.4 . . ? N3 C4 H4B 109.4 . . ? H4A C4 H4B 108.0 . . ? C6 C5 N3 107.04(16) . . ? C6 C5 H5 126.5 . . ? N3 C5 H5 126.5 . . ? C5 C6 N4 107.69(16) . . ? C5 C6 H6 126.2 . . ? N4 C6 H6 126.2 . . ? N4 C7 N3 109.02(15) . . ? N4 C7 H7 125.5 . . ? N3 C7 H7 125.5 . . ? N4 C8 C10 108.81(15) . . ? N4 C8 C11 105.91(15) . . ? C10 C8 C11 110.70(16) . . ? N4 C8 C9 109.09(14) . . ? C10 C8 C9 110.62(17) . . ? C11 C8 C9 111.56(16) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C8 C11 H11A 109.5 . . ? C8 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C8 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C18 B1 C12 106.81(14) . . ? C18 B1 C24 109.56(14) . . ? C12 B1 C24 112.33(13) . . ? C18 B1 C30 112.38(14) . . ? C12 B1 C30 107.39(14) . . ? C24 B1 C30 108.41(14) . . ? C13 C12 C17 114.99(14) . . ? C13 C12 B1 123.53(15) . . ? C17 C12 B1 121.23(14) . . ? C14 C13 C12 122.57(17) . . ? C14 C13 H13 118.7 . . ? C12 C13 H13 118.7 . . ? C15 C14 C13 120.65(16) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C16 118.67(15) . . ? C14 C15 H15 120.7 . . ? C16 C15 H15 120.7 . . ? C15 C16 C17 119.89(17) . . ? C15 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? C16 C17 C12 123.21(16) . . ? C16 C17 H17 118.4 . . ? C12 C17 H17 118.4 . . ? C23 C18 C19 114.61(16) . . ? C23 C18 B1 122.66(15) . . ? C19 C18 B1 122.69(14) . . ? C20 C19 C18 123.06(15) . . ? C20 C19 H19 118.5 . . ? C18 C19 H19 118.5 . . ? C21 C20 C19 120.25(17) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? C20 C21 C22 118.73(17) . . ? C20 C21 H21 120.6 . . ? C22 C21 H21 120.6 . . ? C21 C22 C23 120.40(16) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C22 C23 C18 122.93(16) . . ? C22 C23 H23 118.5 . . ? C18 C23 H23 118.5 . . ? C25 C24 C29 113.70(16) . . ? C25 C24 B1 122.26(15) . . ? C29 C24 B1 123.98(15) . . ? C26 C25 C24 123.74(17) . . ? C26 C25 H25 118.1 . . ? C24 C25 H25 118.1 . . ? C27 C26 C25 120.38(17) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C26 C27 C28 118.14(17) . . ? C26 C27 H27 120.9 . . ? C28 C27 H27 120.9 . . ? C27 C28 C29 120.78(17) . . ? C27 C28 H28 119.6 . . ? C29 C28 H28 119.6 . . ? C28 C29 C24 123.24(17) . . ? C28 C29 H29 118.4 . . ? C24 C29 H29 118.4 . . ? C31 C30 C34 114.62(16) . . ? C31 C30 B1 120.68(15) . . ? C34 C30 B1 124.49(16) . . ? C32 C31 C30 123.19(17) . . ? C32 C31 H31 118.4 . . ? C30 C31 H31 118.4 . . ? C35 C32 C31 120.07(18) . . ? C35 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C35 C33 C34 120.35(17) . . ? C35 C33 H33 119.8 . . ? C34 C33 H33 119.8 . . ? C33 C34 C30 122.80(17) . . ? C33 C34 H34 118.6 . . ? C30 C34 H34 118.6 . . ? C32 C35 C33 118.94(18) . . ? C32 C35 H35 120.5 . . ? C33 C35 H35 120.5 . . ? 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 C1 N1 N2 C3 -0.21(18) . . . . ? C1 N1 N2 C4 178.94(14) . . . . ? N2 N1 C1 C2 0.44(18) . . . . ? N1 C1 C2 C3 -0.5(2) . . . . ? N1 N2 C3 C2 -0.10(19) . . . . ? C4 N2 C3 C2 -179.17(15) . . . . ? C1 C2 C3 N2 0.36(19) . . . . ? C3 N2 C4 N3 108.80(19) . . . . ? N1 N2 C4 N3 -70.19(19) . . . . ? C7 N3 C4 N2 122.77(18) . . . . ? C5 N3 C4 N2 -60.9(2) . . . . ? C7 N3 C5 C6 0.1(2) . . . . ? C4 N3 C5 C6 -176.78(17) . . . . ? N3 C5 C6 N4 0.3(2) . . . . ? C7 N4 C6 C5 -0.6(2) . . . . ? C8 N4 C6 C5 171.10(17) . . . . ? C6 N4 C7 N3 0.6(2) . . . . ? C8 N4 C7 N3 -170.96(16) . . . . ? C5 N3 C7 N4 -0.4(2) . . . . ? C4 N3 C7 N4 176.52(15) . . . . ? C7 N4 C8 C10 -139.46(18) . . . . ? C6 N4 C8 C10 50.4(2) . . . . ? C7 N4 C8 C11 101.50(19) . . . . ? C6 N4 C8 C11 -68.7(2) . . . . ? C7 N4 C8 C9 -18.7(2) . . . . ? C6 N4 C8 C9 171.15(17) . . . . ? C18 B1 C12 C13 93.34(19) . . . . ? C24 B1 C12 C13 -26.8(2) . . . . ? C30 B1 C12 C13 -145.90(17) . . . . ? C18 B1 C12 C17 -80.6(2) . . . . ? C24 B1 C12 C17 159.26(16) . . . . ? C30 B1 C12 C17 40.2(2) . . . . ? C17 C12 C13 C14 -1.0(3) . . . . ? B1 C12 C13 C14 -175.31(17) . . . . ? C12 C13 C14 C15 1.4(3) . . . . ? C13 C14 C15 C16 -0.2(3) . . . . ? C14 C15 C16 C17 -1.2(3) . . . . ? C15 C16 C17 C12 1.6(3) . . . . ? C13 C12 C17 C16 -0.5(3) . . . . ? B1 C12 C17 C16 173.98(16) . . . . ? C12 B1 C18 C23 159.12(15) . . . . ? C24 B1 C18 C23 -78.98(19) . . . . ? C30 B1 C18 C23 41.6(2) . . . . ? C12 B1 C18 C19 -23.4(2) . . . . ? C24 B1 C18 C19 98.54(18) . . . . ? C30 B1 C18 C19 -140.88(16) . . . . ? C23 C18 C19 C20 -0.8(2) . . . . ? B1 C18 C19 C20 -178.51(16) . . . . ? C18 C19 C20 C21 0.2(3) . . . . ? C19 C20 C21 C22 0.6(3) . . . . ? C20 C21 C22 C23 -0.8(3) . . . . ? C21 C22 C23 C18 0.1(3) . . . . ? C19 C18 C23 C22 0.7(2) . . . . ? B1 C18 C23 C22 