Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'F. Albert Cotton' 'Lee M. Daniels' 'Lin, Chun' 'Carlos A. Murillo' 'Yu, Shu-Yan' _publ_contact_author_name 'Prof F Albert Cotton' _publ_contact_author_address ; Prof F Albert Cotton Department of Chemistry & Laboratory for Molecular Strucutre and Bonding Texas A&M University PO Box 30012 College Station TX 77842-3012 UNITED STATES OF AMERICA ; data_cmpd_1 _database_code_CSD 154477 _audit_creation_method SHELXL _chemical_formula_sum 'C180 H192 N32 O32 Rh8' _chemical_formula_weight 4138.94 _chemical_melting_point ? _chemical_compound_source synthesis loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.2593(4) _cell_length_b 18.608(5) _cell_length_c 20.147(3) _cell_angle_alpha 80.59(2) _cell_angle_beta 75.51(1) _cell_angle_gamma 71.45(1) _cell_volume 4886.3(15) _cell_formula_units_Z 1 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 250 _cell_measurement_theta_min 9.05 _cell_measurement_theta_max 20.8 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method ? _exptl_crystal_F_000 2112 _exptl_absorpt_coefficient_mu 0.732 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.646 _exptl_absorpt_correction_T_max 0.951 _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(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 'Nonius FAST area detector' _diffrn_measurement_method 'Ellipsoid-mask fitting' _diffrn_standards_number 'None (area detector data)' _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30196 _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_av_sigmaI/netI 0.0362 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 25.55 _reflns_number_total 17099 _reflns_number_observed 14764 _reflns_observed_criterion >2sigma(I) _computing_data_collection MADNES _computing_cell_refinement MADNES _computing_data_reduction PROCOR _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 86 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+33.3867P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17013 _refine_ls_number_parameters 1691 _refine_ls_number_restraints 102 _refine_ls_R_factor_all 0.0765 _refine_ls_R_factor_obs 0.0626 _refine_ls_wR_factor_all 0.1608 _refine_ls_wR_factor_obs 0.1412 _refine_ls_goodness_of_fit_all 1.142 _refine_ls_goodness_of_fit_obs 1.110 _refine_ls_restrained_S_all 1.166 _refine_ls_restrained_S_obs 1.109 _refine_ls_shift/esd_max 0.033 _refine_ls_shift/esd_mean 0.001 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Rh1 Rh 0.13407(13) 0.21299(12) -0.26572(10) 0.0257(3) Uani 0.561(5) d P 1 Rh2 Rh 0.22838(10) 0.29917(14) -0.33406(7) 0.0265(4) Uani 0.561(5) d P 1 O1 O 0.0189(17) 0.3098(14) -0.2289(14) 0.028(4) Uani 0.561(5) d PU 1 O2 O 0.1109(18) 0.3869(9) -0.2909(12) 0.038(4) Uani 0.561(5) d P 1 O3 O 0.2057(13) 0.2138(9) -0.1867(8) 0.029(3) Uani 0.561(5) d P 1 O4 O 0.2925(10) 0.2925(6) -0.2507(7) 0.035(3) Uani 0.561(5) d P 1 O9 O -0.2265(14) 0.0749(9) -0.3217(8) 0.079(4) Uani 0.561(5) d P 1 O10 O 0.2294(12) 0.5104(8) -0.6374(7) 0.074(4) Uani 0.561(5) d P 1 O11 O 0.2684(17) -0.1847(8) -0.2628(14) 0.138(9) Uani 0.561(5) d P 1 O12 O 0.6999(10) 0.2308(12) -0.5474(8) 0.133(7) Uani 0.561(5) d P 1 N1 N 0.0671(11) 0.2231(8) -0.3450(8) 0.035(3) Uani 0.561(5) d P 1 N2 N 0.1549(12) 0.3077(9) -0.4105(8) 0.030(3) Uani 0.561(5) d P 1 N3 N 0.2524(8) 0.1255(8) -0.3051(6) 0.030(2) Uani 0.561(5) d P 1 N4 N 0.3409(13) 0.2079(11) -0.3706(9) 0.039(4) Uani 0.561(5) d PU 1 C8 C 0.0899(12) 0.2681(10) -0.4024(9) 0.024(3) Uani 0.561(5) d P 1 H8A H 0.0578(12) 0.2715(10) -0.4387(9) 0.029 Uiso 0.561(5) calc PR 1 C23 C 0.3318(13) 0.1380(8) -0.3479(7) 0.035(3) Uani 0.561(5) d P 1 H23A H 0.3857(13) 0.0959(8) -0.3639(7) 0.042 Uiso 0.561(5) calc PR 1 C1 C -0.0090(11) 0.1866(8) -0.3433(8) 0.032(3) Uani 0.561(5) d P 1 C2 C 0.0009(13) 0.1380(10) -0.3928(8) 0.049(4) Uani 0.561(5) d P 1 H2A H 0.0556(13) 0.1321(10) -0.4309(8) 0.059 Uiso 0.561(5) calc PR 1 C3 C -0.0688(16) 0.0990(11) -0.3859(11) 0.061(4) Uani 0.561(5) d P 1 H3A H -0.0571(16) 0.0628(11) -0.4168(11) 0.073 Uiso 0.561(5) calc PR 1 C4 C -0.1553(13) 0.1114(9) -0.3348(9) 0.056(4) Uani 0.561(5) d P 1 C5 C -0.1654(14) 0.1595(11) -0.2870(10) 0.052(4) Uani 0.561(5) d P 1 H5A H -0.2224(14) 0.1671(11) -0.2505(10) 0.062 Uiso 0.561(5) calc PR 1 C6 C -0.0942(14) 0.1973(9) -0.2908(10) 0.043(4) Uani 0.561(5) d P 1 H6A H -0.1042(14) 0.2303(9) -0.2574(10) 0.051 Uiso 0.561(5) calc PR 1 C7 C -0.2077(22) 0.0187(17) -0.3678(14) 0.156(13) Uani 0.561(5) d P 1 H7A H -0.2619(22) -0.0051(17) -0.3553(14) 0.233 Uiso 0.561(5) calc PR 1 H7B H -0.1438(22) -0.0195(17) -0.3650(14) 0.233 Uiso 0.561(5) calc PR 1 H7C H -0.2047(22) 0.0428(17) -0.4145(14) 0.233 Uiso 0.561(5) calc PR 1 C9 C 0.1662(12) 0.3572(9) -0.4690(10) 0.036(4) Uani 0.561(5) d P 1 C10 C 0.2068(10) 0.3349(7) -0.5353(6) 0.042(3) Uani 0.561(5) d P 1 H10A H 0.2232(10) 0.2833(7) -0.5428(6) 0.051 Uiso 0.561(5) calc PR 1 C11 C 0.2232(11) 0.3879(8) -0.5903(6) 0.052(3) Uani 0.561(5) d P 1 H11A H 0.2480(11) 0.3727(8) -0.6352(6) 0.063 Uiso 0.561(5) calc PR 1 C12 C 0.2033(16) 0.4634(10) -0.5793(8) 0.052(4) Uani 0.561(5) d P 1 C13 C 0.1553(12) 0.4880(8) -0.5146(8) 0.048(3) Uani 0.561(5) d P 1 H13A H 0.1345(12) 0.5401(8) -0.5080(8) 0.058 Uiso 0.561(5) calc PR 1 C14 C 0.1389(11) 0.4354(8) -0.4609(8) 0.043(3) Uani 0.561(5) d P 1 H14A H 0.1082(11) 0.4519(8) -0.4168(8) 0.051 Uiso 0.561(5) calc PR 1 C15 C 0.1932(34) 0.5892(15) -0.6309(16) 0.091(10) Uani 0.561(5) d P 1 H15A H 0.2069(118) 0.6166(15) -0.6758(20) 0.136 Uiso 0.561(5) calc PR 1 H15B H 0.2269(93) 0.6019(20) -0.6002(68) 0.136 Uiso 0.561(5) calc PR 1 H15C H 0.1208(39) 0.6033(22) -0.6123(79) 0.136 Uiso 0.561(5) calc PR 1 C16 C 0.2534(11) 0.0448(8) -0.2879(7) 0.043(3) Uani 0.561(5) d P 1 C17 C 0.3368(12) -0.0095(13) -0.2717(10) 0.064(4) Uani 0.561(5) d P 1 H17A H 0.3927(12) 0.0042(13) -0.2670(10) 0.077 Uiso 0.561(5) calc PR 1 C18 C 0.3374(20) -0.0851(11) -0.2622(14) 0.084(6) Uani 0.561(5) d P 1 H18A H 0.3951(20) -0.1228(11) -0.2518(14) 0.101 Uiso 0.561(5) calc PR 1 C19 C 0.2544(20) -0.1070(12) -0.2676(12) 0.081(6) Uani 0.561(5) d P 1 C20 C 0.1703(17) -0.0516(9) -0.2780(10) 0.069(5) Uani 0.561(5) d P 1 H20A H 0.1113(17) -0.0645(9) -0.2771(10) 0.083 Uiso 0.561(5) calc PR 1 C21 C 0.1693(11) 0.0234(7) -0.2899(7) 0.043(3) Uani 0.561(5) d P 1 H21A H 0.1109(11) 0.0608(7) -0.2996(7) 0.052 Uiso 0.561(5) calc PR 1 C22 C 0.1697(36) -0.2032(26) -0.2458(24) 0.234(21) Uani 0.561(5) d PU 1 H22A H 0.1825(36) -0.2579(26) -0.2430(24) 0.351 Uiso 0.561(5) calc PR 1 H22B H 0.1321(36) -0.1790(26) -0.2815(24) 0.351 Uiso 0.561(5) calc PR 1 H22C H 0.1307(36) -0.1846(26) -0.2020(24) 0.351 Uiso 0.561(5) calc PR 1 C24 C 0.4328(9) 0.2101(8) -0.4160(6) 0.046(3) Uani 0.561(5) d P 1 C25 C 0.4353(14) 0.2461(13) -0.4793(8) 0.087(6) Uani 0.561(5) d P 1 H25A H 0.3745(14) 0.2693(13) -0.4945(8) 0.105 Uiso 0.561(5) calc PR 1 C26 C 0.5260(16) 0.2495(16) -0.5225(10) 0.109(8) Uani 0.561(5) d P 1 H26A H 0.5244(16) 0.2768(16) -0.5660(10) 0.130 Uiso 0.561(5) calc PR 1 C27 C 0.6170(21) 0.2158(15) -0.5056(15) 0.100(10) Uani 0.561(5) d P 1 C28 C 0.6166(12) 0.1784(12) -0.4405(11) 0.092(6) Uani 0.561(5) d P 1 H28A H 0.6775(12) 0.1549(12) -0.4255(11) 0.110 Uiso 0.561(5) calc PR 1 C29 C 0.5239(10) 0.1760(9) -0.3972(8) 0.066(4) Uani 0.561(5) d P 1 H29A H 0.5241(10) 0.1497(9) -0.3532(8) 0.079 Uiso 0.561(5) calc PR 1 C30 C 0.7995(25) 0.2144(21) -0.5242(17) 0.168(13) Uiso 0.561(5) d P 1 H30A H 0.8491(25) 0.2294(21) -0.5618(17) 0.252 Uiso 0.561(5) calc PR 1 H30B H 0.8243(25) 0.1604(21) -0.5107(17) 0.252 Uiso 0.561(5) calc PR 1 H30C H 0.7883(25) 0.2430(21) -0.4854(17) 0.252 Uiso 0.561(5) calc PR 1 N9 N 0.0490(14) 0.1438(11) -0.1880(10) 0.046(4) Uani 0.561(5) d PU 1 C75 C 0.0040(19) 0.1129(10) -0.1491(12) 0.069(5) Uani 0.561(5) d P 1 C76 C -0.0374(23) 0.0663(14) -0.0975(16) 0.119(9) Uani 0.561(5) d PU 1 H76A H -0.1098(30) 0.0798(73) -0.0946(68) 0.179 Uiso 0.561(5) calc PR 1 H76B H -0.0249(133) 0.0727(85) -0.0539(23) 0.179 Uiso 0.561(5) calc PR 1 H76C H -0.0066(105) 0.0137(16) -0.1077(53) 0.179 Uiso 0.561(5) calc PR 1 N10 N 0.3122(9) 0.3829(8) -0.3858(5) 0.041(3) Uani 0.561(5) d P 1 C77 C 0.3503(16) 0.4271(15) -0.4109(13) 0.090(8) Uani 0.561(5) d P 1 C78 C 0.3894(22) 0.4919(19) -0.4478(18) 0.173(16) Uani 0.561(5) d P 1 H78A H 0.4276(194) 0.5046(114) -0.4201(71) 0.260 Uiso 0.561(5) calc PR 1 H78B H 0.3329(24) 0.5358(56) -0.4553(140) 0.260 Uiso 0.561(5) calc PR 1 H78C H 0.4329(184) 0.4773(63) -0.4917(69) 0.260 Uiso 0.561(5) calc PR 1 N5S N 0.6080(17) 0.3740(14) -0.4141(12) 0.110(7) Uani 0.50 d P 1 C9S C 0.5800(17) 0.3422(16) -0.3647(12) 0.080(6) Uani 0.50 d P 1 C10S C 0.5324(16) 0.3097(14) -0.2998(10) 0.092(7) Uani 0.50 d P 1 H10B H 0.5645(83) 0.2553(21) -0.2949(39) 0.139 Uiso 0.50 calc PR 1 H10C H 0.4611(30) 0.3193(82) -0.2988(36) 0.139 Uiso 0.50 calc PR 1 H10D H 0.5397(111) 0.3328(69) -0.2623(11) 0.139 Uiso 0.50 calc PR 1 Rh1' Rh 0.1501(2) 0.2355(2) -0.28337(15) 0.0303(5) Uani 0.439(5) d P 2 Rh2' Rh 0.23369(14) 0.3313(2) -0.34151(10) 0.0311(5) Uani 0.439(5) d P 2 O1' O 0.0371(22) 0.3219(17) -0.2375(19) 0.033(5) Uani 0.439(5) d P 2 O2' O 0.0989(20) 0.4112(11) -0.3035(12) 0.030(4) Uani 0.439(5) d P 2 O3' O 0.2219(16) 0.2287(11) -0.2035(10) 0.031(4) Uani 0.439(5) d PU 2 O4' O 0.2786(14) 0.3289(8) -0.2517(8) 0.040(4) Uani 0.439(5) d P 2 O9' O -0.2162(20) 0.1156(22) -0.3708(16) 0.161(13) Uani 0.439(5) d P 2 O10' O 0.2557(13) 0.5483(13) -0.6403(9) 0.065(5) Uani 0.439(5) d P 2 O11' O 0.3102(16) -0.1590(12) -0.2855(13) 0.097(6) Uani 0.439(5) d P 2 O12' O 0.7361(26) 0.3082(18) -0.4989(23) 0.247(21) Uani 0.439(5) d P 2 N1' N 0.0807(13) 0.2539(12) -0.3656(13) 0.032(4) Uani 0.439(5) d P 2 N2' N 0.1842(14) 0.3298(13) -0.4274(10) 0.037(4) Uani 0.439(5) d P 2 N3' N 0.2729(17) 0.1572(11) -0.3307(11) 0.047(4) Uani 0.439(5) d P 2 N4' N 0.3583(11) 0.2451(10) -0.3715(8) 0.041(4) Uani 0.439(5) d P 2 C8' C 0.1133(19) 0.2969(14) -0.4169(13) 0.037(6) Uani 0.439(5) d P 2 H8'A H 0.0798(19) 0.3062(14) -0.4535(13) 0.044 Uiso 0.439(5) calc PR 2 C23' C 0.3508(22) 0.1791(18) -0.3632(14) 0.039(6) Uani 0.439(5) d PU 2 H23B H 0.4081(22) 0.1412(18) -0.3828(14) 0.047 Uiso 0.439(5) calc PR 2 C1' C 0.0096(16) 0.2172(12) -0.3660(10) 0.042(4) Uani 0.439(5) d P 2 C2' C 0.0180(17) 0.1761(16) -0.4176(14) 0.075(8) Uani 0.439(5) d P 2 H2'A H 0.0760(17) 0.1686(16) -0.4534(14) 0.090 Uiso 0.439(5) calc PR 2 C3' C -0.0623(25) 0.1430(22) -0.4186(17) 0.109(12) Uani 0.439(5) d P 2 H3'A H -0.0577(25) 0.1164(22) -0.4558(17) 0.131 Uiso 0.439(5) calc PR 2 C4' C -0.1406(20) 0.1512(20) -0.3667(15) 0.091(9) Uani 0.439(5) d P 2 C5' C -0.1513(21) 0.1911(16) -0.3116(15) 0.065(7) Uani 0.439(5) d P 2 H5'A H -0.2063(21) 0.1937(16) -0.2739(15) 0.078 Uiso 0.439(5) calc PR 2 C6' C -0.0794(18) 0.2270(15) -0.3133(13) 0.048(5) Uani 0.439(5) d P 2 H6'A H -0.0897(18) 0.2587(15) -0.2786(13) 0.058 Uiso 0.439(5) calc PR 2 C7' C -0.3049(29) 0.1294(26) -0.3225(21) 0.142(14) Uani 0.439(5) d P 2 H7'A H -0.3478(29) 0.1023(26) -0.3313(21) 0.213 Uiso 0.439(5) calc PR 2 H7'B H -0.3394(29) 0.1836(26) -0.3249(21) 0.213 Uiso 0.439(5) calc PR 2 H7'C H -0.2904(29) 0.1123(26) -0.2770(21) 0.213 Uiso 0.439(5) calc PR 2 C9' C 0.1928(14) 0.3845(11) -0.4813(8) 0.029(4) Uani 0.439(5) d P 2 C10' C 0.2923(11) 0.3811(8) -0.5207(6) 0.037(3) Uani 0.439(5) d P 2 H10'B H 0.3472(11) 0.3400(8) -0.5110(6) 0.044 Uiso 0.439(5) calc PR 2 C11' C 0.3100(11) 0.4361(9) -0.5723(7) 0.039(3) Uani 0.439(5) d P 2 H11B H 0.3766(11) 0.4328(9) -0.5965(7) 0.047 Uiso 0.439(5) calc PR 2 C12' C 0.2292(17) 0.4976(14) -0.5894(12) 0.052(5) Uani 0.439(5) d P 2 C13' C 0.1342(15) 0.5003(11) -0.5537(12) 0.056(5) Uani 0.439(5) d P 2 H13B H 0.0791(15) 0.5398(11) -0.5655(12) 0.067 Uiso 0.439(5) calc PR 2 C14' C 0.1164(13) 0.4453(12) -0.4994(12) 0.053(4) Uani 0.439(5) d P 2 H14B H 0.0498(13) 0.4504(12) -0.4745(12) 0.063 Uiso 0.439(5) calc PR 2 C15' C 0.1887(27) 0.6203(16) -0.6442(18) 0.067(7) Uani 0.439(5) d P 2 H15D H 0.2203(50) 0.6531(28) -0.6789(59) 0.100 Uiso 0.439(5) calc PR 2 H15E H 0.1701(91) 0.6408(38) -0.6000(29) 0.100 Uiso 0.439(5) calc PR 2 H15F H 0.1285(58) 0.6177(20) -0.6567(78) 0.100 Uiso 0.439(5) calc PR 2 C16' C 0.2792(12) 0.0779(13) -0.3192(9) 0.036(3) Uani 0.439(5) d P 2 C17' C 0.3636(17) 0.0214(12) -0.3052(16) 0.076(7) Uani 0.439(5) d P 2 H17B H 0.4184(17) 0.0369(12) -0.3013(16) 0.091 Uiso 0.439(5) calc PR 2 C18' C 0.3745(23) -0.0526(20) -0.2969(20) 0.095(9) Uani 0.439(5) d P 2 H18B H 0.4361(23) -0.0870(20) -0.2892(20) 0.114 Uiso 0.439(5) calc PR 2 C19' C 0.2956(22) -0.0796(15) -0.2994(17) 0.076(7) Uani 0.439(5) d P 2 C20' C 0.2094(17) -0.0269(13) -0.3155(12) 0.064(6) Uani 0.439(5) d P 2 H20B H 0.1535(17) -0.0421(13) -0.3178(12) 0.077 Uiso 0.439(5) calc PR 2 C21' C 0.2075(14) 0.0526(10) -0.3289(10) 0.062(5) Uani 0.439(5) d P 2 H21B H 0.1526(14) 0.0878(10) -0.3453(10) 0.075 Uiso 0.439(5) calc PR 2 C22' C 0.2214(14) -0.1957(10) -0.2856(10) 0.108(10) Uani 0.439(5) d PRU 2 H22D H 0.2448(14) -0.2504(10) -0.2753(10) 0.162 Uiso 0.439(5) calc PR 2 H22E H 0.2041(14) -0.1843(10) -0.3305(10) 0.162 Uiso 0.439(5) calc PR 2 H22F H 0.1621(14) -0.1744(10) -0.2509(10) 0.162 Uiso 0.439(5) calc PR 2 C24' C 0.4537(8) 0.2588(8) -0.4037(6) 0.052(5) Uani 0.439(5) d PG 2 C25' C 0.4876(11) 0.3048(10) -0.3730(7) 0.080(7) Uani 0.439(5) d PG 2 C26' C 0.5779(12) 0.3214(11) -0.4040(10) 0.119(13) Uani 0.439(5) d PG 2 C27' C 0.6344(10) 0.2919(12) -0.4657(10) 0.106(10) Uani 0.439(5) d PG 2 C28' C 0.6005(10) 0.2459(12) -0.4963(8) 0.064(8) Uani 0.439(5) d PG 2 C29' C 0.5102(10) 0.2294(9) -0.4653(7) 0.085(7) Uani 0.439(5) d PG 2 C30' C 0.6772(72) 0.2631(56) -0.6239(52) 0.374(48) Uiso 0.439(5) d P 2 N9' N 0.0686(16) 0.1551(12) -0.2169(10) 0.054(5) Uani 0.439(5) d PU 2 C75' C 0.0275(39) 0.1211(28) -0.1825(26) 0.097(19) Uani 0.439(5) d PU 2 C76' C -0.0701(48) 0.0892(35) -0.1316(31) 0.214(29) Uani 0.439(5) d PU 2 H76D H -0.0485(136) 0.0340(36) -0.1255(213) 0.320 Uiso 0.439(5) calc PR 2 H76E H -0.1277(142) 0.1063(246) -0.1535(130) 0.320 Uiso 0.439(5) calc PR 2 H76F H -0.0891(256) 0.1092(233) -0.0870(97) 0.320 Uiso 0.439(5) calc PR 2 N10' N 0.2953(17) 0.4304(13) -0.3858(8) 0.045(4) Uani 0.439(5) d P 2 C77' C 0.3140(18) 0.4829(15) -0.4027(9) 0.061(5) Uani 0.439(5) d P 2 C78' C 0.3350(25) 0.5601(18) -0.4215(15) 0.102(9) Uani 0.439(5) d PU 2 H78D H 0.3904(106) 0.5600(44) -0.4016(90) 0.154 Uiso 0.439(5) calc PR 2 H78E H 0.2749(56) 0.5998(22) -0.4036(93) 0.154 Uiso 0.439(5) calc PR 2 H78F H 0.3531(152) 0.5694(55) -0.4712(15) 0.154 Uiso 0.439(5) calc PR 2 Rh3 Rh 0.45218(3) 0.32180(2) 0.10832(2) 0.02453(10) Uani 1 d . . Rh4 Rh 0.34070(3) 0.24148(2) 0.15979(2) 0.02556(10) Uani 1 d . . O5 O 0.4171(3) 0.3210(2) 0.0138(2) 0.0310(9) Uani 1 d . . O6 O 0.3104(3) 0.2516(3) 0.0633(2) 0.0405(10) Uani 1 d . . O7 O -0.3258(3) 0.5853(2) -0.1325(2) 0.0306(9) Uani 1 d . . O8 O -0.2248(3) 0.6600(2) -0.1825(3) 0.0425(11) Uani 1 d . . O13 O 0.6732(6) 0.5078(4) 0.2648(4) 0.089(2) Uani 1 d . . O14 O 0.2208(10) 0.0744(6) 0.4873(4) 0.078(3) Uani 0.70 d P 1 O14' O 0.3011(29) 0.0576(15) 0.5023(14) 0.109(12) Uani 0.30 d P 2 O15 O 0.9727(4) 0.2153(4) -0.0134(4) 0.089(2) Uani 1 d . . O16 O 0.3928(5) -0.1323(3) 0.1449(3) 0.071(2) Uani 1 d . . N5 N 0.4778(4) 0.3182(3) 0.2033(3) 0.0328(11) Uani 1 d . . N6 N 0.3765(4) 0.2382(3) 0.2522(2) 0.0318(11) Uani 1 d . . N7 N 0.5680(3) 0.2250(3) 0.0885(3) 0.0316(11) Uani 1 d . . N8 N 0.4602(4) 0.1496(3) 0.1331(3) 0.0318(11) Uani 1 d . . C31 C 0.6300(5) 0.3574(4) 0.1886(4) 0.045(2) Uani 1 d . . H31A H 0.6650(5) 0.3197(4) 0.1581(4) 0.054 Uiso 1 calc R . C32 C 0.6811(6) 0.4039(4) 0.2030(4) 0.055(2) Uani 1 d . . H32A H 0.7498(6) 0.3975(4) 0.1824(4) 0.066 Uiso 1 calc R . C33 C 0.6306(7) 0.4583(5) 0.2471(5) 0.064(2) Uani 1 d . . C34 C 0.5305(7) 0.4676(6) 0.2774(5) 0.077(3) Uani 1 d . . H34A H 0.4961(7) 0.5051(6) 0.3082(5) 0.093 Uiso 1 calc R . C35 C 0.4797(7) 0.4212(5) 0.2624(4) 0.063(2) Uani 1 d . . H35A H 0.4109(7) 0.4280(5) 0.2827(4) 0.076 Uiso 1 calc R . C36 C 0.5300(5) 0.3655(4) 0.2180(3) 0.0372(14) Uani 1 d . . C37 C 0.7779(8) 0.4983(6) 0.2353(6) 0.093(4) Uani 1 d . . H37A H 0.8001(17) 0.5348(32) 0.2520(33) 0.140 Uiso 1 calc R . H37B H 0.7878(12) 0.5065(46) 0.1856(6) 0.140 Uiso 1 calc R . H37C H 0.8170(11) 0.4471(16) 0.2484(35) 0.140 Uiso 1 calc R . C38 C 0.4363(5) 0.2788(3) 0.2554(3) 0.0351(14) Uani 1 d . . H38A H 0.4498(5) 0.2792(3) 0.2986(3) 0.042 Uiso 1 calc R . C39 C 0.3432(5) 0.1957(4) 0.3129(3) 0.041(2) Uani 1 d . . C40 C 0.2326(9) 0.2053(7) 0.3319(6) 0.042(3) Uani 0.573(8) d P 1 H40A H 0.1888(9) 0.2385(7) 0.3048(6) 0.051 Uiso 0.573(8) calc PR 1 C41 C 0.1965(11) 0.1643(8) 0.3901(7) 0.054(4) Uani 0.573(8) d P 1 H41A H 0.1267(11) 0.1696(8) 0.4030(7) 0.065 Uiso 0.573(8) calc PR 1 C42 C 0.2603(12) 0.1153(9) 0.4304(6) 0.042(3) Uani 0.573(8) d P 1 C43 C 0.3645(12) 0.1115(9) 0.4119(7) 0.056(4) Uani 0.573(8) d P 1 H43A H 0.4095(12) 0.0809(9) 0.4393(7) 0.067 Uiso 0.573(8) calc PR 1 C44 C 0.3989(11) 0.1538(8) 0.3526(6) 0.051(3) Uani 0.573(8) d P 1 H44A H 0.4680(11) 0.1510(8) 0.3413(6) 0.061 Uiso 0.573(8) calc PR 1 C45 C 0.2823(23) 0.0232(17) 0.5251(9) 0.124(12) Uani 0.573(8) d P 1 H45A H 0.2435(41) -0.0056(87) 0.5591(76) 0.186 Uiso 0.573(8) calc PR 1 H45B H 0.3119(130) 0.0496(19) 0.5482(89) 0.186 Uiso 0.573(8) calc PR 1 H45C H 0.3357(99) -0.0113(79) 0.4951(19) 0.186 Uiso 0.573(8) calc PR 1 C40' C 0.3232(12) 0.2208(9) 0.3781(8) 0.041(4) Uani 0.427(8) d P 2 H40B H 0.3248(12) 0.2704(9) 0.3807(8) 0.049 Uiso 0.427(8) calc PR 2 C41' C 0.3012(16) 0.1773(12) 0.4389(9) 0.064(6) Uani 0.427(8) d P 2 H41B H 0.2786(16) 0.1985(12) 0.4814(9) 0.076 Uiso 0.427(8) calc PR 2 C42' C 0.3128(23) 0.1075(14) 0.4351(13) 0.056(6) Uani 0.427(8) d PU 2 C43' C 0.3334(18) 0.0724(12) 0.3744(11) 0.073(6) Uani 0.427(8) d PU 2 H43B H 0.3344(18) 0.0215(12) 0.3750(11) 0.088 Uiso 0.427(8) calc PR 2 C44' C 0.3523(13) 0.1174(10) 0.3133(9) 0.050(4) Uani 0.427(8) d PU 2 H44B H 0.3715(13) 0.0955(10) 0.2713(9) 0.060 Uiso 0.427(8) calc PR 2 C45' C 0.3692(55) -0.0160(39) 0.5019(36) 0.266(38) Uani 0.427(8) d PU 2 H45D H 0.3561(55) -0.0436(39) 0.5467(36) 0.398 Uiso 0.427(8) calc PR 2 H45E H 0.4380(55) -0.0127(39) 0.4912(36) 0.398 Uiso 0.427(8) calc PR 2 H45F H 0.3606(55) -0.0426(39) 0.4672(36) 0.398 Uiso 0.427(8) calc PR 2 C46 C 0.6704(4) 0.2229(3) 0.0622(4) 0.0383(15) Uani 1 d . . C47 C 0.6968(5) 0.2645(4) 0.0017(4) 0.045(2) Uani 1 d . . H47A H 0.6463(5) 0.2938(4) -0.0221(4) 0.054 Uiso 1 calc R . C48 C 0.7969(5) 0.2642(4) -0.0253(5) 0.056(2) Uani 1 d . . H48A H 0.8133(5) 0.2937(4) -0.0666(5) 0.067 Uiso 1 calc R . C49 C 0.8715(6) 0.2209(5) 0.0083(5) 0.064(2) Uani 1 d . . C50 C 0.8462(6) 0.1768(5) 0.0684(5) 0.069(3) Uani 1 d . . H50A H 0.8975(6) 0.1457(5) 0.0908(5) 0.083 Uiso 1 calc R . C51 C 0.7467(5) 0.1778(4) 0.0962(5) 0.055(2) Uani 1 d . . H51A H 0.7304(5) 0.1483(4) 0.1375(5) 0.066 Uiso 1 calc R . C52 C 0.9994(7) 0.2655(6) -0.0720(5) 0.080(3) Uani 1 d . . H52A H 1.0725(7) 0.2541(28) -0.0851(24) 0.120 Uiso 1 calc R . H52B H 0.9702(46) 0.3177(6) -0.0605(13) 0.120 Uiso 1 calc R . H52C H 0.9736(48) 0.2586(30) -0.1100(13) 0.120 Uiso 1 calc R . C53 C 0.5472(4) 0.1585(3) 0.1031(3) 0.0320(13) Uani 1 d . . H53A H 0.6003(4) 0.1146(3) 0.0905(3) 0.038 Uiso 1 calc R . C54 C 0.4463(4) 0.0765(3) 0.1343(3) 0.0321(13) Uani 1 d . . C57 C 0.4112(5) -0.0631(4) 0.1373(4) 0.047(2) Uani 1 d . . C55 C 0.4301(12) 0.0323(7) 0.1966(7) 0.038(3) Uani 0.55(2) d P 1 H55A H 0.4325(12) 0.0479(7) 0.2381(7) 0.045 Uiso 0.55(2) calc PR 1 C56 C 0.4102(12) -0.0358(8) 0.1952(8) 0.044(3) Uani 0.55(2) d P 1 H56A H 0.3951(12) -0.0644(8) 0.2373(8) 0.053 Uiso 0.55(2) calc PR 1 C58 C 0.4319(14) -0.0189(9) 0.0741(8) 0.055(4) Uani 0.55(2) d P 1 H58A H 0.4317(14) -0.0349(9) 0.0323(8) 0.065 Uiso 0.55(2) calc PR 1 C59 C 0.4529(11) 0.0500(7) 0.0758(7) 0.043(4) Uani 0.55(2) d P 1 H59A H 0.4722(11) 0.0778(7) 0.0340(7) 0.051 Uiso 0.55(2) calc PR 1 C60 C 0.3542(49) -0.1526(25) 0.0986(36) 0.160(29) Uani 0.55(2) d P 1 H60A H 0.3234(238) -0.1927(137) 0.1200(66) 0.240 Uiso 0.55(2) calc PR 1 H60B H 0.4079(62) -0.1710(185) 0.0597(92) 0.240 Uiso 0.55(2) calc PR 1 H60C H 0.3034(187) -0.1089(53) 0.0830(133) 0.240 Uiso 0.55(2) calc PR 1 C55' C 0.4920(16) 0.0148(9) 0.1704(9) 0.041(4) Uani 0.45(2) d P 2 H55B H 0.5379(16) 0.0197(9) 0.1945(9) 0.049 Uiso 0.45(2) calc PR 2 C56' C 0.4777(18) -0.0567(9) 0.1756(9) 0.047(5) Uani 0.45(2) d P 2 H56B H 0.5105(18) -0.0983(9) 0.2031(9) 0.057 Uiso 0.45(2) calc PR 2 C58' C 0.3614(15) -0.0052(9) 0.1007(10) 0.048(5) Uani 0.45(2) d P 2 H58B H 0.3155(15) -0.0113(9) 0.0772(10) 0.057 Uiso 0.45(2) calc PR 2 C59' C 0.3775(13) 0.0658(8) 0.0970(8) 0.035(4) Uani 0.45(2) d P 2 H59B H 0.3434(13) 0.1072(8) 0.0699(8) 0.042 Uiso 0.45(2) calc PR 2 C60' C 0.3716(44) -0.1538(23) 0.0853(36) 0.086(13) Uani 0.45(2) d P 2 H60D H 0.3357(155) -0.1919(95) 0.1000(39) 0.129 Uiso 0.45(2) calc PR 2 H60E H 0.4348(45) -0.1744(123) 0.0535(65) 0.129 Uiso 0.45(2) calc PR 2 H60F H 0.3302(151) -0.1093(33) 0.0627(75) 0.129 Uiso 0.45(2) calc PR 2 C61 C 0.0338(4) 0.3805(4) -0.2535(3) 0.040(2) Uani 1 d . . C62 C -0.2433(4) 0.5961(3) -0.1651(3) 0.0302(12) Uani 1 d . . C63 C -0.0575(7) 0.4917(6) -0.1654(6) 0.087(4) Uani 1 d . . H63A H -0.0621(7) 0.4645(6) -0.1193(6) 0.105 Uiso 1 calc R . H63B H -0.0108(7) 0.5228(6) -0.1751(6) 0.105 Uiso 1 calc R . C64 C -0.0931(8) 0.5226(6) -0.2618(5) 0.097(4) Uani 1 d . . H64A H -0.1281(8) 0.5220(6) -0.2977(5) 0.117 Uiso 1 calc R . H64B H -0.0479(8) 0.5550(6) -0.2758(5) 0.117 Uiso 1 calc R . C65 C -0.1600(6) 0.4489(5) -0.1929(6) 0.078(3) Uani 1 d . . H65A H -0.1720(6) 0.4186(5) -0.1487(6) 0.094 Uiso 1 calc R . H65B H -0.1990(6) 0.4441(5) -0.2248(6) 0.094 Uiso 1 calc R . C66 C -0.0515(4) 0.4461(4) -0.2236(3) 0.0356(14) Uani 1 d . . C67 C -0.1573(4) 0.5283(3) -0.1888(3) 0.0334(13) Uani 1 d . . C68 C 0.2631(5) 0.2658(5) -0.1990(3) 0.048(2) Uani 1 d . . C69 C 0.3556(4) 0.2854(3) 0.0128(3) 0.0283(12) Uani 1 d . . C70 C 0.3876(5) 0.2962(5) -0.1293(3) 0.050(2) Uani 1 d . . H70A H 0.4542(5) 0.2598(5) -0.1437(3) 0.060 Uiso 1 calc R . H70B H 0.3863(5) 0.3491(5) -0.1451(3) 0.060 Uiso 1 calc R . C71 C 0.3173(6) 0.2111(4) -0.0760(4) 0.050(2) Uani 1 d . . H71A H 0.3788(6) 