178.36(16) . . . . ? C18 B1 C24 C25 31.5(2) . . . . ? C12 B1 C24 C25 150.03(16) . . . . ? C30 B1 C24 C25 -91.46(19) . . . . ? C18 B1 C24 C29 -151.52(16) . . . . ? C12 B1 C24 C29 -33.0(2) . . . . ? C30 B1 C24 C29 85.51(19) . . . . ? C29 C24 C25 C26 1.3(3) . . . . ? B1 C24 C25 C26 178.55(17) . . . . ? C24 C25 C26 C27 -0.4(3) . . . . ? C25 C26 C27 C28 -0.4(3) . . . . ? C26 C27 C28 C29 0.2(3) . . . . ? C27 C28 C29 C24 0.8(3) . . . . ? C25 C24 C29 C28 -1.5(3) . . . . ? B1 C24 C29 C28 -178.72(17) . . . . ? C18 B1 C30 C31 -161.31(14) . . . . ? C12 B1 C30 C31 81.52(18) . . . . ? C24 B1 C30 C31 -40.1(2) . . . . ? C18 B1 C30 C34 24.2(2) . . . . ? C12 B1 C30 C34 -92.99(18) . . . . ? C24 B1 C30 C34 145.42(15) . . . . ? C34 C30 C31 C32 -1.5(2) . . . . ? B1 C30 C31 C32 -176.54(16) . . . . ? C30 C31 C32 C35 0.2(3) . . . . ? C35 C33 C34 C30 -0.9(3) . . . . ? C31 C30 C34 C33 1.9(2) . . . . ? B1 C30 C34 C33 176.67(16) . . . . ? C31 C32 C35 C33 1.0(3) . . . . ? C34 C33 C35 C32 -0.6(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.205 _refine_diff_density_min -0.242 _refine_diff_density_rms 0.046 # Attachment 'mp01001-18a.cif' data_mp01001 _database_code_depnum_ccdc_archive 'CCDC 724362' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H52 N8 Rh, C24 H20 B' _chemical_formula_sum 'C58 H72 B N8 Rh' _chemical_formula_weight 994.96 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' B B 0.0013 0.0007 '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 orthorhombic _symmetry_space_group_name_H-M Pbca _symmetry_space_group_name_Hall -P2ac2ab loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 25.2736(4) _cell_length_b 12.7805(2) _cell_length_c 31.9609(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10323.7(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 182776 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 26.022 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.280 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4208 _exptl_absorpt_coefficient_mu 0.377 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.909 _exptl_absorpt_correction_T_max 0.977 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 74638 _diffrn_reflns_av_R_equivalents 0.0696 _diffrn_reflns_av_sigmaI/netI 0.0405 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 2.60 _diffrn_reflns_theta_max 26.00 _reflns_number_total 10136 _reflns_number_gt 7157 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect, KappaCCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP32 for windows (Farugia)' _computing_publication_material 'Ciftab (Sheldrick, 1997)' _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^)+(0.0316P)^2^+9.1126P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10136 _refine_ls_number_parameters 635 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0700 _refine_ls_R_factor_gt 0.0388 _refine_ls_wR_factor_ref 0.0892 _refine_ls_wR_factor_gt 0.0807 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 0.312115(7) 0.516793(13) 0.251691(6) 0.01732(6) Uani 1 1 d . . . N1 N 0.38479(8) 0.32512(15) 0.23787(6) 0.0202(5) Uani 1 1 d . . . N2 N 0.40015(8) 0.39703(15) 0.29703(6) 0.0193(4) Uani 1 1 d . . . N3 N 0.37937(8) 0.40026(16) 0.36989(6) 0.0210(5) Uani 1 1 d . . . N4 N 0.32770(8) 0.36808(16) 0.37137(6) 0.0219(5) Uani 1 1 d . . . N5 N 0.38823(8) 0.70510(15) 0.26213(6) 0.0206(5) Uani 1 1 d . . . N6 N 0.40032(8) 0.62838(16) 0.20323(6) 0.0196(4) Uani 1 1 d . . . N7 N 0.37765(8) 0.62004(16) 0.13072(6) 0.0210(5) Uani 1 1 d . . . N8 N 0.32646(8) 0.65503(17) 0.12956(6) 0.0229(5) Uani 1 1 d . . . C1 C 0.24927(10) 0.6369(2) 0.25841(8) 0.0233(6) Uani 1 1 d . . . H1 H 0.2671(10) 0.694(2) 0.2684(8) 0.028 Uiso 1 1 d . . . C2 C 0.25449(10) 0.6111(2) 0.21689(8) 0.0229(6) Uani 1 1 d . . . H2 H 0.2767(10) 0.656(2) 0.2003(8) 0.027 Uiso 1 1 d . . . C3 C 0.22065(10) 0.5362(2) 0.19236(8) 0.0260(6) Uani 1 1 d . . . H3A H 0.2405 0.5132 0.1673 0.031 Uiso 1 1 calc R . . H3B H 0.1886 0.5735 0.1827 0.031 Uiso 1 1 calc R . . C4 C 0.20370(10) 0.4389(2) 0.21752(8) 0.0255(6) Uani 1 1 d . . . H4A H 0.1721 0.4562 0.2345 0.031 Uiso 1 1 calc R . . H4B H 0.1938 0.3822 0.1979 0.031 Uiso 1 1 calc R . . C5 C 0.24761(9) 0.40065(19) 0.24613(8) 0.0228(5) Uani 1 1 d . . . H5 H 0.2649(10) 0.343(2) 0.2351(8) 0.027 Uiso 1 1 d . . . C6 C 0.25373(10) 0.4265(2) 0.28769(8) 0.0227(6) Uani 1 1 d . . . H6 H 0.2747(10) 0.384(2) 0.3044(8) 0.027 Uiso 1 1 d . . . C7 C 0.22041(10) 0.5031(2) 0.31213(8) 0.0267(6) Uani 1 1 d . . . H7A H 0.2402 0.5251 0.3374 0.032 Uiso 1 1 calc R . . H7B H 0.1878 0.4674 0.3216 0.032 Uiso 1 1 calc R . . C8 C 0.20506(10) 0.6008(2) 0.28687(8) 0.0270(6) Uani 1 1 d . . . H8A H 0.1733 0.5851 0.2698 0.032 Uiso 1 1 calc R . . H8B H 0.1958 0.6581 0.3064 0.032 Uiso 1 1 calc R . . C9 C 0.36891(9) 0.40582(19) 0.26249(7) 0.0185(5) Uani 1 1 d . . . C10 C 0.42451(10) 0.2670(2) 0.25690(8) 0.0268(6) Uani 1 1 d . . . H10 H 0.4417 0.2071 0.2458 0.032 Uiso 1 1 calc R . . C11 C 0.43383(10) 0.3122(2) 0.29404(8) 0.0273(6) Uani 1 1 d . . . H11 H 0.4588 0.2900 0.3144 0.033 Uiso 1 1 calc R . . C12 C 0.36140(10) 0.2944(2) 0.19791(8) 0.0263(6) Uani 1 1 d . . . H12A H 0.3405 0.2304 0.2017 0.039 Uiso 1 1 calc R . . H12B H 0.3896 0.2815 0.1775 0.039 Uiso 1 1 calc R . . H12C H 0.3384 0.3506 0.1877 0.039 Uiso 1 1 calc R . . C13 C 0.39560(10) 0.46167(18) 0.33466(7) 0.0208(5) Uani 1 1 d . . . H13A H 0.4302 0.4947 0.3407 0.025 Uiso 1 1 calc R . . H13B H 0.3695 0.5180 0.3297 0.025 Uiso 1 1 calc R . . C14 C 0.40930(10) 0.35917(19) 0.40155(8) 0.0217(6) Uani 1 1 d . . . C15 C 0.37529(10) 0.29833(19) 0.42436(8) 0.0248(6) Uani 1 1 d . . . H15 H 0.3837 0.2583 0.4485 0.030 Uiso 1 1 calc R . . C16 C 0.32523(10) 0.3067(2) 0.40494(8) 0.0221(6) Uani 1 1 d . . . C17 C 0.46611(10) 0.3865(2) 0.40798(8) 0.0258(6) Uani 1 1 d . . . H17A H 0.4862 0.3696 0.3826 0.039 Uiso 1 1 calc R . . H17B H 0.4802 0.3464 0.4316 0.039 Uiso 1 1 calc R . . H17C H 0.4692 0.4615 0.4139 0.039 Uiso 1 1 calc R . . C18 C 0.27244(10) 0.2638(2) 0.41926(8) 0.0254(6) Uani 1 1 d . . . C19 C 0.23374(12) 0.2539(3) 0.38274(9) 0.0435(8) Uani 1 1 d . . . H19A H 0.2294 0.3223 0.3693 0.065 Uiso 1 1 calc R . . H19B H 0.1994 0.2296 0.3932 0.065 Uiso 1 1 calc R . . H19C H 0.2476 0.2036 0.3624 0.065 Uiso 1 1 calc R . . C20 C 0.24922(13) 0.3414(3) 0.45081(10) 0.0495(9) Uani 1 1 d . . . H20A H 0.2733 0.3484 0.4747 0.074 Uiso 1 1 calc R . . H20B H 0.2148 0.3158 0.4606 0.074 Uiso 1 1 calc R . . H20C H 0.2447 0.4098 0.4374 0.074 Uiso 1 1 calc R . . C21 C 0.28006(12) 0.1577(2) 0.43984(10) 0.0420(8) Uani 1 1 d . . . H21A H 0.2952 0.1087 0.4195 0.063 Uiso 1 1 calc R . . H21B H 0.2458 0.1312 0.4495 0.063 Uiso 1 1 calc R . . H21C H 0.3041 0.1648 0.4637 0.063 Uiso 1 1 calc R . . C22 C 0.37025(9) 0.62326(18) 0.23868(7) 0.0188(5) Uani 1 1 d . . . C23 C 0.42776(10) 0.7593(2) 0.24165(8) 0.0264(6) Uani 1 1 d . . . H23 H 0.4461 0.8191 0.2518 0.032 Uiso 1 1 calc R . . C24 C 0.43536(10) 0.7114(2) 0.20468(8) 0.0273(6) Uani 1 1 d . . . H24 H 0.4600 0.7309 0.1836 0.033 Uiso 1 1 calc R . . C25 C 0.36678(10) 0.7381(2) 0.30252(8) 0.0249(6) Uani 1 1 d . . . H25A H 0.3448 0.8005 0.2986 0.037 Uiso 1 1 calc R . . H25B H 0.3959 0.7543 0.3217 0.037 Uiso 1 1 calc R . . H25C H 0.3452 0.6816 0.3143 0.037 Uiso 1 1 calc R . . C26 C 0.39371(10) 0.56105(19) 0.16659(7) 0.0206(5) Uani 1 1 d . . . H26A H 0.4276 0.5252 0.1605 0.025 Uiso 1 1 calc R . . H26B H 0.3668 0.5069 0.1727 0.025 Uiso 1 1 calc R . . C27 C 0.40706(10) 0.65548(19) 0.09775(7) 0.0211(5) Uani 1 1 d . . . C28 C 0.37320(10) 0.7154(2) 0.07422(8) 0.0244(6) Uani 1 1 d . . . H28 H 0.3814 0.7515 0.0491 0.029 Uiso 1 1 calc R . . C29 C 0.32373(10) 0.7128(2) 0.09491(7) 0.0228(6) Uani 1 1 d . . . C30 C 0.46320(10) 0.6241(2) 0.09072(8) 0.0268(6) Uani 1 1 d . . . H30A H 0.4842 0.6408 0.1156 0.040 Uiso 1 1 calc R . . H30B H 0.4774 0.6621 0.0666 0.040 Uiso 1 1 calc R . . H30C H 0.4649 0.5486 0.0853 0.040 Uiso 1 1 calc R . . C31 C 0.27123(10) 0.7590(2) 0.08197(8) 0.0293(6) Uani 1 1 d . . . C32 C 0.27917(12) 0.8395(2) 0.04756(9) 0.0389(7) Uani 1 1 d . . . H32A H 0.3011 0.8971 0.0581 0.058 Uiso 1 1 calc R . . H32B H 0.2447 0.8669 0.0387 0.058 Uiso 1 1 calc R . . H32C H 0.2968 0.8066 0.0237 0.058 Uiso 1 1 calc R . . C33 C 0.24517(15) 0.8111(3) 0.11972(9) 0.0679(13) Uani 1 1 d . . . H33A H 0.2402 0.7592 0.1420 0.102 Uiso 1 1 calc R . . H33B H 0.2107 0.8396 0.1115 0.102 Uiso 1 1 calc R . . H33C H 0.2678 0.8678 0.1299 0.102 Uiso 1 1 calc R . . C34 C 0.23528(12) 0.6703(3) 0.06700(11) 0.0533(10) Uani 1 1 d . . . H34A H 0.2525 0.6328 0.0440 0.080 Uiso 1 1 calc R . . H34B H 0.2016 0.6994 0.0573 0.080 Uiso 1 1 calc R . . H34C H 0.2287 0.6217 0.0902 0.080 Uiso 1 1 calc R . . B1 B 0.49772(11) 0.2565(2) 0.09211(9) 0.0194(6) Uani 1 1 d . . . C35 C 0.45643(9) 0.32445(18) 0.06269(7) 0.0185(5) Uani 1 1 d . . . C36 C 0.40644(9) 0.35531(19) 0.07721(8) 0.0225(6) Uani 1 1 d . . . H36 H 0.3946 0.3296 0.1035 0.027 Uiso 1 1 calc R . . C37 C 0.37344(10) 0.4219(2) 0.05477(8) 0.0250(6) Uani 1 1 d . . . H37 H 0.3402 0.4420 0.0661 0.030 Uiso 1 1 calc R . . C38 C 