0.1686(4) -0.0868(4) 0.060 Uiso 1 calc R . H71B H 0.2595(6) 0.1946(4) -0.0483(4) 0.060 Uiso 1 calc R . C72 C 0.2323(5) 0.3269(4) -0.0788(3) 0.048(2) Uani 1 d . . H72A H 0.2232(5) 0.3813(4) -0.0922(3) 0.058 Uiso 1 calc R . H72B H 0.1705(5) 0.3158(4) -0.0512(3) 0.058 Uiso 1 calc R . C73 C 0.2950(5) 0.2728(4) -0.1353(3) 0.0385(14) Uani 1 d . . C74 C 0.3315(5) 0.2819(4) -0.0548(3) 0.0344(13) Uani 1 d . . N11 N 0.5396(4) 0.4063(3) 0.0571(3) 0.0315(11) Uani 1 d . . C79 C 0.5960(5) 0.4405(4) 0.0387(4) 0.0406(15) Uani 1 d . . C80 C 0.6720(6) 0.4813(5) 0.0160(5) 0.060(2) Uani 1 d . . H80A H 0.6463(18) 0.5303(15) 0.0348(25) 0.090 Uiso 1 calc R . H80B H 0.6873(33) 0.4889(29) -0.0339(5) 0.090 Uiso 1 calc R . H80C H 0.7331(16) 0.4518(16) 0.0319(26) 0.090 Uiso 1 calc R . N12 N 0.2270(4) 0.1754(3) 0.1929(3) 0.0500(15) Uani 1 d . . C81 C 0.1817(8) 0.1364(6) 0.1957(6) 0.085(3) Uani 1 d . . C82 C 0.1237(14) 0.0820(11) 0.1980(11) 0.207(10) Uani 1 d . . H82A H 0.0576(57) 0.1097(15) 0.1884(100) 0.310 Uiso 1 calc R . H82B H 0.1156(129) 0.0546(81) 0.2434(33) 0.310 Uiso 1 calc R . H82C H 0.1600(73) 0.0462(69) 0.1637(70) 0.310 Uiso 1 calc R . N1S N -0.1625(14) 0.9599(11) -0.0188(9) 0.183(7) Uani 1 d . . C1S C -0.2005(11) 0.9571(8) 0.0374(9) 0.105(4) Uani 1 d . . C2S C -0.2483(5) 0.9501(6) 0.1067(3) 0.115(4) Uani 1 d . . H2S1 H -0.2216(11) 0.9747(4) 0.1335(4) 0.173 Uiso 1 calc R . H2S2 H -0.2360(8) 0.8966(6) 0.1232(3) 0.173 Uiso 1 calc R . H2S3 H -0.3205(6) 0.9740(12) 0.1117(4) 0.173 Uiso 1 calc R . N2S N 0.3123(5) 0.6830(4) 0.1957(3) 0.149(5) Uani 1 d RU . C3S C 0.3661(5) 0.6352(4) 0.1671(3) 0.088(3) Uani 1 d R . C4S C 0.4368(5) 0.5728(3) 0.1306(3) 0.087(3) Uani 1 d R . H4S1 H 0.4825(5) 0.5415(3) 0.1596(3) 0.130 Uiso 1 d R . H4S2 H 0.4754(5) 0.5925(3) 0.0889(3) 0.130 Uiso 1 d R . H4S3 H 0.4003(5) 0.5425(3) 0.1189(3) 0.130 Uiso 1 d R . N3S N -0.0849(10) 0.4156(10) 0.0595(8) 0.173(7) Uani 1 d . . C5S C -0.0268(9) 0.3691(10) 0.0814(7) 0.110(5) Uani 1 d . . C6S C 0.0464(10) 0.3057(10) 0.1095(7) 0.134(6) Uani 1 d . . H6S1 H 0.0215(41) 0.2967(44) 0.1586(13) 0.201 Uiso 1 calc R . H6S2 H 0.1101(28) 0.3174(28) 0.1014(54) 0.201 Uiso 1 calc R . H6S3 H 0.0565(67) 0.2605(18) 0.0873(43) 0.201 Uiso 1 calc R . N4S N 0.0359(17) 0.7085(13) -0.3125(12) 0.116(7) Uiso 0.50 d P . C7S C 0.0488(20) 0.6643(16) -0.3551(14) 0.106(8) Uiso 0.50 d P . C8S C 0.0543(26) 0.6111(20) -0.4038(18) 0.156(13) Uiso 0.50 d P . H8SA H 0.0953(174) 0.6228(102) -0.4481(44) 0.234 Uiso 0.50 calc PR . H8SB H -0.0134(32) 0.6163(113) -0.4091(110) 0.234 Uiso 0.50 calc PR . H8SC H 0.0846(193) 0.5594(23) -0.3862(71) 0.234 Uiso 0.50 calc PR . 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 0.0282(6) 0.0214(8) 0.0292(7) -0.0055(5) -0.0084(5) -0.0063(5) Rh2 0.0266(5) 0.0281(9) 0.0257(5) -0.0050(5) -0.0064(4) -0.0075(5) O1 0.023(7) 0.029(8) 0.032(6) -0.006(5) 0.002(5) -0.011(5) O2 0.035(6) 0.026(9) 0.052(9) -0.007(6) -0.012(5) -0.005(7) O3 0.043(7) 0.025(6) 0.025(7) 0.002(5) -0.008(5) -0.018(4) O4 0.045(6) 0.041(6) 0.030(5) 0.013(6) -0.016(4) -0.029(6) O9 0.095(10) 0.085(9) 0.082(9) -0.008(7) -0.019(8) -0.059(8) O10 0.128(12) 0.055(8) 0.040(7) 0.010(6) -0.017(7) -0.036(8) O11 0.146(17) 0.033(8) 0.272(27) 0.020(11) -0.120(18) -0.034(9) O12 0.062(8) 0.224(20) 0.082(10) -0.011(11) 0.028(7) -0.034(10) N1 0.034(7) 0.035(8) 0.033(9) 0.001(6) -0.016(6) -0.003(6) N2 0.018(8) 0.045(9) 0.028(7) 0.008(5) 0.003(6) -0.019(6) N3 0.033(6) 0.011(6) 0.046(7) -0.017(5) -0.017(5) 0.008(5) N4 0.036(6) 0.042(9) 0.037(6) -0.011(7) -0.004(5) -0.008(7) C8 0.027(7) 0.036(9) 0.016(8) -0.008(7) -0.009(7) -0.014(6) C23 0.036(7) 0.032(8) 0.026(6) -0.012(6) -0.008(6) 0.010(7) C1 0.034(7) 0.035(8) 0.039(8) 0.000(6) -0.016(6) -0.020(6) C2 0.054(9) 0.062(10) 0.044(9) -0.025(7) -0.007(7) -0.027(8) C3 0.071(11) 0.061(11) 0.070(12) -0.023(9) -0.021(9) -0.033(9) C4 0.056(9) 0.056(9) 0.063(10) -0.006(7) -0.002(8) -0.034(8) C5 0.051(9) 0.062(12) 0.052(10) -0.010(8) -0.002(8) -0.034(8) C6 0.047(10) 0.031(9) 0.055(11) -0.012(7) -0.010(8) -0.016(7) C7 0.183(27) 0.190(28) 0.158(24) -0.082(21) 0.019(20) -0.151(25) C9 0.055(9) 0.024(8) 0.044(10) 0.003(7) -0.027(7) -0.021(6) C10 0.063(8) 0.038(6) 0.028(6) -0.003(5) -0.018(5) -0.012(6) C11 0.075(9) 0.051(8) 0.034(7) -0.007(6) -0.016(6) -0.017(7) C12 0.078(12) 0.044(10) 0.030(8) 0.015(7) -0.023(8) -0.012(9) C13 0.075(10) 0.035(7) 0.037(8) -0.001(6) -0.022(7) -0.013(7) C14 0.050(8) 0.040(8) 0.042(7) -0.008(6) -0.021(7) -0.007(6) C15 0.181(31) 0.054(21) 0.058(14) 0.009(13) -0.024(17) -0.070(22) C16 0.056(8) 0.034(8) 0.037(7) -0.005(6) -0.019(7) -0.005(6) C17 0.042(9) 0.050(11) 0.086(13) -0.002(10) -0.017(8) 0.006(8) C18 0.081(15) 0.040(11) 0.123(20) 0.002(11) -0.047(15) 0.009(9) C19 0.116(18) 0.040(11) 0.094(15) -0.001(10) -0.049(14) -0.014(12) C20 0.114(15) 0.042(9) 0.073(12) 0.019(8) -0.065(11) -0.030(9) C21 0.061(8) 0.026(6) 0.050(8) -0.008(6) -0.032(7) -0.004(6) C22 0.253(28) 0.218(27) 0.241(28) -0.021(18) -0.080(19) -0.060(19) C24 0.038(7) 0.054(8) 0.040(7) -0.013(6) -0.003(5) -0.004(6) C25 0.057(10) 0.161(20) 0.036(8) -0.004(10) 0.000(7) -0.031(11) C26 0.082(14) 0.189(26) 0.048(10) 0.006(13) 0.008(10) -0.055(16) C27 0.078(16) 0.083(17) 0.086(16) -0.015(13) 0.032(12) 0.017(12) C28 0.036(8) 0.103(15) 0.113(16) -0.015(12) 0.007(9) -0.004(9) C29 0.043(7) 0.066(10) 0.070(10) 0.011(8) -0.002(7) -0.007(7) N9 0.049(7) 0.044(7) 0.048(8) -0.009(7) -0.013(6) -0.015(6) C75 0.112(16) 0.039(9) 0.076(14) -0.020(9) -0.011(12) -0.047(10) C76 0.161(17) 0.072(12) 0.166(18) -0.011(11) -0.043(14) -0.083(12) N10 0.056(7) 0.042(7) 0.025(5) 0.012(5) -0.013(5) -0.020(6) C77 0.052(11) 0.079(17) 0.111(18) 0.053(14) -0.020(11) -0.010(11) C78 0.114(22) 0.163(30) 0.212(35) 0.097(27) -0.025(22) -0.062(21) N5S 0.117(17) 0.129(19) 0.099(16) -0.034(14) 0.004(13) -0.065(15) C9S 0.075(13) 0.117(19) 0.074(14) -0.010(13) -0.024(11) -0.057(13) C10S 0.089(15) 0.138(21) 0.073(13) -0.018(13) 0.000(11) -0.073(15) Rh1' 0.0338(8) 0.0247(11) 0.0346(11) -0.0106(8) -0.0055(7) -0.0088(7) Rh2' 0.0351(7) 0.0357(13) 0.0268(7) -0.0085(8) -0.0043(5) -0.0153(8) O1' 0.025(11) 0.020(9) 0.049(11) -0.010(7) 0.007(8) -0.009(7) O2' 0.030(9) 0.029(11) 0.029(9) -0.016(8) 0.006(7) -0.009(9) O3' 0.036(7) 0.024(7) 0.033(8) 0.006(5) -0.013(6) -0.009(5) O4' 0.056(9) 0.052(9) 0.022(5) 0.012(8) -0.011(5) -0.033(9) O9' 0.108(18) 0.262(37) 0.167(25) -0.125(26) 0.025(18) -0.117(22) O10' 0.066(10) 0.055(13) 0.058(9) 0.007(9) -0.001(7) -0.012(8) O11' 0.100(15) 0.046(12) 0.155(19) -0.044(12) -0.026(13) -0.017(11) O12' 0.225(33) 0.178(29) 0.443(57) 0.066(32) -0.217(38) -0.138(27) N1' 0.036(8) 0.040(12) 0.023(12) -0.007(10) -0.008(9) -0.011(8) N2' 0.033(10) 0.059(12) 0.020(10) -0.011(8) 0.009(7) -0.023(8) N3' 0.056(13) 0.023(11) 0.062(12) -0.010(8) -0.011(10) -0.009(9) N4' 0.036(8) 0.041(9) 0.047(8) -0.006(7) -0.014(6) -0.006(7) C8' 0.022(11) 0.035(11) 0.060(14) -0.013(9) 0.009(10) -0.026(10) C23' 0.040(9) 0.036(11) 0.037(9) -0.004(8) 0.000(6) -0.011(8) C1' 0.045(11) 0.042(12) 0.044(11) -0.007(9) -0.002(9) -0.023(9) C2' 0.059(12) 0.109(21) 0.085(18) -0.059(16) 0.016(12) -0.061(14) C3' 0.101(22) 0.155(33) 0.103(24) -0.088(23) 0.015(20) -0.072(24) C4' 0.073(16) 0.140(28) 0.096(20) -0.059(19) 0.016(14) -0.083(19) C5' 0.054(13) 0.080(20) 0.073(19) -0.030(14) 0.003(13) -0.035(13) C6' 0.041(11) 0.057(16) 0.061(15) -0.010(11) -0.018(10) -0.026(12) C7' 0.128(30) 0.159(37) 0.186(41) -0.034(30) -0.041(30) -0.091(30) C9' 0.048(10) 0.025(10) 0.019(8) -0.007(7) -0.013(7) -0.011(8) C10' 0.044(8) 0.044(8) 0.016(6) -0.002(6) -0.007(6) -0.006(7) C11' 0.033(7) 0.051(9) 0.032(7) 0.002(6) -0.007(6) -0.012(7) C12' 0.064(13) 0.045(13) 0.031(12) 0.006(10) -0.002(9) -0.004(10) C13' 0.051(11) 0.051(11) 0.048(12) -0.001(9) -0.003(10) 0.001(9) C14' 0.034(9) 0.058(13) 0.062(14) -0.004(10) -0.005(9) -0.011(9) C15' 0.075(15) 0.052(20) 0.078(19) 0.008(14) -0.011(13) -0.034(15) C16' 0.039(9) 0.033(11) 0.037(9) -0.003(9) -0.012(7) -0.009(8) C17' 0.054(13) 0.042(13) 0.123(22) 0.019(13) -0.022(13) -0.012(10) C18' 0.066(17) 0.064(20) 0.153(32) -0.024(21) -0.026(19) -0.007(15) C19' 0.068(16) 0.051(15) 0.105(22) -0.024(14) -0.009(16) -0.011(13) C20' 0.077(14) 0.053(13) 0.072(15) -0.038(12) -0.019(12) -0.013(11) C21' 0.071(13) 0.048(12) 0.062(13) -0.018(10) -0.007(11) -0.008(10) C22' 0.115(17) 0.122(18) 0.106(16) -0.038(14) -0.055(14) -0.022(14) C24' 0.042(9) 0.069(12) 0.033(8) 0.004(8) 0.004(7) -0.012(9) C25' 0.050(11) 0.123(20) 0.078(14) 0.003(13) -0.021(10) -0.041(13) C26' 0.106(23) 0.164(35) 0.129(30) 0.034(26) -0.059(23) -0.094(25) C27' 0.060(15) 0.139(26) 0.121(24) 0.006(20) -0.009(15) -0.049(17) C28' 0.018(10) 0.080(20) 0.085(18) -0.023(14) 0.023(10) -0.019(12) C29' 0.047(12) 0.112(20) 0.079(17) 0.007(14) 0.010(11) -0.025(12) N9' 0.059(9) 0.049(8) 0.052(9) -0.006(7) -0.015(7) -0.010(6) C75' 0.097(20) 0.098(21) 0.101(21) -0.014(10) -0.014(11) -0.037(10) C76' 0.234(34) 0.201(34) 0.224(35) -0.024(19) -0.052(20) -0.084(21) N10' 0.073(13) 0.046(11) 0.031(8) 0.000(9) -0.013(8) -0.037(11) C77' 0.062(13) 0.088(17) 0.035(9) 0.017(10) -0.013(9) -0.031(15) C78' 0.118(17) 0.105(16) 0.104(16) 0.011(13) -0.025(13) -0.068(14) Rh3 0.0264(2) 0.0208(2) 0.0297(2) -0.0001(2) -0.0096(2) -0.0096(2) Rh4 0.0275(2) 0.0223(2) 0.0313(2) -0.0002(2) -0.0103(2) -0.0113(2) O5 0.032(2) 0.034(2) 0.030(2) -0.001(2) -0.011(2) -0.012(2) O6 0.056(3) 0.044(3) 0.039(2) 0.006(2) -0.025(2) -0.032(2) O7 0.030(2) 0.022(2) 0.039(2) -0.001(2) -0.004(2) -0.009(2) O8 0.027(2) 0.025(2) 0.074(3) -0.007(2) -0.006(2) -0.008(2) O13 0.103(5) 0.087(5) 0.121(6) -0.022(4) -0.040(4) -0.066(4) O14 0.133(9) 0.069(7) 0.039(5) 0.003(4) 0.010(6) -0.064(7) O14' 0.156(29) 0.059(15) 0.049(15) 0.022(12) 0.018(18) 0.011(18) O15 0.031(3) 0.083(5) 0.149(7) 0.001(4) -0.016(4) -0.018(3) O16 0.089(4) 0.037(3) 0.099(5) -0.013(3) -0.017(4) -0.035(3) N5 0.039(3) 0.034(3) 0.036(3) 0.001(2) -0.014(2) -0.022(2) N6 0.041(3) 0.032(3) 0.028(3) 0.001(2) -0.009(2) -0.018(2) N7 0.026(2) 0.019(2) 0.052(3) 0.002(2) -0.015(2) -0.008(2) N8 0.034(3) 0.018(2) 0.042(3) -0.001(2) -0.002(2) -0.011(2) C31 0.045(4) 0.039(4) 0.060(4) -0.004(3) -0.021(3) -0.018(3) C32 0.051(4) 0.049(4) 0.082(6) 0.002(4) -0.033(4) -0.028(4) C33 0.084(6) 0.057(5) 0.080(6) 0.001(4) -0.037(5) -0.048(5) C34 0.077(6) 0.079(6) 0.097(7) -0.046(6) -0.011(5) -0.039(5) C35 0.062(5) 0.071(6) 0.074(6) -0.024(4) -0.011(4) -0.038(4) C36 0.048(4) 0.035(3) 0.041(3) -0.002(3) -0.019(3) -0.024(3) C37 0.117(9) 0.106(8) 0.112(8) 0.006(6) -0.055(7) -0.092(8) C38 0.042(3) 0.037(3) 0.036(3) -0.003(3) -0.015(3) -0.019(3) C39 0.054(4) 0.041(4) 0.035(3) -0.008(3) -0.002(3) -0.024(3) C40 0.046(7) 0.048(7) 0.036(6) -0.004(5) -0.004(5) -0.023(6) C41 0.055(8) 0.061(9) 0.048(7) -0.022(6) 0.015(6) -0.031(7) C42 0.051(9) 0.067(9) 0.019(6) -0.007(5) 0.009(6) -0.043(8) C43 0.045(8) 0.078(11) 0.036(7) 0.004(7) -0.006(6) -0.014(8) C44 0.062(8) 0.057(8) 0.037(7) 0.012(6) -0.014(6) -0.027(7) C45 0.205(30) 0.152(23) 0.041(10) 0.068(13) -0.026(14) -0.125(25) C40' 0.043(9) 0.038(8) 0.039(8) -0.014(7) 0.005(7) -0.014(7) C41' 0.085(14) 0.068(13) 0.039(10) -0.017(9) 0.002(9) -0.029(11) C42' 0.067(11) 0.049(9) 0.047(9) -0.009(7) 0.004(8) -0.018(9) C43' 0.098(10) 0.045(8) 0.067(9) -0.002(7) 0.003(8) -0.026(7) C44' 0.061(8) 0.044(7) 0.038(7) -0.007(6) 0.002(6) -0.014(6) C45' 0.281(42) 0.249(42) 0.252(41) -0.007(20) -0.047(21) -0.072(22) C46 0.025(3) 0.028(3) 0.063(4) -0.008(3) -0.012(3) -0.006(2) C47 0.033(3) 0.027(3) 0.070(5) -0.002(3) -0.013(3) -0.003(3) C48 0.036(4) 0.035(4) 0.097(6) 0.001(4) -0.011(4) -0.016(3) C49 0.036(4) 0.049(5) 0.108(7) -0.008(5) -0.011(4) -0.019(3) C50 0.035(4) 0.051(5) 0.120(8) 0.006(5) -0.036(5) -0.001(3) C51 0.041(4) 0.043(4) 0.088(6) 0.013(4) -0.031(4) -0.017(3) C52 0.049(5) 0.100(8) 0.099(7) -0.026(6) 0.008(5) -0.040(5) C53 0.029(3) 0.017(3) 0.050(4) -0.001(2) -0.015(3) -0.003(2) C54 0.035(3) 0.020(3) 0.040(3) -0.002(2) -0.008(3) -0.006(2) C57 0.044(4) 0.032(4) 0.067(5) -0.013(3) -0.010(3) -0.011(3) C55 0.050(9) 0.037(7) 0.029(6) -0.008(5) 0.000(6) -0.021(6) C56 0.042(8) 0.034(7) 0.054(8) 0.008(6) -0.005(7) -0.019(7) C58 0.065(12) 0.060(9) 0.051(9) -0.023(7) -0.016(8) -0.024(8) C59 0.043(9) 0.027(6) 0.060(8) 0.004(5) -0.017(7) -0.012(6) C60 0.249(60) 0.089(26) 0.222(58) -0.042(27) -0.136(50) -0.078(29) C55' 0.053(11) 0.048(9) 0.031(8) -0.009(7) -0.016(8) -0.019(8) C56' 0.067(14) 0.025(8) 0.053(10) 0.002(7) -0.023(10) -0.012(8) C58' 0.040(10) 0.044(9) 0.064(11) -0.018(8) -0.010(9) -0.013(8) C59' 0.038(10) 0.024(7) 0.046(8) 0.001(6) -0.014(7) -0.011(6) C60' 0.101(21) 0.039(17) 0.141(30) 0.000(17) -0.093(22) -0.004(15) C61 0.028(3) 0.053(4) 0.040(3) -0.026(3) -0.005(3) -0.003(3) C62 0.031(3) 0.024(3) 0.039(3) -0.005(2) -0.014(3) -0.006(2) C63 0.056(5) 0.078(6) 0.132(9) -0.069(6) -0.049(6) 0.026(5) C64 0.094(7) 0.087(7) 0.060(6) 0.012(5) 0.010(5) 0.014(6) C65 0.049(5) 0.041(4) 0.131(9) -0.033(5) 0.018(5) -0.009(4) C66 0.029(3) 0.037(3) 0.037(3) -0.012(3) -0.002(3) -0.006(3) C67 0.026(3) 0.029(3) 0.044(3) -0.006(3) -0.007(3) -0.005(2) C68 0.031(3) 0.079(5) 0.036(4) -0.022(3) -0.011(3) -0.008(3) C69 0.038(3) 0.021(3) 0.029(3) 0.004(2) -0.017(2) -0.007(2) C70 0.043(4) 0.078(5) 0.036(4) -0.009(3) -0.012(3) -0.024(4) C71 0.063(5) 0.045(4) 0.049(4) -0.017(3) -0.027(4) -0.008(3) C72 0.043(4) 0.060(5) 0.039(4) -0.012(3) -0.018(3) -0.001(3) C73 0.033(3) 0.052(4) 0.033(3) -0.007(3) -0.011(3) -0.012(3) C74 0.037(3) 0.036(3) 0.036(3) -0.004(3) -0.015(3) -0.012(3) N11 0.034(3) 0.024(2) 0.039(3) -0.001(2) -0.009(2) -0.011(2) C79 0.045(4) 0.028(3) 0.051(4) 0.009(3) -0.019(3) -0.014(3) C80 0.056(5) 0.052(5) 0.080(6) 0.017(4) -0.023(4) -0.031(4) N12 0.043(3) 0.046(3) 0.071(4) -0.002(3) -0.013(3) -0.027(3) C81 0.080(7) 0.089(7) 0.115(9) 0.009(6) -0.034(6) -0.061(6) C82 0.199(18) 0.219(20) 0.290(25) 0.002(18) -0.068(17) -0.183(18) N1S 0.209(17) 0.206(17) 0.146(13) 0.055(13) -0.070(13) -0.089(14) C1S 0.113(10) 0.090(9) 0.131(12) 0.027(9) -0.060(10) -0.046(8) C2S 0.153(13) 0.066(7) 0.126(11) 0.000(7) -0.056(10) -0.014(8) N2S 0.169(10) 0.110(8) 0.157(10) -0.068(7) 0.058(8) -0.068(8) C3S 0.097(8) 0.071(6) 0.094(8) -0.034(6) 0.016(6) -0.036(6) C4S 0.091(7) 0.076(7) 0.092(7) -0.021(6) -0.022(6) -0.015(6) N3S 0.119(10) 0.225(17) 0.184(14) -0.048(12) -0.090(10) -0.003(11) C5S 0.071(7) 0.181(15) 0.089(8) -0.028(9) -0.027(6) -0.035(9) C6S 0.084(8) 0.216(18) 0.100(10) -0.031(10) -0.028(7) -0.026(10) _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 Rh2 2.449(2) . y Rh1 O1 2.11(3) . y Rh2 O2 2.06(2) . y Rh1 O3 2.10(2) . y Rh2 O4 2.075(13) . y Rh1 N1 2.01(2) . y Rh2 N2 2.03(2) . y Rh1 N3 2.032(11) . y Rh2 N4 2.02(2) . y Rh1 N9 2.23(2) . y Rh2 N10 2.231(12) . y O1 C61 1.39(2) . ? O2 C61 1.20(3) . ? O3 C68 1.412(15) . ? O4 C68 1.118(12) . ? O9 C4 1.34(2) . ? O9 C7 1.43(3) . ? O10 C12 1.39(2) . ? O10 C15 1.41(3) . ? O11 C19 1.39(2) . ? O11 C22 1.50(5) . ? O12 C27 1.35(3) . ? O12 C30 1.53(3) . ? N1 C8 1.35(2) . ? N1 C1 1.44(2) . ? N2 C8 1.32(2) . ? N2 C9 1.38(2) . ? N3 C23 1.30(2) . ? N3 C16 1.48(2) . ? N4 C23 1.34(2) . ? N4 C24 1.41(2) . ? C1 C6 1.38(2) . ? C1 C2 1.41(2) . ? C2 C3 1.38(3) . ? C3 C4 1.38(3) . ? C4 C5 1.37(2) . ? C5 C6 1.39(2) . ? C9 C10 1.39(2) . ? C9 C14 1.41(2) . ? C10 C11 1.39(2) . ? C11 C12 1.39(2) . ? C12 C13 1.39(2) . ? C13 C14 1.36(2) . ? C16 C17 1.37(2) . ? C16 C21 1.39(2) . ? C17 C18 1.39(3) . ? C18 C19 1.40(3) . ? C19 C20 1.35(3) . ? C20 C21 1.37(2) . ? C24 C25 1.34(2) . ? C24 C29 1.37(2) . ? C25 C26 1.38(2) . ? C26 C27 1.35(3) . ? C27 C28 1.38(3) . ? C28 C29 1.40(2) . ? N9 C75 1.09(3) . ? C75 C76 1.38(3) . ? N10 C77 1.11(3) . ? C77 C78 1.50(3) . ? N5S C9S 1.12(3) . ? C9S C10S 1.45(3) . ? Rh1' Rh2' 2.437(2) . y Rh1' O1' 2.03(3) . y Rh2' O2' 2.08(2) . y Rh1' O3' 2.08(2) . y Rh2' O4' 2.05(2) . y Rh1' N1' 2.06(2) . y Rh2' N2' 2.03(2) . y Rh1' N3' 2.02(2) . y Rh2' N4' 2.015(15) . y Rh1' N9' 2.25(2) . y Rh2' N10' 2.25(2) . y O1' C61 1.07(3) . ? O2' C61 1.37(3) . ? O3' C68 1.07(2) . ? O4' C68 1.481(14) . ? O9' C7' 1.37(4) . ? O9' C4' 1.46(3) . ? O10' C12' 1.34(3) . ? O10' C15' 1.38(3) . ? O11' C19' 1.41(3) . ? O11' C22' 1.62(3) . ? O12' C27' 1.54(3) . ? N1' C8' 1.28(3) . ? N1' C1' 1.39(3) . ? N2' C8' 1.30(3) . ? N2' C9' 1.37(2) . ? N3' C23' 1.29(4) . ? N3' C16' 1.43(2) . ? N4' C23' 1.25(3) . ? N4' C24' 1.44(2) . ? C1' C2' 1.35(3) . ? C1' C6' 1.42(3) . ? C2' C3' 1.47(3) . ? C3' C4' 1.31(4) . ? C4' C5' 1.39(3) . ? C5' C6' 1.38(3) . ? C9' C14' 1.37(3) . ? C9' C10' 1.43(2) . ? C10' C11' 1.37(2) . ? C11' C12' 1.41(3) . ? C12' C13' 1.35(3) . ? C13' C14' 1.40(3) . ? C16' C21' 1.32(3) . ? C16' C17' 1.38(3) . ? C17' C18' 1.32(4) . ? C18' C19' 1.38(4) . ? C19' C20' 1.38(4) . ? C20' C21' 1.45(3) . ? C24' C25' 1.39 . ? C24' C29' 1.39 . ? C25' C26' 1.39 . ? C26' C27' 1.39 . ? C27' C28' 1.39 . ? C28' C29' 1.39 . ? N9' C75' 1.06(5) . ? C75' C76' 1.72(7) . ? N10' C77' 1.07(3) . ? C77' C78' 1.53(4) . ? Rh3 Rh4 2.4527(7) . y Rh3 O5 2.091(4) . y Rh4 O6 2.061(4) . y Rh3 O7 2.080(4) 2_565 y Rh4 O8 2.066(4) 2_565 y Rh3 N5 2.023(5) . y Rh4 N6 2.037(5) . y Rh3 N7 2.036(5) . y Rh4 N8 2.025(5) . y Rh3 N11 2.272(5) . y Rh4 N12 2.246(6) . y O5 C69 1.261(7) . ? O6 C69 1.252(7) . ? O7 C62 1.255(7) . ? O7 Rh3 2.080(4) 2_565 ? O8 C62 1.274(7) . ? O8 Rh4 2.066(4) 2_565 ? O13 C33 1.383(9) . ? O13 C37 1.427(12) . ? O14 C45 1.35(3) . ? O14 C42 1.369(15) . ? O14' C45' 1.40(7) . ? O14' C42' 1.52(4) . ? O15 C49 1.374(9) . ? O15 C52 1.431(12) . ? O16 C60 1.35(4) . ? O16 C57 1.371(8) . ? O16 C60' 1.45(5) . ? N5 C38 1.306(8) . ? N5 C36 1.424(7) . ? N6 C38 1.324(8) . ? N6 C39 1.407(8) . ? N7 C53 1.332(7) . ? N7 C46 1.414(7) . ? N8 C53 1.286(7) . ? N8 C54 1.431(7) . ? C31 C36 1.370(9) . ? C31 C32 1.398(9) . ? C32 C33 1.358(12) . ? C33 C34 1.372(13) . ? C34 C35 1.398(11) . ? C35 C36 1.378(10) . ? C39 C44 1.264(14) . ? C39 C40' 1.40(2) . ? C39 C44' 1.42(2) . ? C39 C40 1.486(13) . ? C40 C41 1.37(2) . ? C41 C42 1.39(2) . ? C42 C43 1.42(2) . ? C43 C44 1.39(2) . ? C40' C41' 1.38(2) . ? C41' C42' 1.27(3) . ? C42' C43' 1.40(3) . ? C43' C44' 1.39(3) . ? C46 C47 1.369(10) . ? C46 C51 1.399(9) . ? C47 C48 1.394(9) . ? C48 C49 1.369(11) . ? C49 C50 1.384(12) . ? C50 C51 1.385(11) . ? C54 C59 1.323(15) . ? C54 C55' 1.33(2) . ? C54 C55 1.394(14) . ? C54 C59' 1.45(2) . ? C57 C58' 1.31(2) . ? C57 C56 1.34(2) . ? C57 C56' 1.40(2) . ? C57 C58 1.42(2) . ? C55 C56 1.39(2) . ? C58 C59 1.41(2) . ? C55' C56' 1.39(2) . ? C58' C59' 1.40(2) . ? C61 C66 1.504(8) . ? C62 C67 1.498(8) . ? C63 C67 1.526(9) . ? C63 C66 1.527(10) . ? C64 C66 1.517(11) . ? C64 C67 1.525(11) . ? C65 C66 1.503(10) . ? C65 C67 1.507(10) . ? C66 C67 1.861(8) . ? C68 C73 1.502(8) . ? C69 C74 1.502(8) . ? C70 C74 1.539(9) . ? C70 C73 1.553(9) . ? C71 C73 1.534(10) . ? C71 C74 1.534(9) . ? C72 C74 1.546(8) . ? C72 C73 1.549(9) . ? C73 C74 1.869(8) . ? N11 C79 1.135(8) . ? C79 C80 1.457(9) . ? N12 C81 1.102(10) . ? C81 C82 1.486(14) . ? N1S C1S 1.13(2) . ? C1S C2S 1.40(2) . ? N2S C3S 1.11 . ? C3S C4S 1.44 . ? N3S C5S 1.11(2) . ? C5S C6S 1.45(2) . ? N4S C7S 1.23(3) . ? C7S C8S 1.48(4) . ? 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 O1 Rh1 O3 88.5(9) . . y O1 Rh1 N1 88.6(9) . . y O1 Rh1 N3 175.2(7) . . y O1 Rh1 N9 87.0(7) . . y O2 Rh2 N2 89.0(8) . . y O2 Rh2 N4 175.9(8) . . y O2 Rh2 O4 87.4(8) . . y O2 Rh2 N10 89.2(7) . . y O1 Rh1 N1 174.0(6) . . y O3 Rh1 N3 90.5(5) . . y O3 Rh1 N9 85.2(6) . . y O4 Rh2 N10 86.7(4) . . y O4 Rh2 N2 175.5(6) . . y O4 Rh2 N4 90.8(6) . . y N1 Rh1 N3 91.9(5) . . y N1 Rh1 N9 99.9(7) . . y N2 Rh2 N4 92.6(7) . . y N2 Rh2 N10 95.9(6) . . y N3 Rh1 N9 97.6(6) . . y N4 Rh2 N10 94.5(7) . . y N9 Rh1 Rh2 170.1(5) . . y N10 Rh2 Rh1 173.8(3) . . y N1 Rh1 Rh2 88.4(5) . . ? N3 Rh1 Rh2 87.4(5) . . ? O3 Rh1 Rh2 86.3(3) . . ? O1 Rh1 Rh2 87.8(5) . . ? N4 Rh2 Rh1 89.2(6) . . ? N2 Rh2 Rh1 88.9(5) . . ? O2 Rh2 Rh1 87.1(6) . . ? O4 Rh2 Rh1 88.3(3) . . ? C61 O1 Rh1 117.3(13) . . ? C61 O2 Rh2 125.4(13) . . ? C68 O3 Rh1 115.8(8) . . ? C68 O4 Rh2 121.2(9) . . ? C4 O9 C7 114.1(18) . . ? C12 O10 C15 116.4(17) . . ? C19 O11 C22 111.9(25) . . ? C27 O12 C30 122.6(23) . . ? C8 N1 C1 116.6(14) . . ? C8 N1 Rh1 119.9(11) . . ? C1 N1 Rh1 123.4(10) . . ? C8 N2 C9 118.9(15) . . ? C8 N2 Rh2 119.0(11) . . ? C9 N2 Rh2 121.9(13) . . ? C23 N3 C16 116.2(12) . . ? C23 N3 Rh1 121.1(12) . . ? C16 N3 Rh1 122.7(9) . . ? C23 N4 C24 115.3(16) . . ? C23 N4 Rh2 118.9(13) . . ? C24 N4 Rh2 125.7(14) . . ? N2 C8 N1 123.7(13) . . ? N3 C23 N4 123.5(16) . . ? C6 C1 C2 117.5(14) . . ? C6 C1 N1 120.2(14) . . ? C2 C1 N1 122.4(15) . . ? C3 C2 C1 120.5(16) . . ? C4 C3 C2 121.8(17) . . ? O9 C4 C5 115.3(16) . . ? O9 C4 C3 126.9(17) . . ? C5 C4 C3 117.3(17) . . ? C4 C5 C6 122.2(17) . . ? C1 C6 C5 120.4(17) . . ? N2 C9 C10 124.5(14) . . ? N2 C9 C14 117.9(15) . . ? C10 C9 C14 117.5(16) . . ? C11 C10 C9 120.5(12) . . ? C12 C11 C10 120.0(13) . . ? C11 C12 C13 120.2(16) . . ? C11 C12 O10 115.1(14) . . ? C13 C12 O10 124.6(16) . . ? C14 C13 C12 118.7(14) . . ? C13 C14 C9 122.4(15) . . ? C17 C16 C21 119.3(16) . . ? C17 C16 N3 121.0(16) . . ? C21 C16 N3 119.7(11) . . ? C16 C17 C18 118.7(19) . . ? C17 C18 C19 121.9(19) . . ? C20 C19 O11 126.4(22) . . ? C20 C19 C18 117.8(19) . . ? O11 C19 C18 115.9(19) . . ? C19 C20 C21 121.0(20) . . ? C20 C21 C16 120.9(13) . . ? C25 C24 C29 116.9(14) . . ? C25 C24 N4 121.6(14) . . ? C29 C24 N4 121.4(14) . . ? C24 C25 C26 120.8(18) . . ? C27 C26 C25 123.6(22) . . ? O12 C27 C26 118.9(26) . . ? O12 C27 C28 123.4(28) . . ? C26 C27 C28 116.8(22) . . ? C27 C28 C29 118.9(19) . . ? C24 C29 C28 123.0(16) . . ? C75 N9 Rh1 176.7(16) . . ? N9 C75 C76 170.3(27) . . ? C77 N10 Rh2 177.0(17) . . ? N10 C77 C78 172.7(21) . . ? N5S C9S C10S 172.5(30) . . ? O1' Rh1' O3' 87.1(13) . . y O1' Rh1' N1' 90.1(12) . . y O1' Rh1' N3' 173.5(9) . . y O1' Rh1' N9' 87.5(9) . . y O2' Rh2' O4' 88.6(9) . . y O2' Rh2' N2' 90.7(9) . . y O2' Rh2' N4' 173.8(8) . . y O2' Rh2' N10' 86.7(9) . . y O3' Rh1' N1' 173.8(8) . . y O3' Rh1' N3' 90.1(8) . . y O3' Rh1' N9' 87.9(7) . . y O4' Rh2' N2' 176.7(7) . . y O4' Rh2' N4' 90.0(6) . . y O4' Rh2' N10' 89.5(6) . . y N1' Rh1' N3' 92.1(7) . . y N1' Rh1' N9' 97.5(8) . . y N2' Rh2' N4' 