0.38889(10) 0.4590(2) 0.01582(8) 0.0260(6) Uani 1 1 d . . . H38 H 0.3663 0.5036 0.0001 0.031 Uiso 1 1 calc R . . C39 C 0.43798(10) 0.42962(19) 0.00029(8) 0.0251(6) Uani 1 1 d . . . H39 H 0.4492 0.4541 -0.0263 0.030 Uiso 1 1 calc R . . C40 C 0.47082(10) 0.36438(19) 0.02356(7) 0.0210(5) Uani 1 1 d . . . H40 H 0.5044 0.3462 0.0124 0.025 Uiso 1 1 calc R . . C41 C 0.52724(9) 0.34691(19) 0.12044(7) 0.0201(5) Uani 1 1 d . . . C42 C 0.50833(10) 0.3810(2) 0.15955(8) 0.0241(6) Uani 1 1 d . . . H42 H 0.4795 0.3448 0.1719 0.029 Uiso 1 1 calc R . . C43 C 0.53012(11) 0.4656(2) 0.18095(8) 0.0296(6) Uani 1 1 d . . . H43 H 0.5160 0.4859 0.2073 0.035 Uiso 1 1 calc R . . C44 C 0.57213(11) 0.5199(2) 0.16407(9) 0.0335(7) Uani 1 1 d . . . H44 H 0.5873 0.5774 0.1786 0.040 Uiso 1 1 calc R . . C45 C 0.59198(11) 0.4895(2) 0.12547(9) 0.0317(7) Uani 1 1 d . . . H45 H 0.6206 0.5268 0.1133 0.038 Uiso 1 1 calc R . . C46 C 0.57016(10) 0.4045(2) 0.10442(8) 0.0248(6) Uani 1 1 d . . . H46 H 0.5848 0.3846 0.0782 0.030 Uiso 1 1 calc R . . C47 C 0.54005(9) 0.18762(18) 0.06414(7) 0.0183(5) Uani 1 1 d . . . C48 C 0.52644(10) 0.14202(19) 0.02559(8) 0.0224(6) Uani 1 1 d . . . H48 H 0.4927 0.1570 0.0140 0.027 Uiso 1 1 calc R . . C49 C 0.56031(10) 0.07584(19) 0.00373(8) 0.0248(6) Uani 1 1 d . . . H49 H 0.5496 0.0474 -0.0224 0.030 Uiso 1 1 calc R . . C50 C 0.60973(10) 0.0512(2) 0.02004(8) 0.0273(6) Uani 1 1 d . . . H50 H 0.6331 0.0062 0.0053 0.033 Uiso 1 1 calc R . . C51 C 0.62434(10) 0.0935(2) 0.05819(8) 0.0253(6) Uani 1 1 d . . . H51 H 0.6578 0.0767 0.0699 0.030 Uiso 1 1 calc R . . C52 C 0.59022(10) 0.1602(2) 0.07938(8) 0.0236(6) Uani 1 1 d . . . H52 H 0.6014 0.1886 0.1054 0.028 Uiso 1 1 calc R . . C53 C 0.46733(10) 0.16708(19) 0.12030(8) 0.0209(5) Uani 1 1 d . . . C54 C 0.42457(10) 0.1096(2) 0.10395(8) 0.0257(6) Uani 1 1 d . . . H54 H 0.4102 0.1298 0.0777 0.031 Uiso 1 1 calc R . . C55 C 0.40238(11) 0.0244(2) 0.12466(9) 0.0321(7) Uani 1 1 d . . . H55 H 0.3737 -0.0127 0.1124 0.039 Uiso 1 1 calc R . . C56 C 0.42207(12) -0.0061(2) 0.16311(10) 0.0349(7) Uani 1 1 d . . . H56 H 0.4069 -0.0639 0.1774 0.042 Uiso 1 1 calc R . . C57 C 0.46391(11) 0.0481(2) 0.18054(8) 0.0309(7) Uani 1 1 d . . . H57 H 0.4777 0.0275 0.2069 0.037 Uiso 1 1 calc R . . C58 C 0.48591(10) 0.1328(2) 0.15942(8) 0.0246(6) Uani 1 1 d . . . H58 H 0.5147 0.1690 0.1720 0.030 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.01527(10) 0.01405(9) 0.02265(11) 0.00386(9) 0.00011(9) -0.00005(7) N1 0.0207(11) 0.0170(11) 0.0230(11) 0.0008(8) 0.0013(9) 0.0009(8) N2 0.0175(11) 0.0176(11) 0.0228(11) 0.0016(9) 0.0003(8) 0.0024(8) N3 0.0206(11) 0.0189(11) 0.0234(11) 0.0024(9) -0.0010(9) -0.0027(9) N4 0.0184(11) 0.0230(12) 0.0243(11) 0.0008(9) 0.0011(9) -0.0040(9) N5 0.0210(11) 0.0183(11) 0.0224(11) 0.0026(8) -0.0027(9) -0.0020(9) N6 0.0185(11) 0.0192(11) 0.0210(11) 0.0025(9) 0.0003(8) -0.0035(9) N7 0.0198(11) 0.0205(11) 0.0226(11) 0.0024(9) 0.0006(9) 0.0019(9) N8 0.0199(12) 0.0247(12) 0.0241(12) -0.0005(9) -0.0010(9) 0.0027(9) C1 0.0183(13) 0.0161(13) 0.0356(16) 0.0008(11) -0.0037(11) 0.0030(10) C2 0.0178(13) 0.0188(14) 0.0321(15) 0.0092(11) -0.0021(11) 0.0016(11) C3 0.0222(15) 0.0265(15) 0.0292(15) 0.0044(12) -0.0042(11) 0.0015(12) C4 0.0207(14) 0.0230(14) 0.0328(15) 0.0003(12) -0.0009(11) -0.0029(11) C5 0.0180(12) 0.0160(12) 0.0344(15) 0.0013(12) 0.0038(11) -0.0038(10) C6 0.0183(13) 0.0212(14) 0.0287(15) 0.0078(11) 0.0040(11) -0.0021(11) C7 0.0201(15) 0.0304(16) 0.0296(15) 0.0039(12) 0.0055(11) 0.0002(11) C8 0.0235(14) 0.0243(14) 0.0333(16) -0.0009(12) 0.0021(11) 0.0048(11) C9 0.0182(12) 0.0164(12) 0.0208(13) 0.0045(10) 0.0012(10) -0.0043(10) C10 0.0254(14) 0.0249(14) 0.0302(16) 0.0022(12) 0.0029(11) 0.0098(10) C11 0.0246(15) 0.0267(15) 0.0306(15) 0.0032(12) -0.0001(12) 0.0100(12) C12 0.0274(15) 0.0264(15) 0.0250(14) -0.0020(11) 0.0009(11) -0.0013(12) C13 0.0217(13) 0.0158(13) 0.0248(13) 0.0013(10) -0.0011(10) -0.0009(10) C14 0.0256(15) 0.0163(13) 0.0232(13) -0.0001(10) -0.0047(11) 0.0023(11) C15 0.0316(15) 0.0200(13) 0.0227(14) 0.0029(11) -0.0030(11) -0.0023(11) C16 0.0254(15) 0.0201(14) 0.0209(13) -0.0006(10) 0.0013(10) -0.0009(10) C17 0.0254(15) 0.0233(14) 0.0287(15) 0.0022(11) -0.0064(11) -0.0006(11) C18 0.0285(15) 0.0253(14) 0.0224(14) 0.0039(11) 0.0040(11) -0.0028(11) C19 0.0342(17) 0.062(2) 0.0341(17) 0.0113(15) -0.0006(13) -0.0186(16) C20 0.053(2) 0.042(2) 0.054(2) -0.0048(16) 0.0277(17) -0.0046(16) C21 0.0334(18) 0.0347(18) 0.058(2) 0.0182(15) 0.0049(14) -0.0042(14) C22 0.0167(12) 0.0155(12) 