90.3(7) . . y N2' Rh2' N10' 93.6(8) . . y N3' Rh1' N9' 98.3(8) . . y N4' Rh2' N10' 99.4(8) . . y N9' Rh1' Rh2' 172.3(6) . . y N10' Rh2' Rh1' 172.4(5) . . y N3' Rh1' Rh2' 87.1(6) . . ? O1' Rh1' Rh2' 86.9(7) . . ? N1' Rh1' Rh2' 87.8(6) . . ? O3' Rh1' Rh2' 86.4(5) . . ? N4' Rh2' Rh1' 87.6(5) . . ? N2' Rh2' Rh1' 89.0(6) . . ? O4' Rh2' Rh1' 87.7(4) . . ? O2' Rh2' Rh1' 86.2(7) . . ? C61 O1' Rh1' 121.7(21) . . ? C61 O2' Rh2' 113.3(11) . . ? C68 O3' Rh1' 125.9(12) . . ? C68 O4' Rh2' 115.5(9) . . ? C7' O9' C4' 118.2(24) . . ? C12' O10' C15' 117.7(18) . . ? C19' O11' C22' 120.9(21) . . ? C8' N1' C1' 123.7(24) . . ? C8' N1' Rh1' 114.8(16) . . ? C1' N1' Rh1' 121.3(18) . . ? C8' N2' C9' 120.4(20) . . ? C8' N2' Rh2' 114.2(17) . . ? C9' N2' Rh2' 120.0(14) . . ? C23' N3' C16' 120.5(25) . . ? C23' N3' Rh1' 118.1(17) . . ? C16' N3' Rh1' 120.6(17) . . ? C23' N4' C24' 120.0(18) . . ? C23' N4' Rh2' 118.7(17) . . ? C24' N4' Rh2' 121.3(12) . . ? N1' C8' N2' 131.7(26) . . ? N4' C23' N3' 127.0(27) . . ? C2' C1' N1' 122.5(19) . . ? C2' C1' C6' 117.5(22) . . ? N1' C1' C6' 119.8(20) . . ? C1' C2' C3' 120.8(21) . . ? C4' C3' C2' 118.7(23) . . ? C3' C4' C5' 122.5(22) . . ? C3' C4' O9' 115.5(23) . . ? C5' C4' O9' 122.0(23) . . ? C6' C5' C4' 118.6(23) . . ? C5' C6' C1' 121.5(24) . . ? C14' C9' N2' 126.9(19) . . ? C14' C9' C10' 115.7(17) . . ? N2' C9' C10' 117.3(15) . . ? C11' C10' C9' 121.9(14) . . ? C10' C11' C12' 120.5(16) . . ? O10' C12' C13' 126.7(21) . . ? O10' C12' C11' 115.2(19) . . ? C13' C12' C11' 118.1(22) . . ? C12' C13' C14' 121.4(20) . . ? C9' C14' C13' 122.3(18) . . ? C21' C16' C17' 114.3(22) . . ? C21' C16' N3' 121.6(19) . . ? C17' C16' N3' 123.7(18) . . ? C18' C17' C16' 126.0(25) . . ? C17' C18' C19' 120.3(30) . . ? C20' C19' C18' 117.3(27) . . ? C20' C19' O11' 125.4(27) . . ? C18' C19' O11' 117.2(29) . . ? C19' C20' C21' 118.2(22) . . ? C16' C21' C20' 123.2(19) . . ? C25' C24' C29' 120.0 . . ? C25' C24' N4' 118.5(11) . . ? C29' C24' N4' 121.5(11) . . ? C24' C25' C26' 120.0 . . ? C27' C26' C25' 120.0 . . ? C26' C27' C28' 120.0 . . ? C26' C27' O12' 120.1(20) . . ? C28' C27' O12' 119.9(20) . . ? C27' C28' C29' 120.0 . . ? C28' C29' C24' 120.0 . . ? C75' N9' Rh1' 174.9(31) . . ? N9' C75' C76' 162.3(53) . . ? C77' N10' Rh2' 171.3(25) . . ? N10' C77' C78' 175.4(27) . . ? O5 Rh3 O7 90.8(2) 2_565 . y O5 Rh3 N5 175.5(2) . . y O5 Rh3 N7 89.1(2) . . y O5 Rh3 N11 88.7(2) . . y O6 Rh4 O8 89.9(2) . 2_565 y O6 Rh4 N6 175.3(2) . . y O6 Rh4 N8 88.9(2) . . y O6 Rh4 N12 85.4(2) . . y O7 Rh3 N5 88.4(2) . 2_565 y O7 Rh3 N7 175.0(2) . 2_565 y O7 Rh3 N11 87.5(2) 2_565 . y O8 Rh4 N12 89.0(2) 2_565 . y O8 Rh4 N6 89.1(2) . 2_565 y O8 Rh4 N8 175.9(2) . 2_565 y N5 Rh3 N7 91.3(2) . . y N6 Rh4 N8 91.8(2) . . y N5 Rh3 N11 95.8(2) . . y N6 Rh4 N12 99.2(2) . . y N7 Rh3 N11 97.5(2) . . y N8 Rh4 N12 94.8(2) . . y N11 Rh3 Rh4 173.40(12) . . y N12 Rh4 Rh3 171.0(2) . . y O5 Rh3 Rh4 88.00(11) . . ? N5 Rh3 Rh4 87.47(13) . . ? N7 Rh3 Rh4 88.16(13) . . ? O7 Rh3 Rh4 86.83(11) 2_565 . ? N8 Rh4 Rh3 88.15(13) . . ? N6 Rh4 Rh3 89.13(13) . . ? O6 Rh4 Rh3 86.23(12) . . ? O8 Rh4 Rh3 87.83(12) 2_565 . ? C69 O5 Rh3 117.6(3) . . ? C69 O6 Rh4 121.2(4) . . ? C62 O7 Rh3 119.6(3) . 2_565 ? C62 O8 Rh4 118.9(4) . 2_565 ? C33 O13 C37 116.4(8) . . ? C45 O14 C42 120.3(16) . . ? C45' O14' C42' 115.3(38) . . ? C49 O15 C52 116.2(7) . . ? C60 O16 C57 121.7(24) . . ? C57 O16 C60' 116.1(23) . . ? C38 N5 C36 117.2(5) . . ? C38 N5 Rh3 120.5(4) . . ? C36 N5 Rh3 121.9(4) . . ? C38 N6 C39 117.3(5) . . ? C38 N6 Rh4 117.6(4) . . ? C39 N6 Rh4 125.1(4) . . ? C53 N7 C46 117.2(5) . . ? C53 N7 Rh3 118.3(4) . . ? C46 N7 Rh3 124.4(4) . . ? C53 N8 C54 117.9(5) . . ? C53 N8 Rh4 120.0(4) . . ? C54 N8 Rh4 121.0(4) . . ? C36 C31 C32 121.5(7) . . ? C33 C32 C31 119.3(8) . . ? C32 C33 C34 120.4(7) . . ? C32 C33 O13 124.4(8) . . ? C34 C33 O13 115.2(8) . . ? C33 C34 C35 119.9(8) . . ? C36 C35 C34 120.4(8) . . ? C31 C36 C35 118.5(6) . . ? C31 C36 N5 121.5(6) . . ? C35 C36 N5 120.0(6) . . ? N5 C38 N6 125.1(5) . . ? C44 C39 N6 125.2(8) . . ? C40' C39 N6 122.5(8) . . ? C40' C39 C44' 114.6(11) . . ? N6 C39 C44' 121.1(8) . . ? C44 C39 C40 119.2(9) . . ? N6 C39 C40 115.6(7) . . ? C41 C40 C39 117.9(11) . . ? C40 C41 C42 121.6(12) . . ? O14 C42 C41 119.4(14) . . ? O14 C42 C43 122.6(15) . . ? C41 C42 C43 118.0(12) . . ? C44 C43 C42 119.0(13) . . ? C39 C44 C43 124.1(13) . . ? C41' C40' C39 124.0(14) . . ? C42' C41' C40' 117.2(19) . . ? C41' C42' C43' 126.0(23) . . ? C41' C42' O14' 117.2(24) . . ? C43' C42' O14' 116.8(22) . . ? C44' C43' C42' 115.9(20) . . ? C43' C44' C39 121.5(15) . . ? C47 C46 C51 118.7(6) . . ? C47 C46 N7 119.9(6) . . ? C51 C46 N7 121.3(6) . . ? C46 C47 C48 121.3(7) . . ? C49 C48 C47 120.0(8) . . ? C48 C49 O15 125.5(8) . . ? C48 C49 C50 119.1(7) . . ? O15 C49 C50 115.4(8) . . ? C49 C50 C51 121.1(7) . . ? C50 C51 C46 119.6(7) . . ? N8 C53 N7 125.2(5) . . ? C59 C54 C55 120.2(9) . . ? C59 C54 N8 119.5(7) . . ? C55' C54 N8 123.4(8) . . ? C55 C54 N8 120.2(7) . . ? C55' C54 C59' 115.3(9) . . ? N8 C54 C59' 121.3(7) . . ? C58' C57 O16 120.3(9) . . ? C56 C57 O16 116.4(8) . . ? C58' C57 C56' 123.0(11) . . ? O16 C57 C56' 116.4(9) . . ? C56 C57 C58 117.7(9) . . ? O16 C57 C58 125.9(8) . . ? C56 C55 C54 117.6(11) . . ? C57 C56 C55 123.9(11) . . ? C59 C58 C57 118.1(11) . . ? C54 C59 C58 122.0(12) . . ? C54 C55' C56' 125.4(14) . . ? C55' C56' C57 116.1(13) . . ? C57 C58' C59' 119.1(14) . . ? C58' C59' C54 121.0(12) . . ? O1' C61 O2' 129.8(18) . . ? O2 C61 O1 122.1(13) . . ? O1' C61 C66 123.4(16) . . ? O2 C61 C66 124.1(8) . . ? O2' C61 C66 106.8(8) . . ? O1 C61 C66 113.6(10) . . ? O7 C62 O8 126.7(5) . . ? O7 C62 C67 118.1(5) . . ? O8 C62 C67 115.1(5) . . ? C67 C63 C66 75.1(5) . . ? C66 C64 C67 75.4(5) . . ? C66 C65 C67 76.4(5) . . ? C65 C66 C61 128.4(6) . . ? C65 C66 C64 86.3(7) . . ? C61 C66 C64 126.2(6) . . ? C65 C66 C63 87.2(6) . . ? C61 C66 C63 128.5(6) . . ? C64 C66 C63 85.9(7) . . ? C65 C66 C67 51.9(4) . . ? C61 C66 C67 178.6(5) . . ? C64 C66 C67 52.5(4) . . ? C63 C66 C67 52.4(4) . . ? C62 C67 C65 128.6(5) . . ? C62 C67 C63 130.2(6) . . ? C65 C67 C63 87.1(6) . . ? C62 C67 C64 124.8(6) . . ? C65 C67 C64 85.9(7) . . ? C63 C67 C64 85.6(7) . . ? C62 C67 C66 176.6(5) . . ? C65 C67 C66 51.7(4) . . ? C63 C67 C66 52.5(4) . . ? C64 C67 C66 52.1(4) . . ? O4 C68 O3 125.5(9) . . ? O3' C68 O4' 123.0(12) . . ? O3' C68 C73 126.0(10) . . ? O4 C68 C73 122.1(8) . . ? O3 C68 C73 111.8(6) . . ? O4' C68 C73 109.9(7) . . ? O6 C69 O5 126.7(5) . . ? O6 C69 C74 114.5(5) . . ? O5 C69 C74 118.7(5) . . ? C74 C70 C73 74.4(4) . . ? C73 C71 C74 75.1(5) . . ? C74 C72 C73 74.3(4) . . ? C68 C73 C71 127.4(6) . . ? C68 C73 C72 126.1(5) . . ? C71 C73 C72 86.3(5) . . ? C68 C73 C70 128.8(6) . . ? C71 C73 C70 87.8(5) . . ? C72 C73 C70 86.6(5) . . ? C68 C73 C74 178.6(5) . . ? C71 C73 C74 52.5(4) . . ? C72 C73 C74 52.8(3) . . ? C70 C73 C74 52.5(4) . . ? C69 C74 C71 124.0(5) . . ? C69 C74 C70 131.1(5) . . ? C71 C74 C70 88.3(5) . . ? C69 C74 C72 126.1(5) . . ? C71 C74 C72 86.4(5) . . ? C70 C74 C72 87.2(5) . . ? C69 C74 C73 175.5(5) . . ? C71 C74 C73 52.5(4) . . ? C70 C74 C73 53.1(4) . . ? C72 C74 C73 52.9(4) . . ? C79 N11 Rh3 167.0(5) . . ? N11 C79 C80 177.4(7) . . ? C81 N12 Rh4 164.4(8) . . ? N12 C81 C82 178.0(15) . . ? N1S C1S C2S 177.1(18) . . ? N2S C3S C4S 179.30(15) . . ? N3S C5S C6S 177.0(18) . . ? N4S C7S C8S 174.6(30) . . ? _refine_diff_density_max 1.274 _refine_diff_density_min -0.710 _refine_diff_density_rms 0.110 #===END data_cmpd_2 _database_code_CSD 154478 _audit_creation_method SHELXL-97 _chemical_formula_moiety '[Rh2(DAniF)2]4[O2CC6F4CO2]4[CH3CN]8(3CH2Cl2)' _chemical_formula_sum 'C171 H126 Cl6 F16 N24 O32 Rh8' _chemical_formula_weight 4368.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' 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 19.732(1) _cell_length_b 13.518(1) _cell_length_c 34.938(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.052(1) _cell_angle_gamma 90.00 _cell_volume 9319(1) _cell_formula_units_Z 2 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 6354 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 22.6 _exptl_crystal_description plate _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.557 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4364 _exptl_absorpt_coefficient_mu 0.866 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.522 _exptl_absorpt_correction_T_max 0.928 _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART area detector' _diffrn_measurement_method 'Ellipsoid-mask fitting' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 'none (area detector data)' _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38564 _diffrn_reflns_av_R_equivalents 0.1616 _diffrn_reflns_av_sigmaI/netI 0.1377 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 22.56 _reflns_number_total 12242 _reflns_number_gt 7442 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_publication_material 'SHELXL-97 (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 w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+26.9795P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12242 _refine_ls_number_parameters 1146 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1404 _refine_ls_R_factor_gt 0.0803 _refine_ls_wR_factor_ref 0.2243 _refine_ls_wR_factor_gt 0.1868 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.006 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.21731(5) 1.48806(8) -0.00930(3) 0.0301(3) Uani 1 d . . . Rh2 Rh 0.29535(5) 1.34750(8) -0.01071(3) 0.0334(3) Uani 1 d . . . Rh3 Rh -0.04742(4) 1.07582(8) 0.22763(3) 0.0282(3) Uani 1 d . . . Rh4 Rh 0.05956(4) 0.98286(8) 0.23077(3) 0.0286(3) Uani 1 d . . . N1 N 0.2758(5) 1.5451(8) 0.0336(3) 0.035(3) Uani 1 d . . . N2 N 0.3555(5) 1.4195(8) 0.0273(3) 0.035(3) Uani 1 d . . . N3 N 0.2755(5) 1.5528(7) -0.0486(3) 0.034(3) Uani 1 d . . . N4 N 0.3441(4) 1.4147(8) -0.0544(3) 0.029(2) Uani 1 d . . . N5 N -0.0087(5) 1.1733(7) 0.2667(3) 0.031(2) Uani 1 d . . . N6 N 0.0951(4) 1.0893(7) 0.2657(3) 0.029(2) Uani 1 d . . . N7 N -0.0822(5) 0.9853(8) 0.2694(3) 0.031(2) Uani 1 d . . . N8 N 0.0221(5) 0.9038(7) 0.2749(3) 0.035(3) Uani 1 d . . . N9 N 0.1394(6) 1.6038(10) -0.0099(3) 0.043(3) Uani 1 d . . . N10 N 0.3503(8) 1.2024(14) -0.0044(5) 0.087(5) Uani 1 d . . . N11 N -0.1421(5) 1.1632(9) 0.2172(3) 0.044(3) Uani 1 d . . . N12 N 0.1583(6) 0.9017(8) 0.2244(3) 0.042(3) Uani 1 d . . . O1 O 0.2235(5) 1.8941(8) 0.1123(3) 0.068(3) Uani 1 d . . . O2 O 0.5860(6) 1.2373(12) 0.0841(4) 0.109(5) Uani 1 d . . . O3 O 0.1984(7) 1.9300(9) -0.0919(4) 0.086(4) Uani 1 d . . . O4 O 0.5597(5) 1.2341(9) -0.1310(3) 0.064(3) Uani 1 d . . . O5 O -0.1384(6) 1.5221(8) 0.3093(3) 0.072(3) Uani 1 d . . . O6 O 0.3589(4) 1.1227(9) 0.3212(3) 0.071(3) Uani 1 d . . . O7 O -0.3357(5) 1.0383(10) 0.3366(3) 0.079(4) Uani 1 d . . . O8 O 0.1508(6) 0.5903(9) 0.3474(4) 0.085(4) Uani 1 d . . . O201 O 0.1632(4) 1.4162(7) -0.0533(2) 0.035(2) Uani 1 d . . . O202 O 0.2296(4) 1.2811(7) -0.0497(3) 0.041(2) Uani 1 d . . . O203 O 0.1616(4) 1.4115(6) 0.0316(2) 0.031(2) Uani 1 d . . . O204 O 0.2400(4) 1.2901(7) 0.0350(2) 0.041(2) Uani 1 d . . . O205 O -0.0803(4) 0.9726(7) 0.1879(2) 0.038(2) Uani 1 d . . . O206 O 0.0143(4) 0.8798(6) 0.1933(2) 0.036(2) Uani 1 d . . . O207 O -0.0036(4) 1.1589(6) 0.1841(2) 0.037(2) Uani 1 d . . . O208 O 0.0915(4) 1.0676(7) 0.1851(2) 0.037(2) Uani 1 d . . . C1 C 0.3323(6) 1.4979(10) 0.0426(4) 0.034(3) Uani 1 d . . . H1A H 0.3582 1.5255 0.0624 0.041 Uiso 1 calc R . . C2 C 0.3258(6) 1.5028(11) -0.0643(3) 0.036(3) Uani 1 d . . . H2A H 0.3501 1.5337 -0.0842 0.044 Uiso 1 calc R . . C3 C 0.0554(6) 1.1639(9) 0.2762(3) 0.031(3) Uiso 1 d . . . H3A H 0.0746 1.2137 0.2915 0.037 Uiso 1 calc R . . C4 C -0.0422(6) 0.9196(11) 0.2857(4) 0.042(4) Uani 1 d . . . H4A H -0.0597 0.8818 0.3060 0.051 Uiso 1 calc R . . C11 C 0.2614(6) 1.6332(10) 0.0535(4) 0.037(3) Uani 1 d . . . C12 C 0.1973(6) 1.6500(10) 0.0687(4) 0.040(3) Uani 1 d . . . H12A H 0.1633 1.6018 0.0659 0.048 Uiso 1 calc R . . C13 C 0.1829(7) 1.7378(11) 0.0880(4) 0.044(4) Uani 1 d . . . H13A H 0.1391 1.7487 0.0977 0.053 Uiso 1 calc R . . C14 C 0.2320(7) 1.8082(11) 0.0930(4) 0.045(4) Uani 1 d . . . C15 C 0.2957(7) 1.7923(11) 0.0782(4) 0.053(4) Uani 1 d . . . H15A H 0.3295 1.8405 0.0816 0.064 Uiso 1 calc R . . C16 C 0.3104(7) 1.7079(11) 0.0585(4) 0.049(4) Uani 1 d . . . H16A H 0.3539 1.6993 0.0482 0.059 Uiso 1 calc R . . C17 C 0.1572(8) 1.9208(13) 0.1228(5) 0.082(6) Uani 1 d . . . H17A H 0.1581 1.9835 0.1363 0.124 Uiso 1 calc R . . H17B H 0.1382 1.8702 0.1393 0.124 Uiso 1 calc R . . H17C H 0.1295 1.9270 0.1000 0.124 Uiso 1 calc R . . C21 C 0.4132(6) 1.3736(11) 0.0437(4) 0.041(4) Uani 1 d . . . C22 C 0.4654(7) 1.3456(14) 0.0191(4) 0.072(5) Uani 1 d . . . H22A H 0.4617 1.3562 -0.0074 0.086 Uiso 1 calc R . . C23 C 0.5223(8) 1.3023(17) 0.0343(5) 0.091(7) Uani 1 d . . . H23A H 0.5583 1.2859 0.0178 0.109 Uiso 1 calc R . . C24 C 0.5286(7) 1.2816(15) 0.0733(4) 0.069(5) Uani 1 d . . . C25 C 0.4739(7) 1.3068(13) 0.0967(4) 0.059(4) Uani 1 d . . . H25A H 0.4755 1.2929 0.1230 0.071 Uiso 1 calc R . . C26 C 0.4179(7) 1.3518(11) 0.0813(4) 0.046(4) Uani 1 d . . . H26A H 0.3815 1.3679 0.0975 0.055 Uiso 1 calc R . . C27 C 0.5996(10) 1.232(2) 0.1236(6) 0.129(10) Uani 1 d . . . H27A H 0.6423 1.1986 0.1277 0.193 Uiso 1 calc R . . H27B H 0.5635 1.1964 0.1363 0.193 Uiso 1 calc R . . H27C H 0.6023 1.2988 0.1340 0.193 Uiso 1 calc R . . C31 C 0.2596(6) 1.6499(11) -0.0611(4) 0.038(3) Uani 1 d . . . C32 C 0.2169(7) 1.6612(11) -0.0922(4) 0.052(4) Uani 1 d . . . H32A H 0.2027 1.6051 -0.1059 0.063 Uiso 1 calc R . . C33 C 0.1943(7) 1.7561(12) -0.1036(4) 0.053(4) Uani 1 d . . . H33A H 0.1647 1.7638 -0.1245 0.063 Uiso 1 calc R . . C34 C 0.2167(8) 1.8349(12) -0.0838(4) 0.053(4) Uani 1 d . . . C35 C 0.2593(8) 1.8223(11) -0.0530(5) 0.064(5) Uani 1 d . . . H35A H 0.2742 1.8780 -0.0392 0.077 Uiso 1 calc R . . C36 C 0.2803(8) 1.7310(12) -0.0421(4) 0.060(4) Uani 1 d . . . H36A H 0.3095 1.7243 -0.0210 0.071 Uiso 1 calc R . . C37 C 0.1448(12) 1.9433(14) -0.1172(6) 0.112(8) Uani 1 d . . . H37A H 0.1366 2.0134 -0.1207 0.167 Uiso 1 calc R . . H37B H 0.1044 1.9121 -0.1070 0.167 Uiso 1 calc R . . H37C H 0.1561 1.9135 -0.1417 0.167 Uiso 1 calc R . . C41 C 0.3982(6) 1.3688(10) -0.0752(3) 0.034(3) Uani 1 d . . . C42 C 0.3953(7) 1.2720(11) -0.0851(4) 0.048(4) Uani 1 d . . . H42A H 0.3561 1.2364 -0.0787 0.057 Uiso 1 calc R . . C43 C 0.4464(6) 1.2228(11) -0.1039(4) 0.045(4) Uani 1 d . . . H43A H 0.4417 1.1559 -0.1107 0.054 Uiso 1 calc R . . C44 C 0.5051(7) 1.2749(12) -0.1124(4) 0.045(4) Uani 1 d . . . C45 C 0.5079(7) 1.3733(13) -0.1038(4) 0.052(4) Uani 1 d . . . H45A H 0.5458 1.4099 -0.1119 0.063 Uiso 1 calc R . . C46 C 0.4584(6) 1.4208(11) -0.0839(4) 0.049(4) Uani 1 d . . . H46A H 0.4641 1.4868 -0.0762 0.058 Uiso 1 calc R . . C47 C 0.5581(8) 1.1313(15) -0.1374(5) 0.075(6) Uani 1 d . . . H47A H 0.5991 1.1112 -0.1507 0.112 Uiso 1 calc R . . H47B H 0.5189 1.1148 -0.1529 0.112 Uiso 1 calc R . . H47C H 0.5552 1.0970 -0.1131 0.112 Uiso 1 calc R . . C51 C -0.0426(6) 1.2605(9) 0.2757(4) 0.034(3) Uani 1 d . . . C52 C -0.1015(7) 1.2571(11) 0.2987(4) 0.045(4) Uani 1 d . . . H52A H -0.1180 1.1954 0.3069 0.054 Uiso 1 calc R . . C53 C -0.1355(7) 1.3420(11) 0.3094(4) 0.046(4) Uani 1 d . . . H53A H -0.1762 1.3372 0.3233 0.056 Uiso 1 calc R . . C54 C -0.1103(8) 1.4338(12) 0.2998(4) 0.052(4) Uani 1 d . . . C55 C -0.0535(8) 1.4380(11) 0.2761(4) 0.053(4) Uani 1 d . . . H55A H -0.0378 1.5000 0.2678 0.063 Uiso 1 calc R . . C56 C -0.0199(8) 1.3546(11) 0.2647(4) 0.051(4) Uani 1 d . . . H56A H 0.0189 1.3604 0.2492 0.061 Uiso 1 calc R . . C57 C -0.1940(10) 1.5151(15) 0.3364(6) 0.105(8) Uani 1 d . . . H57A H -0.2114 1.5808 0.3418 0.158 Uiso 1 calc R . . H57B H -0.1780 1.4851 0.3599 0.158 Uiso 1 calc R . . H57C H -0.2298 1.4747 0.3255 0.158 Uiso 1 calc R . . C61 C 0.1626(6) 1.0959(10) 0.2796(3) 0.035(3) Uani 1 d . . . C62 C 0.1770(6) 1.0926(11) 0.3175(4) 0.047(4) Uani 1 d . . . H62A H 0.1413 1.0838 0.3350 0.057 Uiso 1 calc R . . C63 C 0.2425(6) 1.1019(12) 0.3314(4) 0.051(4) Uani 1 d . . . H63A H 0.2507 1.1007 0.3579 0.061 Uiso 1 calc R . . C64 C 0.2959(7) 1.1130(12) 0.3059(4) 0.051(4) Uani 1 d . . . C65 C 0.2833(7) 1.1126(12) 0.2674(5) 0.059(4) Uani 1 d . . . H65A H 0.3195 1.1172 0.2500 0.070 Uiso 1 calc R . . C66 C 0.2168(6) 1.1055(11) 0.2538(4) 0.042(4) Uani 1 d . . . H66A H 0.2083 1.1071 0.2273 0.051 Uiso 1 calc R . . C67 C 0.4138(7) 1.1418(15) 0.2951(5) 0.077(6) Uani 1 d . . . H67A H 0.4559 1.1473 0.3092 0.115 Uiso 1 calc R . . H67B H 0.4052 1.2031 0.2815 0.115 Uiso 1 calc R . . H67C H 0.4172 1.0879 0.2768 0.115 Uiso 1 calc R . . C71 C -0.1478(6) 0.9970(10) 0.2866(3) 0.037(3) Uani 1 d . . . C72 C -0.1551(6) 1.0151(10) 0.3250(4) 0.042(3) Uani 1 d . . . H72A H -0.1165 1.0195 0.3407 0.050 Uiso 1 calc R . . C73 C -0.2194(6) 1.0271(10) 0.3411(4) 0.042(3) Uani 1 d . . . H73A H -0.2244 1.0365 0.3676 0.051 Uiso 1 calc R . . C74 C -0.2755(6) 1.0249(12) 0.3176(4) 0.051(4) Uani 1 d . . . C75 C -0.2688(6) 1.0087(12) 0.2791(4) 0.054(4) Uani 1 d . . . H75A H -0.3072 1.0065 0.2632 0.064 Uiso 1 calc R . . C76 C -0.2052(6) 0.9957(10) 0.2641(4) 0.043(4) Uani 1 d . . . H76A H -0.2006 0.9856 0.2376 0.051 Uiso 1 calc R . . C77 C -0.3961(8) 1.0370(19) 0.3151(6) 0.110(8) Uani 1 d . . . H77A H -0.4344 1.0472 0.3320 0.165 Uiso 1 calc R . . H77B H -0.4006 0.9736 0.3024 0.165 Uiso 1 calc R . . H77C H -0.3948 1.0893 0.2961 0.165 Uiso 1 calc R . . C81 C 0.0556(6) 0.8247(10) 0.2921(3) 0.031(3) Uani 1 d . . . C82 C 0.1198(6) 0.8367(10) 0.3076(3) 0.038(3) Uani 1 d . . . H82A H 0.1413 0.8985 0.3058 0.045 Uiso 1 calc R . . C83 C 0.1524(7) 0.7595(11) 0.3256(4) 0.048(4) Uani 1 d . . . H83A H 0.1961 0.7691 0.3357 0.058 Uiso 1 calc R . . C84 C 0.1218(8) 0.6688(11) 0.3290(4) 0.052(4) Uani 1 d . . . C85 C 0.0584(8) 0.6538(11) 0.3132(4) 0.053(4) Uani 1 d . . . H85A H 0.0368 0.5922 0.3155 0.064 Uiso 1 calc R . . C86 C 0.0272(7) 0.7311(11) 0.2940(4) 0.045(4) Uani 1 d . . . H86A H -0.0145 0.7196 0.2819 0.054 Uiso 1 calc R . . C87 C 0.2100(10) 0.6097(15) 0.3695(7) 0.109(8) Uani 1 d . . . H87A H 0.2258 0.5487 0.3811 0.164 Uiso 1 calc R . . H87B H 0.1994 0.6573 0.3894 0.164 Uiso 1 calc R . . H87C H 0.2452 0.6363 0.3531 0.164 Uiso 1 calc R . . C91 C 0.1112(8) 1.6785(13) -0.0104(4) 0.054(4) Uani 1 d . . . C92 C 0.0775(10) 1.7759(13) -0.0091(7) 0.099(7) Uani 1 d . . . C93 C 0.3709(12) 1.1390(19) 0.0115(9) 0.122(9) Uani 1 d . . . C94 C 0.408(2) 1.045(3) 0.0321(13) 0.26(2) Uani 1 d . . . C95 C -0.1932(8) 1.2022(11) 0.2152(4) 0.051(4) Uani 1 d . . . C96 C -0.2601(9) 1.2500(14) 0.2152(7) 0.098(7) Uani 1 d . . . C97 C 0.2114(7) 0.8806(10) 0.2184(4) 0.049(4) Uani 1 d . . . C98 C 0.2830(7) 0.8595(14) 0.2106(6) 0.090(7) Uani 1 d . . . C201 C 0.1821(6) 1.3326(10) -0.0622(3) 0.031(3) Uani 1 d . . . C202 C 0.1436(6) 1.2807(10) -0.0944(4) 0.037(3) Uani 1 d . . . C203 C 0.0756(7) 1.2583(10) -0.0920(4) 0.041(3) Uani 1 d . . . C204 C -0.0421(6) 0.7947(11) 0.1195(4) 0.046(4) Uani 1 d . . . C205 C -0.0740(6) 0.8275(9) 0.1524(3) 0.030(3) Uani 1 d . . . C206 C -0.1420(7) 0.7977(11) 0.1552(3) 0.044(4) Uani 1 d . . . C207 C -0.1758(6) 0.7502(10) 0.1278(4) 0.041(3) Uani 1 d . . . C208 C -0.0446(7) 0.8988(10) 0.1804(3) 0.034(3) Uani 1 d . . . C211 C 0.1880(7) 1.3353(11) 0.0452(3) 0.037(3) Uani 1 d . . . C212 C 0.1497(6) 1.2909(10) 0.0793(4) 0.037(3) Uani 1 d . . . C213 C 0.1644(7) 1.3126(11) 0.1163(4) 0.046(4) Uani 1 d . . . C214 C 0.1317(7) 1.2656(11) 0.1458(4) 0.049(4) Uani 1 d . . . C215 C 0.0841(6) 1.1947(10) 0.1396(4) 0.035(3) Uani 1 d . . . C216 C 0.0704(7) 1.1708(12) 0.1037(4) 0.052(4) Uani 1 d . . . C217 C 0.1019(8) 1.2216(12) 0.0729(4) 0.056(4) Uani 1 d . . . C218 C 0.0546(6) 1.1358(11) 0.1730(3) 0.037(3) Uani 1 d . . . F1 F 0.0410(4) 1.2828(7) -0.0599(2) 0.065(3) Uani 1 d . . . F2 F 0.0218(4) 0.8216(7) 0.1133(3) 0.074(3) Uani 1 d . . . F3 F -0.1768(4) 0.8255(7) 0.1877(2) 0.060(2) Uani 1 d . . . F4 F -0.2414(4) 0.7290(6) 0.1322(2) 0.057(2) Uani 1 d . . . F5 F 0.2108(5) 1.3822(8) 0.1231(2) 0.093(4) Uani 1 d . . . F6 F 0.1490(6) 1.2892(8) 0.1819(2) 0.098(4) Uani 1 d . . . F7 F 0.0841(6) 1.1946(10) 0.0374(3) 0.125(5) Uani 1 d . . . F8 F 0.0232(6) 1.1012(9) 0.0956(3) 0.112(5) Uani 1 d . . . C1S C -0.0010(11) 1.4776(18) 0.0756(7) 0.113(7) Uiso 1 d . . . Cl1 Cl 0.0432(3) 1.5429(6) 0.1099(2) 0.134(2) Uani 1 d . . . Cl2 Cl -0.0347(3) 1.3708(6) 0.1018(3) 0.176(4) Uani 1 d . . . C2S C 0.1743(17) 2.066(3) -0.0161(11) 0.076(10) Uiso 0.50 d P . . Cl4 Cl 0.1983(5) 2.0059(8) 0.0247(3) 0.097(3) Uiso 0.50 d P . . Cl3 Cl 0.0904(6) 2.0470(9) -0.0298(3) 0.103(3) Uiso 0.50 d P . . 