0.0241(13) 0.0042(10) -0.0048(10) 0.0022(10) C23 0.0256(14) 0.0238(14) 0.0299(16) 0.0008(11) -0.0021(11) -0.0096(11) C24 0.0233(14) 0.0272(15) 0.0316(15) 0.0029(12) 0.0001(12) -0.0099(12) C25 0.0270(15) 0.0231(14) 0.0245(14) -0.0004(11) -0.0025(11) 0.0008(11) C26 0.0208(13) 0.0184(13) 0.0228(13) 0.0009(11) 0.0004(10) 0.0015(10) C27 0.0229(14) 0.0180(13) 0.0225(13) -0.0001(10) 0.0035(11) -0.0006(11) C28 0.0289(15) 0.0245(14) 0.0197(13) 0.0012(11) 0.0004(11) 0.0004(11) C29 0.0287(15) 0.0221(14) 0.0177(13) -0.0019(10) -0.0007(10) 0.0016(11) C30 0.0256(15) 0.0244(15) 0.0305(15) 0.0014(12) 0.0053(11) 0.0014(11) C31 0.0288(16) 0.0366(16) 0.0224(14) 0.0006(12) -0.0017(11) 0.0086(13) C32 0.0416(18) 0.0390(18) 0.0360(17) 0.0088(14) -0.0055(14) 0.0105(14) C33 0.063(2) 0.114(3) 0.0266(17) 0.0009(19) -0.0012(16) 0.062(2) C34 0.0365(19) 0.062(2) 0.062(2) 0.0198(19) -0.0188(16) -0.0098(17) B1 0.0201(14) 0.0181(14) 0.0201(14) 0.0000(12) -0.0019(12) -0.0009(12) C35 0.0182(13) 0.0131(12) 0.0243(13) 0.0001(10) -0.0027(10) -0.0036(10) C36 0.0211(14) 0.0227(14) 0.0239(14) 0.0028(11) 0.0010(11) -0.0036(11) C37 0.0176(14) 0.0224(14) 0.0350(15) 0.0013(12) -0.0013(11) -0.0001(11) C38 0.0269(15) 0.0214(14) 0.0297(15) 0.0053(11) -0.0094(11) 0.0000(11) C39 0.0336(15) 0.0183(14) 0.0233(14) 0.0030(10) -0.0011(11) -0.0011(12) C40 0.0236(14) 0.0188(13) 0.0205(13) 0.0001(10) 0.0005(10) -0.0001(10) C41 0.0201(13) 0.0164(13) 0.0237(13) 0.0030(10) -0.0053(10) 0.0040(10) C42 0.0221(14) 0.0222(14) 0.0282(14) 0.0007(11) -0.0036(11) 0.0055(11) C43 0.0357(17) 0.0257(16) 0.0273(15) -0.0074(12) -0.0105(12) 0.0126(13) C44 0.0346(17) 0.0204(14) 0.0455(18) -0.0090(13) -0.0185(14) 0.0010(13) C45 0.0257(16) 0.0243(15) 0.0451(18) 0.0015(13) -0.0087(13) -0.0041(12) C46 0.0251(15) 0.0208(13) 0.0285(14) 0.0014(11) -0.0040(11) 0.0007(11) C47 0.0193(13) 0.0142(12) 0.0214(13) 0.0033(10) 0.0020(10) -0.0036(10) C48 0.0238(14) 0.0184(13) 0.0251(14) 0.0007(11) -0.0009(11) -0.0020(10) C49 0.0344(15) 0.0157(13) 0.0242(14) -0.0015(10) -0.0005(11) -0.0020(11) C50 0.0280(15) 0.0219(14) 0.0321(15) -0.0016(12) 0.0104(12) 0.0005(11) C51 0.0187(14) 0.0232(14) 0.0341(15) 0.0009(12) 0.0000(11) -0.0005(11) C52 0.0225(14) 0.0219(14) 0.0264(14) -0.0010(11) -0.0014(11) -0.0045(11) C53 0.0216(14) 0.0174(13) 0.0235(14) -0.0010(10) 0.0044(10) 0.0046(10) C54 0.0266(15) 0.0212(14) 0.0294(15) 0.0028(11) 0.0018(11) -0.0007(11) C55 0.0219(15) 0.0252(15) 0.0491(18) 0.0024(14) 0.0079(13) -0.0039(12) C56 0.0327(17) 0.0239(16) 0.0483(19) 0.0138(13) 0.0197(14) 0.0037(12) C57 0.0354(17) 0.0285(16) 0.0289(15) 0.0100(12) 0.0098(12) 0.0117(13) C58 0.0256(15) 0.0213(14) 0.0270(14) -0.0003(11) 0.0035(11) 0.0060(11) _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 C22 2.045(2) . ? Rh1 C9 2.047(2) . ? Rh1 C2 2.194(2) . ? Rh1 C6 2.198(2) . ? Rh1 C5 2.212(2) . ? Rh1 C1 2.219(2) . ? N1 C9 1.358(3) . ? N1 C10 1.389(3) . ? N1 C12 1.461(3) . ? N2 C9 1.362(3) . ? N2 C11 1.382(3) . ? N2 C13 1.464(3) . ? N3 C14 1.368(3) . ? N3 N4 1.370(3) . ? N3 C13 1.432(3) . ? N4 C16 1.331(3) . ? N5 C22 1.365(3) . ? N5 C23 1.381(3) . ? N5 C25 1.462(3) . ? N6 C22 1.366(3) . ? N6 C24 1.383(3) . ? N6 C26 1.463(3) . ? N7 C27 1.366(3) . ? N7 N8 1.370(3) . ? N7 C26 1.431(3) . ? N8 C29 1.332(3) . ? C1 C2 1.374(4) . ? C1 C8 1.513(4) . ? C1 H1 0.91(3) . ? C2 C3 1.504(4) . ? C2 H2 0.96(3) . ? C3 C4 1.542(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.519(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.377(4) . ? C5 H5 0.93(3) . ? C6 C7 1.509(4) . ? C6 H6 0.93(3) . ? C7 C8 1.537(3) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C10 C11 1.341(4) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.369(3) . ? C14 C17 1.492(3) . ? C15 C16 1.413(3) . ? C15 H15 0.9500 . ? C16 C18 1.513(3) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C21 1.520(4) . ? C18 C19 1.528(4) . ? C18 C20 1.531(4) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C23 C24 1.344(4) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.373(3) . ? C27 C30 1.492(3) . ? C28 C29 1.415(3) . ? C28 H28 0.9500 . ? C29 C31 1.510(4) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.520(4) . ? C31 C33 1.527(4) . ? C31 C34 1.530(4) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? B1 C53 1.646(4) . ? B1 C41 1.646(4) . ? B1 C47 1.649(4) . ? B1 C35 1.651(4) . ? C35 C40 1.399(3) . ? C35 C36 1.402(3) . ? C36 C37 1.391(3) . ? C36 H36 0.9500 . ? C37 C38 1.388(4) . ? C37 H37 0.9500 . ? C38 C39 1.388(4) . ? C38 H38 0.9500 . ? C39 C40 