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 0.0359(5) 0.0389(6) 0.0156(5) -0.0008(5) -0.0005(4) -0.0020(5) Rh2 0.0370(6) 0.0437(7) 0.0196(6) 0.0019(5) 0.0025(4) -0.0002(5) Rh3 0.0293(5) 0.0399(6) 0.0153(5) -0.0021(5) 0.0020(4) -0.0007(5) Rh4 0.0301(5) 0.0392(6) 0.0164(5) -0.0025(5) 0.0024(4) -0.0005(5) N1 0.040(6) 0.041(7) 0.023(6) -0.008(5) 0.001(5) 0.000(5) N2 0.034(6) 0.048(7) 0.024(6) 0.003(6) 0.002(5) 0.011(5) N3 0.041(6) 0.029(6) 0.031(6) 0.006(5) 0.004(5) -0.004(5) N4 0.032(5) 0.034(7) 0.021(6) -0.006(5) 0.005(4) 0.005(5) N5 0.034(6) 0.043(7) 0.015(6) -0.001(5) 0.006(4) 0.002(5) N6 0.019(5) 0.040(6) 0.028(6) 0.000(5) -0.003(4) -0.006(5) N7 0.032(5) 0.048(7) 0.013(5) 0.010(5) -0.003(4) -0.005(5) N8 0.033(6) 0.032(6) 0.040(7) 0.009(5) -0.001(5) 0.006(5) N9 0.053(7) 0.050(8) 0.027(7) 0.003(6) 0.000(5) 0.002(6) N10 0.087(11) 0.110(14) 0.065(11) 0.031(10) 0.004(8) 0.040(10) N11 0.036(7) 0.064(8) 0.031(7) 0.000(6) 0.008(5) 0.008(6) N12 0.041(7) 0.053(8) 0.032(7) -0.008(6) 0.003(5) 0.002(6) O1 0.061(7) 0.068(8) 0.075(8) -0.034(7) 0.000(6) -0.005(6) O2 0.076(8) 0.194(16) 0.057(9) 0.026(9) 0.005(6) 0.067(9) O3 0.121(10) 0.060(8) 0.076(9) 0.016(7) -0.018(8) 0.015(8) O4 0.060(7) 0.079(8) 0.053(7) -0.012(6) 0.010(5) 0.018(6) O5 0.095(8) 0.053(7) 0.067(8) -0.022(6) -0.004(6) 0.028(6) O6 0.033(5) 0.127(10) 0.054(7) 0.003(7) -0.012(5) -0.004(6) O7 0.040(6) 0.145(12) 0.051(7) -0.012(7) 0.013(5) 0.012(6) O8 0.085(8) 0.067(8) 0.103(11) 0.028(8) -0.013(7) 0.006(7) O201 0.042(5) 0.050(6) 0.014(5) -0.008(4) -0.010(4) -0.001(5) O202 0.037(5) 0.046(6) 0.039(6) -0.012(5) -0.002(4) -0.005(5) O203 0.039(5) 0.031(5) 0.022(5) 0.002(4) 0.003(4) -0.004(4) O204 0.039(5) 0.052(6) 0.033(5) 0.015(5) 0.008(4) 0.006(5) O205 0.034(5) 0.050(6) 0.029(5) -0.007(5) -0.003(4) 0.008(5) O206 0.036(5) 0.041(5) 0.031(5) -0.008(4) -0.001(4) 0.001(4) O207 0.036(5) 0.049(6) 0.026(5) 0.009(4) 0.008(4) -0.003(4) O208 0.041(5) 0.053(6) 0.017(5) 0.008(5) 0.011(4) 0.000(5) C1 0.029(7) 0.049(9) 0.025(8) -0.001(7) -0.007(5) -0.004(7) C2 0.037(7) 0.055(10) 0.018(7) -0.003(7) 0.003(6) -0.009(7) C4 0.045(8) 0.063(10) 0.019(7) 0.012(7) -0.004(6) -0.005(8) C11 0.045(8) 0.039(8) 0.029(8) 0.001(7) -0.007(6) -0.004(7) C12 0.049(8) 0.045(9) 0.025(8) 0.000(7) -0.006(6) 0.007(7) C13 0.051(9) 0.054(10) 0.028(8) 0.007(8) 0.003(6) 0.004(8) C14 0.043(8) 0.048(9) 0.045(10) -0.019(8) -0.009(7) 0.005(7) C15 0.045(9) 0.052(10) 0.062(11) -0.005(9) -0.010(7) -0.009(7) C16 0.042(8) 0.054(10) 0.050(10) -0.015(8) -0.010(7) -0.003(7) C17 0.069(11) 0.082(13) 0.096(15) -0.052(12) 0.030(10) 0.005(10) C21 0.024(7) 0.067(10) 0.031(9) 0.004(7) -0.006(6) -0.001(7) C22 0.052(9) 0.138(17) 0.025(9) 0.003(10) 0.006(7) 0.029(10) C23 0.058(11) 0.18(2) 0.029(10) -0.003(12) 0.016(8) 0.019(12) C24 0.047(9) 0.122(16) 0.038(10) 0.007(10) -0.001(7) 0.019(10) C25 0.048(9) 0.103(14) 0.026(9) 0.014(9) 0.000(7) 0.009(9) C26 0.046(8) 0.067(10) 0.025(8) -0.001(8) 0.003(6) 0.010(8) C27 0.093(15) 0.24(3) 0.056(14) 0.022(17) 0.000(11) 0.063(17) C31 0.033(7) 0.051(9) 0.031(8) -0.003(8) 0.001(6) -0.001(7) C32 0.071(10) 0.038(9) 0.048(10) -0.002(8) 0.010(8) -0.005(8) C33 0.058(9) 0.064(11) 0.036(9) 0.009(9) -0.013(7) 0.005(8) C34 0.070(10) 0.046(10) 0.042(10) 0.006(8) 0.002(8) 0.013(8) C35 0.098(12) 0.038(10) 0.056(11) -0.011(8) -0.031(10) -0.005(9) C36 0.080(11) 0.061(11) 0.038(10) 0.013(9) -0.021(8) -0.003(9) C37 0.17(2) 0.076(14) 0.089(17) 0.028(13) -0.025(15) 0.056(15) C41 0.042(7) 0.051(9) 0.011(7) -0.005(6) 0.000(5) 0.002(7) C42 0.049(9) 0.044(9) 0.050(10) 0.000(8) 0.003(7) -0.013(7) C43 0.038(8) 0.052(9) 0.045(9) -0.010(8) 0.003(7) 0.008(7) C44 0.049(9) 0.063(11) 0.024(8) -0.015(8) -0.001(6) 0.011(8) C45 0.042(8) 0.094(13) 0.020(8) -0.003(8) 0.010(6) -0.008(8) C46 0.044(8) 0.053(10) 0.049(10) 0.003(8) 0.003(7) -0.007(7) C47 0.061(11) 0.111(17) 0.052(11) -0.027(11) 0.002(8) 0.023(10) C51 0.039(7) 0.033(8) 0.030(8) -0.016(6) -0.006(6) 0.002(6) C52 0.052(9) 0.048(9) 0.034(9) 0.005(7) 0.008(7) -0.007(7) C53 0.043(8) 0.056(10) 0.040(9) -0.008(8) 0.003(6) 0.004(8) C54 0.080(11) 0.046(10) 0.030(9) -0.005(8) -0.009(8) 0.004(9) C55 0.074(10) 0.035(9) 0.049(10) 0.015(8) -0.018(8) 0.002(8) C56 0.069(10) 0.050(10) 0.034(9) 0.001(8) 0.009(7) -0.022(9) C57 0.108(16) 0.105(17) 0.102(18) -0.061(15) -0.012(13) 0.033(13) C61 0.038(7) 0.052(9) 0.013(7) -0.005(6) -0.009(5) -0.003(6) C62 0.039(8) 0.072(11) 0.030(9) -0.003(8) 0.000(6) 0.002(7) C63 0.048(8) 0.096(12) 0.008(7) 0.001(8) -0.012(6) -0.001(8) C64 0.046(9) 0.073(11) 0.034(9) -0.004(8) -0.018(7) -0.002(8) C65 0.040(8) 0.075(11) 0.060(12) -0.004(9) 0.008(7) -0.015(8) C66 0.046(8) 0.070(10) 0.012(7) -0.006(7) -0.009(6) -0.008(7) C67 0.034(8) 0.130(17) 0.068(12) 0.012(12) -0.006(8) -0.010(9) C71 0.030(7) 0.060(10) 0.020(7) 0.009(7) 0.005(5) 0.004(6) C72 0.033(7) 0.065(10) 0.026(8) -0.004(7) -0.001(6) 0.000(7) C73 0.039(8) 0.061(10) 0.026(8) 0.004(7) -0.001(6) 0.001(7) C74 0.036(8) 0.073(11) 0.045(10) 0.002(8) 0.022(7) 0.010(7) C75 0.032(7) 0.088(12) 0.040(10) -0.009(9) 0.000(6) 0.010(8) C76 0.035(7) 0.060(10) 0.033(8) -0.002(7) 0.005(6) -0.006(7) C77 0.054(11) 0.20(2) 0.080(15) -0.028(16) 0.008(10) 0.002(13) C81 0.036(7) 0.045(9) 0.012(7) 0.001(6) 0.010(5) 0.002(7) C82 0.050(8) 0.050(9) 0.013(7) 0.003(7) 0.004(6) -0.008(7) C83 0.038(8) 0.061(11) 0.047(10) 0.003(8) 0.001(7) 0.004(8) C84 0.060(10) 0.041(10) 0.055(11) 0.011(8) 0.008(8) 0.019(8) C85 0.074(11) 0.035(9) 0.051(10) 0.003(8) -0.003(8) -0.005(8) C86 0.048(8) 0.054(10) 0.034(9) 0.010(8) 0.004(6) -0.001(8) C87 0.089(14) 0.094(15) 0.14(2) 0.076(15) -0.039(14) 0.009(12) C91 0.066(10) 0.061(11) 0.037(10) -0.001(9) 0.001(7) -0.007(9) C92 0.103(15) 0.054(12) 0.14(2) 0.012(12) 0.038(13) 0.046(11) C93 0.111(19) 0.10(2) 0.15(3) 0.020(19) -0.009(17) 0.019(15) C94 0.30(5) 0.20(4) 0.27(5) 0.09(4) -0.05(4) 0.11(4) C95 0.047(9) 0.054(10) 0.052(10) -0.011(8) 0.006(7) -0.004(8) C96 0.068(12) 0.081(14) 0.14(2) 0.001(14) 0.008(12) 0.042(11) C97 0.044(9) 0.040(9) 0.062(11) 0.014(8) 0.004(7) 0.009(7) C98 0.033(9) 0.088(14) 0.149(19) -0.017(13) 0.014(10) 0.025(9) C201 0.031(7) 0.043(9) 0.018(7) 0.010(7) 0.000(5) -0.003(7) C202 0.036(7) 0.055(9) 0.021(8) -0.010(7) 0.000(6) -0.011(6) C203 0.055(9) 0.044(9) 0.025(8) -0.012(7) 0.017(7) -0.004(7) C204 0.029(7) 0.076(11) 0.034(9) -0.011(8) 0.015(6) -0.013(7) C205 0.034(7) 0.040(8) 0.018(7) -0.010(6) -0.013(5) -0.005(6) C206 0.063(9) 0.058(10) 0.010(7) -0.003(7) 0.007(6) -0.006(8) C207 0.041(8) 0.048(9) 0.034(9) -0.012(7) 0.001(6) -0.016(7) C208 0.048(8) 0.047(9) 0.008(7) 0.002(6) 0.010(6) -0.009(7) C211 0.055(9) 0.046(9) 0.010(7) 0.005(7) -0.005(6) -0.015(8) C212 0.035(7) 0.050(9) 0.025(8) 0.002(7) 0.007(6) -0.013(7) C213 0.056(9) 0.056(9) 0.026(9) -0.005(7) -0.003(7) -0.028(8) C214 0.064(9) 0.067(10) 0.017(8) 0.000(7) 0.005(7) -0.012(9) C215 0.032(7) 0.046(8) 0.028(8) -0.001(7) 0.008(6) -0.013(6) C216 0.047(8) 0.080(12) 0.027(9) 0.009(8) 0.000(6) -0.035(8) C217 0.076(10) 0.083(12) 0.009(8) -0.004(8) -0.012(7) -0.034(9) C218 0.029(7) 0.067(10) 0.016(7) 0.013(7) -0.003(6) -0.007(7) F1 0.053(5) 0.095(7) 0.047(5) -0.035(5) 0.017(4) -0.015(5) F2 0.047(5) 0.109(8) 0.067(6) -0.040(6) 0.017(4) -0.026(5) F3 0.059(5) 0.093(7) 0.029(5) -0.024(5) 0.019(4) -0.025(5) F4 0.045(5) 0.082(6) 0.045(5) -0.020(5) 0.014(4) -0.027(4) F5 0.119(8) 0.130(9) 0.030(5) 0.007(6) -0.005(5) -0.086(7) F6 0.152(9) 0.125(9) 0.018(5) 0.007(5) 0.002(5) -0.085(8) F7 0.153(10) 0.193(13) 0.030(6) 0.002(7) -0.003(6) -0.117(10) F8 0.134(9) 0.167(11) 0.036(6) 0.005(7) -0.005(5) -0.110(9) Cl1 0.108(4) 0.158(6) 0.135(6) -0.028(5) 0.025(4) -0.029(4) Cl2 0.100(5) 0.126(6) 0.302(12) -0.013(7) -0.041(6) 0.003(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 N3 1.992(10) . Y Rh1 N1 2.044(10) . Y Rh1 O203 2.078(8) . Y Rh1 O201 2.109(8) . Y Rh1 N9 2.193(13) . Y Rh1 Rh2 2.4462(14) . Y Rh2 N4 2.021(10) . Y Rh2 N2 2.031(10) . Y Rh2 O204 2.084(8) . Y Rh2 O202 2.085(8) . Y Rh2 N10 2.252(17) . Y Rh3 N7 2.023(9) . Y Rh3 N5 2.045(10) . Y Rh3 O205 2.072(9) . Y Rh3 O207 2.080(8) . Y Rh3 N11 2.240(12) . Y Rh3 Rh4 2.4590(13) . Y Rh4 N6 2.012(10) . Y Rh4 N8 2.016(10) . Y Rh4 O208 2.063(8) . Y Rh4 O206 2.109(8) . Y Rh4 N12 2.247(12) . Y N1 C1 1.320(15) . ? N1 C11 1.408(16) . ? N2 C1 1.272(15) . ? N2 C21 1.417(15) . ? N3 C2 1.322(15) . ? N3 C31 1.419(16) . ? N4 C2 1.292(16) . ? N4 C41 1.431(14) . ? N5 C3 1.313(14) . ? N5 C51 1.391(15) . ? N6 C3 1.329(14) . ? N6 C61 1.421(14) . ? N7 C4 1.317(16) . ? N7 C71 1.437(14) . ? N8 C4 1.341(15) . ? N8 C81 1.394(15) . ? N9 C91 1.154(18) . ? N10 C93 1.10(2) . ? N11 C95 1.140(16) . ? N12 C97 1.106(15) . ? O1 C14 1.352(16) . ? O1 C17 1.406(16) . ? O2 C24 1.336(17) . ? O2 C27 1.41(2) . ? O3 C34 1.365(17) . ? O3 C37 1.39(2) . ? O4 C44 1.374(15) . ? O4 C47 1.409(19) . ? O5 C54 1.357(17) . ? O5 C57 1.45(2) . ? O6 C64 1.362(15) . ? O6 C67 1.440(17) . ? O7 C74 1.375(15) . ? O7 C77 1.408(19) . ? O8 C84 1.368(17) . ? O8 C87 1.43(2) . ? O201 C201 1.231(15) . ? O202 C201 1.245(14) . ? O203 C211 1.249(15) . ? O204 C211 1.247(15) . ? O205 C208 1.249(15) . ? O206 C208 1.274(15) . ? O207 C218 1.251(14) . ? O208 C218 1.249(15) . ? C11 C12 1.390(17) . ? C11 C16 1.408(18) . ? C12 C13 1.395(18) . ? C13 C14 1.370(18) . ? C14 C15 1.377(18) . ? C15 C16 1.363(19) . ? C21 C26 1.350(18) . ? C21 C22 1.395(18) . ? C22 C23 1.37(2) . ? C23 C24 1.40(2) . ? C24 C25 1.40(2) . ? C25 C26 1.371(19) . ? C31 C36 1.346(19) . ? C31 C32 1.382(19) . ? C32 C33 1.415(19) . ? C33 C34 1.35(2) . ? C34 C35 1.38(2) . ? C35 C36 1.36(2) . ? C41 C42 1.354(18) . ? C41 C46 1.414(17) . ? C42 C43 1.375(18) . ? C43 C44 1.388(18) . ? C44 C45 1.37(2) . ? C45 C46 1.358(19) . ? C51 C56 1.403(18) . ? C51 C52 1.414(17) . ? C52 C53 1.381(18) . ? C53 C54 1.38(2) . ? C54 C55 1.39(2) . ? C55 C56 1.37(2) . ? C61 C62 1.357(17) . ? C61 C66 1.402(17) . ? C62 C63 1.385(17) . ? C63 C64 1.388(19) . ? C64 C65 1.37(2) . ? C65 C66 1.400(18) . ? C71 C72 1.372(17) . ? C71 C76 1.379(17) . ? C72 C73 1.397(17) . ? C73 C74 1.377(18) . ? C74 C75 1.368(19) . ? C75 C76 1.372(17) . ? C81 C82 1.386(17) . ? C81 C86 1.386(18) . ? C82 C83 1.378(18) . ? C83 C84 1.37(2) . ? C84 C85 1.38(2) . ? C85 C86 1.386(19) . ? C91 C92 1.48(2) . ? C93 C94 1.63(4) . ? C95 C96 1.47(2) . ? C97 C98 1.47(2) . ? C201 C202 1.528(17) . ? C202 C203 1.378(17) . ? C202 C207 1.393(17) 3_575 ? C203 F1 1.353(14) . ? C203 C204 1.369(18) 3_575 ? C204 F2 1.329(13) . ? C204 C203 1.369(18) 3_575 ? C204 C205 1.384(17) . ? C205 C206 1.404(17) . ? C205 C208 1.491(16) . ? C206 C207 1.330(18) . ? C206 F3 1.380(14) . ? C207 F4 1.336(13) . ? C207 C202 1.393(17) 3_575 ? C211 C212 1.531(17) . ? C212 C217 1.348(18) . ? C212 C213 1.358(17) . ? C213 F5 1.335(15) . ? C213 C214 1.373(18) . ? C214 F6 1.343(15) . ? C214 C215 1.358(18) . ? C215 C216 1.324(18) . ? C215 C218 1.528(17) . ? C216 F8 1.353(15) . ? C216 C217 1.420(19) . ? C217 F7 1.340(15) . ? C1S Cl1 1.72(2) . ? C1S Cl2 1.83(2) . ? C2S Cl4 1.71(4) . ? C2S Cl3 1.74(3) . ? 