1.392(3) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C46 1.407(3) . ? C41 C42 1.407(3) . ? C42 C43 1.393(4) . ? C42 H42 0.9500 . ? C43 C44 1.379(4) . ? C43 H43 0.9500 . ? C44 C45 1.387(4) . ? C44 H44 0.9500 . ? C45 C46 1.392(4) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C52 1.403(3) . ? C47 C48 1.406(3) . ? C48 C49 1.391(3) . ? C48 H48 0.9500 . ? C49 C50 1.390(4) . ? C49 H49 0.9500 . ? C50 C51 1.384(4) . ? C50 H50 0.9500 . ? C51 C52 1.389(3) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C58 1.406(3) . ? C53 C54 1.407(3) . ? C54 C55 1.392(4) . ? C54 H54 0.9500 . ? C55 C56 1.382(4) . ? C55 H55 0.9500 . ? C56 C57 1.381(4) . ? C56 H56 0.9500 . ? C57 C58 1.392(4) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? 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 C22 Rh1 C9 89.51(9) . . ? C22 Rh1 C2 90.47(9) . . ? C9 Rh1 C2 158.72(10) . . ? C22 Rh1 C6 159.68(10) . . ? C9 Rh1 C6 91.08(9) . . ? C2 Rh1 C6 96.21(10) . . ? C22 Rh1 C5 163.66(10) . . ? C9 Rh1 C5 93.75(9) . . ? C2 Rh1 C5 80.72(9) . . ? C6 Rh1 C5 36.40(9) . . ? C22 Rh1 C1 94.23(9) . . ? C9 Rh1 C1 164.72(10) . . ? C2 Rh1 C1 36.27(9) . . ? C6 Rh1 C1 80.31(10) . . ? C5 Rh1 C1 86.81(10) . . ? C9 N1 C10 111.5(2) . . ? C9 N1 C12 126.3(2) . . ? C10 N1 C12 122.1(2) . . ? C9 N2 C11 111.5(2) . . ? C9 N2 C13 125.0(2) . . ? C11 N2 C13 123.2(2) . . ? C14 N3 N4 112.7(2) . . ? C14 N3 C13 129.3(2) . . ? N4 N3 C13 117.69(19) . . ? C16 N4 N3 104.45(19) . . ? C22 N5 C23 111.4(2) . . ? C22 N5 C25 125.6(2) . . ? C23 N5 C25 122.8(2) . . ? C22 N6 C24 111.4(2) . . ? C22 N6 C26 124.9(2) . . ? C24 N6 C26 123.5(2) . . ? C27 N7 N8 112.63(19) . . ? C27 N7 C26 129.7(2) . . ? N8 N7 C26 117.49(19) . . ? C29 N8 N7 104.60(19) . . ? C2 C1 C8 125.4(2) . . ? C2 C1 Rh1 70.86(14) . . ? C8 C1 Rh1 112.10(16) . . ? C2 C1 H1 118.9(17) . . ? C8 C1 H1 113.3(17) . . ? Rh1 C1 H1 103.4(17) . . ? C1 C2 C3 127.0(2) . . ? C1 C2 Rh1 72.88(14) . . ? C3 C2 Rh1 106.98(16) . . ? C1 C2 H2 116.6(16) . . ? C3 C2 H2 115.0(15) . . ? Rh1 C2 H2 102.5(15) . . ? C2 C3 C4 113.5(2) . . ? C2 C3 H3A 108.9 . . ? C4 C3 H3A 108.9 . . ? C2 C3 H3B 108.9 . . ? C4 C3 H3B 108.9 . . ? H3A C3 H3B 107.7 . . ? C5 C4 C3 111.8(2) . . ? C5 C4 H4A 109.3 . . ? C3 C4 H4A 109.3 . . ? C5 C4 H4B 109.3 . . ? C3 C4 H4B 109.3 . . ? H4A C4 H4B 107.9 . . ? C6 C5 C4 125.8(2) . . ? C6 C5 Rh1 71.26(14) . . ? C4 C5 Rh1 111.77(16) . . ? C6 C5 H5 120.3(16) . . ? C4 C5 H5 111.8(16) . . ? Rh1 C5 H5 102.7(16) . . ? C5 C6 C7 126.3(2) . . ? C5 C6 Rh1 72.34(14) . . ? C7 C6 Rh1 107.79(17) . . ? C5 C6 H6 118.6(16) . . ? C7 C6 H6 113.5(16) . . ? Rh1 C6 H6 103.1(16) . . ? C6 C7 C8 113.3(2) . . ? C6 C7 H7A 108.9 . . ? C8 C7 H7A 108.9 . . ? C6 C7 H7B 108.9 . . ? C8 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? C1 C8 C7 112.1(2) . . ? C1 C8 H8A 109.2 . . ? C7 C8 H8A 109.2 . . ? C1 C8 H8B 109.2 . . ? C7 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? N1 C9 N2 103.6(2) . . ? N1 C9 Rh1 129.47(18) . . ? N2 C9 Rh1 126.89(17) . . ? C11 C10 N1 106.5(2) . . ? C11 C10 H10 126.7 . . ? N1 C10 H10 126.7 . . ? C10 C11 N2 106.9(2) . . ? C10 C11 H11 126.5 . . ? N2 C11 H11 126.5 . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N3 C13 N2 111.04(19) . . ? N3 C13 H13A 109.4 . . ? N2 C13 H13A 109.4 . . ? N3 C13 H13B 109.4 . . ? N2 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? N3 C14 C15 105.3(2) . . ? N3 C14 C17 123.0(2) . . ? C15 C14 C17 131.6(2) . . ? C14 C15 C16 106.6(2) . . ? C14 C15 H15 126.7 . . ? C16 C15 H15 126.7 . . ? N4 C16 C15 110.9(2) . . ? N4 C16 C18 119.9(2) . . ? C15 C16 C18 129.0(2) . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 C21 110.0(2) . . ? C16 C18 C19 111.3(2) . . ? C21 C18 C19 109.7(2) . . ? C16 C18 C20 107.6(2) . . ? C21 C18 C20 110.0(2) . . ? C19 C18 C20 108.1(3) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N5 C22 N6 103.5(2) . . ? N5 C22 Rh1 129.61(18) . . ? N6 C22 Rh1 126.88(17) . . ? C24 C23 N5 107.0(2) . . ? C24 C23 H23 126.5 . . ? N5 C23 H23 126.5 . . ? C23 C24 N6 106.7(2) . . ? C23 C24 H24 126.7 . . ? N6 C24 H24 126.7 . . ? N5 C25 H25A 109.5 . . ? N5 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N5 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N7 C26 N6 111.3(2) . . ? N7 C26 H26A 109.4 . . ? N6 C26 H26A 109.4 . . ? N7 C26 H26B 109.4 . . ? N6 C26 H26B 109.4 . . ? H26A C26 H26B 108.0 . . ? N7 C27 C28 105.6(2) . . ? N7 C27 C30 123.0(2) . . ? C28 C27 C30 131.3(2) . . ? C27 C28 C29 106.3(2) . . ? C27 C28 H28 126.8 . . ? C29 C28 H28 126.8 . . ? N8 C29 C28 110.9(2) . . ? N8 C29 C31 119.3(2) . . ? C28 C29 C31 129.7(2) . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 C32 110.3(2) . . ? C29 C31 C33 109.4(2) . . ? C32 C31 C33 109.5(3) . . ? C29 C31 C34 108.5(2) . . ? C32 C31 C34 110.7(2) . . ? C33 C31 C34 108.3(3) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C53 B1 C41 113.4(2) . . ? C53 B1 C47 103.21(19) . . ? C41 B1 C47 112.3(2) . . ? C53 B1 C35 112.5(2) . . ? C41 B1 C35 103.34(19) . . ? C47 B1 C35 112.5(2) . . ? C40 C35 C36 115.3(2) . . ? C40 C35 B1 122.4(2) . . ? C36 C35 B1 121.9(2) . . ? C37 C36 C35 122.8(2) . . ? C37 C36 H36 118.6 . . ? C35 C36 H36 118.6 . . ? C38 C37 C36 120.2(2) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C39 C38 C37 118.7(2) . . ? C39 C38 H38 120.7 . . ? C37 C38 H38 120.7 . . ? C38 C39 C40 120.3(2) . . ? C38 C39 H39 119.9 . . ? C40 C39 H39 119.9 . . ? C39 C40 C35 122.8(2) . . ? C39 C40 H40 118.6 . . ? C35 C40 H40 118.6 . . ? C46 C41 C42 115.0(2) . . ? C46 C41 B1 121.1(2) . . ? C42 C41 B1 123.5(2) . . ? C43 C42 C41 122.8(3) . . ? C43 C42 H42 118.6 . . ? C41 C42 H42 118.6 . . ? C44 C43 C42 120.2(3) . . ? C44 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? C43 C44 C45 119.0(3) . . ? C43 C44 H44 120.5 . . ? C45 C44 H44 120.5 . . ? C44 C45 C46 120.4(3) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C45 C46 C41 122.5(3) . . ? C45 C46 H46 118.7 . . ? C41 C46 H46 118.7 . . ? C52 C47 C48 115.0(2) . . ? C52 C47 B1 122.1(2) . . ? C48 C47 B1 122.5(2) . . ? C49 C48 C47 122.8(2) . . ? C49 C48 H48 118.6 . . ? C47 C48 H48 118.6 . . ? C50 C49 C48 120.1(2) . . ? C50 C49 H49 119.9 . . ? C48 C49 H49 119.9 . . ? C51 C50 C49 118.8(2) . . ? C51 C50 H50 120.6 . . ? C49 C50 H50 120.6 . . ? C50 C51 C52 120.2(2) . . ? C50 C51 H51 119.9 . . ? C52 C51 H51 119.9 . . ? C51 C52 C47 123.0(2) . . ? C51 C52 H52 118.5 . . ? C47 C52 H52 118.5 . . ? C58 C53 C54 115.1(2) . . ? C58 C53 B1 123.2(2) . . ? C54 C53 B1 121.2(2) . . ? C55 C54 C53 122.8(3) . . ? C55 C54 H54 118.6 . . ? C53 C54 H54 118.6 . . ? C56 C55 C54 119.9(3) . . ? C56 C55 H55 120.1 . . ? C54 C55 H55 120.1 . . ? C57 C56 C55 119.5(3) . . ? C57 C56 H56 120.2 . . ? C55 C56 H56 120.2 . . ? C56 C57 C58 120.0(3) . . ? C56 C57 H57 120.0 . . ? C58 C57 H57 120.0 . . ? C57 C58 C53 122.7(3) . . ? C57 C58 H58 118.6 . . ? C53 C58 H58 118.6 . . ? 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 C14 N3 N4 C16 0.8(3) . . . . ? C13 N3 N4 C16 175.1(2) . . . . ? C27 N7 N8 C29 0.6(3) . . . . ? C26 N7 N8 C29 175.6(2) . . . . ? C22 Rh1 C1 C2 85.02(16) . . . . ? C9 Rh1 C1 C2 -171.2(3) . . . . ? C6 Rh1 C1 C2 -114.71(17) . . . . ? C5 Rh1 C1 C2 -78.64(16) . . . . ? C22 Rh1 C1 C8 -153.62(19) . . . . ? C9 Rh1 C1 C8 -49.8(4) . . . . ? C2 Rh1 C1 C8 121.4(3) . . . . ? C6 Rh1 C1 C8 6.65(18) . . . . ? C5 Rh1 C1 C8 42.72(19) . . . . ? C8 C1 C2 C3 -5.3(4) . . . . ? Rh1 C1 C2 C3 98.7(2) . . . . ? C8 C1 C2 Rh1 -104.0(2) . . . . ? C22 Rh1 C2 C1 -96.52(16) . . . . ? C9 Rh1 C2 C1 173.6(2) . . . . ? C6 Rh1 C2 C1 64.26(16) . . . . ? C5 Rh1 C2 C1 97.31(16) . . . . ? C22 Rh1 C2 C3 139.16(18) . . . . ? C9 Rh1 C2 C3 49.3(3) . . . . ? C6 Rh1 C2 C3 -60.07(18) . . . . ? C5 Rh1 C2 C3 -27.02(17) . . . . ? C1 Rh1 C2 C3 -124.3(2) . . . . ? C1 C2 C3 C4 -37.9(4) . . . . ? Rh1 C2 C3 C4 43.1(3) . . . . ? C2 C3 C4 C5 -37.8(3) . . . . ? C3 C4 C5 C6 94.6(3) . . . . ? C3 C4 C5 Rh1 12.6(3) . . . . ? C22 Rh1 C5 C6 -172.1(3) . . . . ? C9 Rh1 C5 C6 86.73(16) . . . . ? C2 Rh1 C5 C6 -113.97(16) . . . . ? C1 Rh1 C5 C6 -77.98(16) . . . . ? C22 Rh1 C5 C4 -50.1(4) . . . . ? C9 Rh1 C5 C4 -151.26(18) . . . . ? C2 Rh1 C5 C4 8.04(18) . . . . ? C6 Rh1 C5 C4 122.0(3) . . . . ? C1 Rh1 C5 C4 44.03(18) . . . . ? C4 C5 C6 C7 -4.3(4) . . . . ? Rh1 C5 C6 C7 99.4(2) . . . . ? C4 C5 C6 Rh1 -103.8(2) . . . . ? C22 Rh1 C6 C5 173.6(2) . . . . ? C9 Rh1 C6 C5 -94.86(16) . . . . ? C2 Rh1 C6 C5 65.11(16) . . . . ? C1 Rh1 C6 C5 97.83(16) . . . . ? C22 Rh1 C6 C7 50.2(4) . . . . ? C9 Rh1 C6 C7 141.73(18) . . . . ? C2 Rh1 C6 C7 -58.30(19) . . . . ? C5 Rh1 C6 C7 -123.4(3) . . . . ? C1 Rh1 C6 C7 -25.58(18) . . . . ? C5 C6 C7 C8 -39.1(4) . . . . ? Rh1 C6 C7 C8 41.7(3) . . . . ? C2 C1 C8 C7 95.3(3) . . . . ? Rh1 C1 C8 C7 13.7(3) . . . . ? C6 C7 C8 C1 -37.4(3) . . . . ? C10 N1 C9 N2 0.6(3) . . . . ? C12 N1 C9 N2 175.6(2) . . . . ? C10 N1 C9 Rh1 -179.63(17) . . . . ? C12 N1 C9 Rh1 -4.6(3) . . . . ? C11 N2 C9 N1 -0.9(3) . . . . ? C13 N2 C9 N1 -175.0(2) . . . . ? C11 N2 C9 Rh1 179.37(17) . . . . ? C13 N2 C9 Rh1 5.2(3) . . . . ? C22 Rh1 C9 N1 -103.5(2) . . . . ? C2 Rh1 C9 N1 -13.5(4) . . . . ? C6 Rh1 C9 N1 96.8(2) . . . . ? C5 Rh1 C9 N1 60.4(2) . . . . ? C1 Rh1 C9 N1 152.1(3) . . . . ? C22 Rh1 C9 N2 76.1(2) . . . . ? C2 Rh1 C9 N2 166.2(2) . . . . ? C6 Rh1 C9 N2 -83.6(2) . . . . ? C5 Rh1 C9 N2 -119.9(2) . . . . ? C1 Rh1 C9 N2 -28.3(5) . . . . ? C9 N1 C10 C11 -0.2(3) . . . . ? C12 N1 C10 C11 -175.4(2) . . . . ? N1 C10 C11 N2 -0.4(3) . . . . ? C9 N2 C11 C10 0.8(3) . . . . ? C13 N2 C11 C10 175.1(2) . . . . ? C14 N3 C13 N2 99.6(3) . . . . ? N4 N3 C13 N2 -73.6(3) . . . . ? C9 N2 C13 N3 113.9(2) . . . . ? C11 N2 C13 N3 -59.5(3) . . . . ? N4 N3 C14 C15 -0.2(3) . . . . ? C13 N3 C14 C15 -173.7(2) . . . . ? N4 N3 C14 C17 -176.9(2) . . . . ? C13 N3 C14 C17 9.6(4) . . . . ? N3 C14 C15 C16 -0.4(3) . . . . ? C17 C14 C15 C16 175.9(3) . . . . ? N3 N4 C16 C15 -1.0(3) . . . . ? N3 N4 C16 C18 174.3(2) . . . . ? C14 C15 C16 N4 0.9(3) . . . . ? C14 C15 C16 C18 -173.8(2) . . . . ? N4 C16 C18 C21 149.1(2) . . . . ? C15 C16 C18 C21 -36.6(4) . . . . ? N4 C16 C18 C19 27.2(3) . . . . ? C15 C16 C18 C19 -158.5(3) . . . . ? N4 C16 C18 C20 -91.1(3) . . . . ? C15 C16 C18 C20 83.2(3) . . . . ? C23 N5 C22 N6 0.5(3) . . . . ? C25 N5 C22 N6 176.3(2) . . . . ? C23 N5 C22 Rh1 -179.13(17) . . . . ? C25 N5 C22 Rh1 -3.3(3) . . . . ? C24 N6 C22 N5 -0.6(3) . . . . ? C26 N6 C22 N5 -175.5(2) . . . . ? C24 N6 C22 Rh1 179.06(17) . . . . ? C26 N6 C22 Rh1 4.1(3) . . . . ? C9 Rh1 C22 N5 -105.8(2) . . . . ? C2 Rh1 C22 N5 95.4(2) . . . . ? C6 Rh1 C22 N5 -14.1(4) . . . . ? C5 Rh1 C22 N5 152.4(3) . . . . ? C1 Rh1 C22 N5 59.3(2) . . . . ? C9 Rh1 C22 N6 74.6(2) . . . . ? C2 Rh1 C22 N6 -84.1(2) . . . . ? C6 Rh1 C22 N6 166.4(2) . . . . ? C5 Rh1 C22 N6 -27.1(4) . . . . ? C1 Rh1 C22 N6 -120.2(2) . . . . ? C22 N5 C23 C24 -0.2(3) . . . . ? C25 N5 C23 C24 -176.2(2) . . . . ? N5 C23 C24 N6 -0.1(3) . . . . ? C22 N6 C24 C23 0.5(3) . . . . ? C26 N6 C24 C23 175.5(2) . . . . ? C27 N7 C26 N6 100.3(3) . . . . ? N8 N7 C26 N6 -73.8(3) . . . . ? C22 N6 C26 N7 115.1(2) . . . . ? C24 N6 C26 N7 -59.3(3) . . . . ? N8 N7 C27 C28 -0.3(3) . . . . ? C26 N7 C27 C28 -174.6(2) . . . . ? N8 N7 C27 C30 -176.8(2) . . . . ? C26 N7 C27 C30 8.9(4) . . . . ? N7 C27 C28 C29 0.0(3) . . . . ? C30 C27 C28 C29 176.0(3) . . . . ? N7 N8 C29 C28 -0.6(3) . . . . ? N7 N8 C29 C31 176.1(2) . . . . ? C27 C28 C29 N8 0.4(3) . . . . ? C27 C28 C29 C31 -175.8(3) . . . . ? N8 C29 C31 C32 168.0(2) . . . . ? C28 C29 C31 C32 -16.1(4) . . . . ? N8 C29 C31 C33 47.4(4) . . . . ? C28 C29 C31 C33 -136.6(3) . . . . ? N8 C29 C31 C34 -70.5(3) . . . . ? C28 C29 C31 C34 105.4(3) . . . . ? C53 B1 C35 C40 -147.7(2) . . . . ? C41 B1 C35 C40 89.6(3) . . . . ? C47 B1 C35 C40 -31.7(3) . . . . ? C53 B1 C35 C36 39.2(3) . . . . ? C41 B1 C35 C36 -83.5(3) . . . . ? C47 B1 C35 C36 155.2(2) . . . . ? C40 C35 C36 C37 -0.7(4) . . . . ? B1 C35 C36 C37 172.8(2) . . . . ? C35 C36 C37 C38 1.5(4) . . . . ? C36 C37 C38 C39 -1.0(4) . . . . ? C37 C38 C39 C40 -0.1(4) . . . . ? C38 C39 C40 C35 0.9(4) . . . . ? C36 C35 C40 C39 -0.4(4) . . . . ? B1 C35 C40 C39 -174.0(2) . . . . ? C53 B1 C41 C46 155.8(2) . . . . ? C47 B1 C41 C46 39.3(3) . . . . ? C35 B1 C41 C46 -82.1(3) . . . . ? C53 B1 C41 C42 -32.0(3) . . . . ? C47 B1 C41 C42 -148.5(2) . . . . ? C35 B1 C41 C42 90.1(3) . . . . ? C46 C41 C42 C43 0.2(4) . . . . ? B1 C41 C42 C43 -172.4(2) . . . . ? C41 C42 C43 C44 -0.1(4) . . . . ? C42 C43 C44 C45 0.4(4) . . . . ? C43 C44 C45 C46 -0.8(4) . . . . ? C44 C45 C46 C41 0.9(4) . . . . ? C42 C41 C46 C45 -0.6(4) . . . . ? B1 C41 C46 C45 172.2(2) . . . . ? C53 B1 C47 C52 -85.6(3) . . . . ? C41 B1 C47 C52 36.9(3) . . . . ? C35 B1 C47 C52 153.0(2) . . . . ? C53 B1 C47 C48 86.8(3) . . . . ? C41 B1 C47 C48 -150.6(2) . . . . ? C35 B1 C47 C48 -34.6(3) . . . . ? C52 C47 C48 C49 -0.9(3) . . . . ? B1 C47 C48 C49 -173.8(2) . . . . ? C47 C48 C49 C50 0.7(4) . . . . ? C48 C49 C50 C51 0.1(4) . . . . ? C49 C50 C51 C52 -0.8(4) . . . . ? C50 C51 C52 C47 0.6(4) . . . . ? C48 C47 C52 C51 0.2(4) . . . . ? B1 C47 C52 C51 173.2(2) . . . . ? C41 B1 C53 C58 -33.6(3) . . . . ? C47 B1 C53 C58 88.2(3) . . . . ? C35 B1 C53 C58 -150.4(2) . . . . ? C41 B1 C53 C54 155.2(2) . . . . ? C47 B1 C53 C54 -83.1(3) . . . . ? C35 B1 C53 C54 38.3(3) . . . . ? C58 C53 C54 C55 -0.5(4) . . . . ? B1 C53 C54 C55 171.4(2) . . . . ? C53 C54 C55 C56 0.6(4) . . . . ? C54 C55 C56 C57 -0.4(4) . . . . ? C55 C56 C57 C58 0.1(4) . . . . ? C56 C57 C58 C53 0.0(4) . . . . ? C54 C53 C58 C57 0.2(4) . . . . ? B1 C53 C58 C57 -171.6(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.921 _refine_diff_density_min -0.477 _refine_diff_density_rms 0.064