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 N3 Rh1 N1 90.9(4) . . ? N3 Rh1 O203 175.7(4) . . ? N1 Rh1 O203 89.0(3) . . ? N3 Rh1 O201 89.5(4) . . ? N1 Rh1 O201 174.2(4) . . ? O203 Rh1 O201 90.2(3) . . ? N3 Rh1 N9 94.8(4) . . ? N1 Rh1 N9 97.7(4) . . ? O203 Rh1 N9 89.5(4) . . ? O201 Rh1 N9 88.1(4) . . ? N3 Rh1 Rh2 88.0(3) . . ? N1 Rh1 Rh2 87.3(3) . . ? O203 Rh1 Rh2 87.7(2) . . ? O201 Rh1 Rh2 86.9(2) . . ? N9 Rh1 Rh2 174.3(3) . . ? N4 Rh2 N2 90.0(4) . . ? N4 Rh2 O204 174.8(4) . . ? N2 Rh2 O204 89.1(4) . . ? N4 Rh2 O202 89.8(4) . . ? N2 Rh2 O202 176.5(4) . . ? O204 Rh2 O202 90.8(3) . . ? N4 Rh2 N10 103.7(5) . . ? N2 Rh2 N10 94.2(5) . . ? O204 Rh2 N10 81.6(5) . . ? O202 Rh2 N10 89.3(5) . . ? N4 Rh2 Rh1 88.1(3) . . ? N2 Rh2 Rh1 89.0(3) . . ? O204 Rh2 Rh1 86.8(2) . . ? O202 Rh2 Rh1 87.5(3) . . ? N10 Rh2 Rh1 167.9(4) . . ? N7 Rh3 N5 92.0(4) . . ? N7 Rh3 O205 88.2(4) . . ? N5 Rh3 O205 176.2(3) . . ? N7 Rh3 O207 174.2(4) . . ? N5 Rh3 O207 89.1(4) . . ? O205 Rh3 O207 90.2(3) . . ? N7 Rh3 N11 98.8(4) . . ? N5 Rh3 N11 94.6(4) . . ? O205 Rh3 N11 89.1(4) . . ? O207 Rh3 N11 86.7(4) . . ? N7 Rh3 Rh4 87.1(3) . . ? N5 Rh3 Rh4 88.8(3) . . ? O205 Rh3 Rh4 87.4(2) . . ? O207 Rh3 Rh4 87.2(2) . . ? N11 Rh3 Rh4 173.0(3) . . ? N6 Rh4 N8 92.5(4) . . ? N6 Rh4 O208 88.0(4) . . ? N8 Rh4 O208 176.2(4) . . ? N6 Rh4 O206 174.6(3) . . ? N8 Rh4 O206 88.2(4) . . ? O208 Rh4 O206 90.9(3) . . ? N6 Rh4 N12 96.2(4) . . ? N8 Rh4 N12 97.8(4) . . ? O208 Rh4 N12 85.9(4) . . ? O206 Rh4 N12 89.0(3) . . ? N6 Rh4 Rh3 87.8(3) . . ? N8 Rh4 Rh3 89.5(3) . . ? O208 Rh4 Rh3 86.8(2) . . ? O206 Rh4 Rh3 86.9(2) . . ? N12 Rh4 Rh3 171.6(3) . . ? C1 N1 C11 117.5(11) . . ? C1 N1 Rh1 117.9(8) . . ? C11 N1 Rh1 124.6(8) . . ? C1 N2 C21 119.1(11) . . ? C1 N2 Rh2 117.5(8) . . ? C21 N2 Rh2 121.6(9) . . ? C2 N3 C31 120.7(11) . . ? C2 N3 Rh1 119.7(8) . . ? C31 N3 Rh1 119.5(8) . . ? C2 N4 C41 118.2(11) . . ? C2 N4 Rh2 118.9(8) . . ? C41 N4 Rh2 122.9(8) . . ? C3 N5 C51 119.1(11) . . ? C3 N5 Rh3 117.7(8) . . ? C51 N5 Rh3 121.2(8) . . ? C3 N6 C61 114.3(10) . . ? C3 N6 Rh4 120.3(7) . . ? C61 N6 Rh4 125.4(8) . . ? C4 N7 C71 115.6(10) . . ? C4 N7 Rh3 121.1(8) . . ? C71 N7 Rh3 122.8(8) . . ? C4 N8 C81 116.8(10) . . ? C4 N8 Rh4 118.5(8) . . ? C81 N8 Rh4 124.2(8) . . ? C91 N9 Rh1 164.4(12) . . ? C93 N10 Rh2 155(2) . . ? C95 N11 Rh3 172.4(11) . . ? C97 N12 Rh4 165.0(12) . . ? C14 O1 C17 117.7(11) . . ? C24 O2 C27 117.4(14) . . ? C34 O3 C37 117.0(15) . . ? C44 O4 C47 117.0(12) . . ? C54 O5 C57 114.3(14) . . ? C64 O6 C67 117.0(12) . . ? C74 O7 C77 118.1(13) . . ? C84 O8 C87 117.1(13) . . ? C201 O201 Rh1 117.0(8) . . ? C201 O202 Rh2 117.2(8) . . ? C211 O203 Rh1 116.9(8) . . ? C211 O204 Rh2 118.0(8) . . ? C208 O205 Rh3 120.1(8) . . ? C208 O206 Rh4 118.2(8) . . ? C218 O207 Rh3 118.3(8) . . ? C218 O208 Rh4 119.6(7) . . ? N2 C1 N1 127.4(12) . . ? N4 C2 N3 124.8(11) . . ? N5 C3 N6 124.9(11) . . ? N7 C4 N8 123.5(12) . . ? C12 C11 C16 117.4(13) . . ? C12 C11 N1 120.6(12) . . ? C16 C11 N1 122.0(12) . . ? C11 C12 C13 120.6(13) . . ? C14 C13 C12 120.6(13) . . ? O1 C14 C13 124.9(13) . . ? O1 C14 C15 115.8(13) . . ? C13 C14 C15 119.3(13) . . ? C16 C15 C14 120.9(13) . . ? C15 C16 C11 121.2(13) . . ? C26 C21 C22 119.3(12) . . ? C26 C21 N2 123.0(11) . . ? C22 C21 N2 117.6(12) . . ? C23 C22 C21 118.8(14) . . ? C22 C23 C24 122.4(14) . . ? O2 C24 C23 116.1(14) . . ? O2 C24 C25 126.8(15) . . ? C23 C24 C25 117.0(14) . . ? C26 C25 C24 120.1(14) . . ? C21 C26 C25 122.3(13) . . ? C36 C31 C32 118.9(14) . . ? C36 C31 N3 122.2(12) . . ? C32 C31 N3 118.6(13) . . ? C31 C32 C33 120.9(14) . . ? C34 C33 C32 117.9(14) . . ? C33 C34 O3 123.5(14) . . ? C33 C34 C35 120.3(14) . . ? O3 C34 C35 116.1(15) . . ? C36 C35 C34 121.2(15) . . ? C31 C36 C35 120.6(14) . . ? C42 C41 C46 117.4(12) . . ? C42 C41 N4 121.1(12) . . ? C46 C41 N4 121.4(12) . . ? C41 C42 C43 124.0(13) . . ? C42 C43 C44 117.9(13) . . ? C45 C44 O4 117.5(13) . . ? C45 C44 C43 118.8(12) . . ? O4 C44 C43 123.5(14) . . ? C46 C45 C44 122.9(14) . . ? C45 C46 C41 118.7(14) . . ? N5 C51 C56 123.5(12) . . ? N5 C51 C52 119.8(12) . . ? C56 C51 C52 116.6(12) . . ? C53 C52 C51 121.8(13) . . ? C54 C53 C52 120.5(13) . . ? O5 C54 C53 125.7(14) . . ? O5 C54 C55 116.0(14) . . ? C53 C54 C55 118.1(14) . . ? C56 C55 C54 122.0(14) . . ? C55 C56 C51 120.8(13) . . ? C62 C61 C66 118.1(11) . . ? C62 C61 N6 121.8(11) . . ? C66 C61 N6 120.1(11) . . ? C61 C62 C63 122.2(12) . . ? C62 C63 C64 119.6(12) . . ? O6 C64 C65 123.6(13) . . ? O6 C64 C63 116.9(13) . . ? C65 C64 C63 119.6(12) . . ? C64 C65 C66 120.3(13) . . ? C65 C66 C61 120.2(12) . . ? C72 C71 C76 118.3(11) . . ? C72 C71 N7 121.6(10) . . ? C76 C71 N7 120.0(11) . . ? C71 C72 C73 120.6(11) . . ? C74 C73 C72 119.2(12) . . ? C75 C74 O7 125.4(13) . . ? C75 C74 C73 120.8(12) . . ? O7 C74 C73 113.8(13) . . ? C74 C75 C76 118.9(13) . . ? C75 C76 C71 122.1(13) . . ? C82 C81 C86 117.2(12) . . ? C82 C81 N8 120.8(12) . . ? C86 C81 N8 122.0(11) . . ? C83 C82 C81 121.1(13) . . ? C84 C83 C82 120.6(13) . . ? O8 C84 C83 123.4(14) . . ? O8 C84 C85 116.9(14) . . ? C83 C84 C85 119.8(14) . . ? C84 C85 C86 119.0(14) . . ? C81 C86 C85 122.1(13) . . ? N9 C91 C92 176.7(18) . . ? N10 C93 C94 174(3) . . ? N11 C95 C96 176.2(17) . . ? N12 C97 C98 176.3(16) . . ? O201 C201 O202 130.7(12) . . ? O201 C201 C202 117.1(11) . . ? O202 C201 C202 112.1(12) . . ? C203 C202 C207 115.5(11) . 3_575 ? C203 C202 C201 122.6(11) . . ? C207 C202 C201 121.9(11) 3_575 . ? F1 C203 C204 117.7(11) . 3_575 ? F1 C203 C202 119.3(12) . . ? C204 C203 C202 122.8(11) 3_575 . ? F2 C204 C203 119.2(11) . 3_575 ? F2 C204 C205 118.5(12) . . ? C203 C204 C205 122.1(11) 3_575 . ? C204 C205 C206 113.6(11) . . ? C204 C205 C208 125.2(11) . . ? C206 C205 C208 120.8(11) . . ? C207 C206 F3 118.3(12) . . ? C207 C206 C205 124.6(11) . . ? F3 C206 C205 117.0(11) . . ? C206 C207 F4 120.5(12) . . ? C206 C207 C202 121.2(12) . 3_575 ? F4 C207 C202 118.3(11) . 3_575 ? O205 C208 O206 127.0(12) . . ? O205 C208 C205 115.8(11) . . ? O206 C208 C205 117.2(12) . . ? O204 C211 O203 129.6(11) . . ? O204 C211 C212 115.9(12) . . ? O203 C211 C212 114.5(12) . . ? C217 C212 C213 117.1(12) . . ? C217 C212 C211 119.3(12) . . ? C213 C212 C211 123.4(11) . . ? F5 C213 C212 117.9(12) . . ? F5 C213 C214 121.0(12) . . ? C212 C213 C214 121.1(12) . . ? F6 C214 C215 119.6(12) . . ? F6 C214 C213 118.3(13) . . ? C215 C214 C213 122.0(13) . . ? C216 C215 C214 117.8(12) . . ? C216 C215 C218 121.2(12) . . ? C214 C215 C218 120.5(12) . . ? C215 C216 F8 120.5(12) . . ? C215 C216 C217 120.7(13) . . ? F8 C216 C217 118.7(12) . . ? F7 C217 C212 121.7(12) . . ? F7 C217 C216 117.1(12) . . ? C212 C217 C216 121.2(12) . . ? O208 C218 O207 127.9(12) . . ? O208 C218 C215 114.9(11) . . ? O207 C218 C215 117.1(12) . . ? Cl1 C1S Cl2 103.9(13) . . ? Cl4 C2S Cl3 115(2) . . ? _diffrn_measured_fraction_theta_max 0.947 _diffrn_reflns_theta_full 22.56 _diffrn_measured_fraction_theta_full 0.947 _refine_diff_density_max 2.229 _refine_diff_density_min -1.098 _refine_diff_density_rms 0.162 #===END data_cmpd_3 _database_code_CSD 154479 _audit_creation_method SHELXL-97 _chemical_formula_moiety '[Rh2(DAniF)2(CH3CN)2]4[O2C-cubane-CO2]4(2.8CH3CN)' _chemical_formula_sum 'C181.60 H200.40 N26.80 O32 Rh8' _chemical_formula_weight 4093.77 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 20.426(2) _cell_length_b 22.682(4) _cell_length_c 25.315(3) _cell_angle_alpha 96.909(5) _cell_angle_beta 100.978(6) _cell_angle_gamma 96.077(9) _cell_volume 11330(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 250 _cell_measurement_theta_min 9.05 _cell_measurement_theta_max 20.8 _exptl_crystal_description block _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.200 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4187 _exptl_absorpt_coefficient_mu 0.630 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.516 _exptl_absorpt_correction_T_max 0.884 _diffrn_ambient_temperature 293(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 FAST area detector' _diffrn_measurement_method 'Ellipsoid-mask fitting' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 'None (area detector data)' _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50753 _diffrn_reflns_av_R_equivalents 0.1092 _diffrn_reflns_av_sigmaI/netI 0.1215 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 22.64 _reflns_number_total 28822 _reflns_number_gt 17453 _reflns_threshold_expression >2sigma(I) _computing_data_collection MADNES _computing_cell_refinement PROCOR _computing_data_reduction PROCOR _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _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 w=1/[\s^2^(Fo^2^)+(0.1876P)^2^+256.4382P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 28822 _refine_ls_number_parameters 1099 _refine_ls_number_restraints 64 _refine_ls_R_factor_all 0.2222 _refine_ls_R_factor_gt 0.1412 _refine_ls_wR_factor_ref 0.4113 _refine_ls_wR_factor_gt 0.3480 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.059 _refine_ls_shift/su_max 0.072 _refine_ls_shift/su_mean 0.005 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.28733(8) 0.39038(7) 0.65271(7) 0.0485(4) Uani 1 d . . . Rh2 Rh 0.21329(8) 0.34810(7) 0.70717(6) 0.0479(4) Uani 1 d . . . Rh3 Rh 0.73302(7) 0.32882(7) 0.94227(6) 0.0431(4) Uani 1 d . . . Rh4 Rh 0.66279(8) 0.30953(7) 1.00825(6) 0.0431(4) Uani 1 d . . . Rh5 Rh 0.73752(8) -0.15652(7) 0.85340(6) 0.0438(4) Uani 1 d . . . Rh6 Rh 0.65823(8) -0.17130(7) 0.91237(6) 0.0429(4) Uani 1 d . . . Rh7 Rh 0.34251(7) -0.08581(7) 0.52188(6) 0.0404(4) Uani 1 d . . . Rh8 Rh 0.25664(7) -0.10684(7) 0.57456(6) 0.0420(4) Uani 1 d . . . N1 N 0.2899(9) 0.4704(8) 0.6989(7) 0.056(4) Uiso 1 d . . . N2 N 0.2031(8) 0.4320(7) 0.7379(6) 0.047(4) Uiso 1 d . . . N3 N 0.2037(8) 0.4070(7) 0.6011(7) 0.053(4) Uiso 1 d . . . N4 N 0.1372(8) 0.3460(7) 0.6432(7) 0.053(4) Uiso 1 d . . . N5 N 0.8147(8) 0.3327(7) 1.0029(7) 0.054(4) Uiso 1 d . . . N6 N 0.7482(8) 0.3105(7) 1.0635(7) 0.051(4) Uiso 1 d . . . N7 N 0.7272(8) 0.4157(7) 0.9602(6) 0.051(4) Uiso 1 d . . . N8 N 0.6661(8) 0.3984(7) 1.0271(7) 0.052(4) Uiso 1 d . . . N9 N 0.7142(8) -0.2444(7) 0.8236(6) 0.050(4) Uiso 1 d . . . N10 N 0.6620(8) -0.2601(7) 0.8964(6) 0.046(4) Uiso 1 d . . . N11 N 0.8103(8) -0.1722(7) 0.9142(6) 0.049(4) Uiso 1 d . . . N12 N 0.7366(8) -0.1672(7) 0.9736(7) 0.051(4) Uiso 1 d . . . N13 N 0.2663(7) -0.0867(7) 0.4564(6) 0.042(4) Uiso 1 d . . . N14 N 0.1883(8) -0.0899(7) 0.5113(6) 0.045(4) Uiso 1 d . . . N15 N 0.3422(8) -0.1737(7) 0.5055(6) 0.050(4) Uiso 1 d . . . N16 N 0.2491(8) -0.1947(7) 0.5422(6) 0.051(4) Uiso 1 d . . . N21 N 0.3588(11) 0.4185(9) 0.6048(9) 0.077(6) Uiso 1 d . . . N22 N 0.1551(11) 0.3068(9) 0.7600(9) 0.077(6) Uiso 1 d . . . N23 N 0.7903(10) 0.3406(8) 0.8753(8) 0.066(5) Uiso 1 d . . . N24 N 0.5914(8) 0.2871(7) 1.0629(6) 0.048(4) Uiso 1 d . . . N26 N 0.5808(8) -0.1738(7) 0.9640(7) 0.051(4) Uiso 1 d . . . N27 N 0.4261(8) -0.0593(7) 0.4792(7) 0.051(4) Uiso 1 d . . . N28 N 0.1837(9) -0.1273(8) 0.6281(7) 0.058(5) Uiso 1 d . . . O201 O 0.2811(7) 0.3051(6) 0.6130(6) 0.058(4) Uiso 1 d . . . O202 O 0.2322(6) 0.2669(6) 0.6748(5) 0.051(3) Uiso 1 d . . . O203 O 0.3668(7) 0.3691(6) 0.7083(5) 0.054(3) Uiso 1 d . . . O204 O 0.2985(7) 0.3508(6) 0.7662(5) 0.055(3) Uiso 1 d . . . O205 O 0.6454(7) 0.3228(6) 0.8861(5) 0.054(3) Uiso 1 d . . . O206 O 0.5797(7) 0.3102(6) 0.9478(6) 0.058(4) Uiso 1 d . . . O207 O 0.7323(6) 0.2367(6) 0.9276(5) 0.052(3) Uiso 1 d . . . O208 O 0.6623(6) 0.2200(6) 0.9833(5) 0.052(3) Uiso 1 d . . . O209 O 0.7533(7) -0.0658(6) 0.8863(6) 0.057(4) Uiso 1 d . . . O210 O 0.6606(7) -0.0800(6) 0.9233(5) 0.054(3) Uiso 1 d . . . O211 O 0.6587(7) -0.1372(6) 0.7976(5) 0.052(3) Uiso 1 d . . . O212 O 0.5827(6) -0.1718(6) 0.8444(5) 0.049(3) Uiso 1 d . . . O213 O 0.4122(6) -0.0859(5) 0.5919(5) 0.046(3) Uiso 1 d . . . O214 O 0.3341(7) -0.1199(6) 0.6361(5) 0.054(3) Uiso 1 d . . . O215 O 0.3363(6) 0.0034(6) 0.5432(5) 0.048(3) Uiso 1 d . . . O216 O 0.2700(6) -0.0166(6) 0.6030(5) 0.047(3) Uiso 1 d . . . O1 O 0.4755(12) 0.6764(11) 0.7156(9) 0.121(7) Uiso 1 d . . . O2 O 0.0214(10) 0.4886(9) 0.8708(8) 0.103(6) Uiso 1 d . . . O4 O -0.1136(11) 0.2096(9) 0.6317(8) 0.107(6) Uiso 1 d . . . O5 O 1.0746(12) 0.3355(10) 0.9568(9) 0.119(7) Uiso 1 d . . . O6 O 0.7521(11) 0.2583(10) 1.2753(9) 0.112(7) Uiso 1 d . . . O7 O 0.8380(14) 0.5824(13) 0.8460(11) 0.145(9) Uiso 1 d . . . O8 O 0.4845(9) 0.4634(8) 1.1560(7) 0.085(5) Uiso 1 d . . . O10 O 0.6480(12) -0.4098(10) 1.0559(9) 0.116(7) Uiso 1 d . . . O11 O 1.0774(12) -0.1867(11) 0.8937(10) 0.126(8) Uiso 1 d . . . O12 O 0.7040(11) -0.1485(10) 1.1899(9) 0.118(7) Uiso 1 d . . . O13 O 0.3186(11) -0.0414(10) 0.2558(9) 0.111(7) Uiso 1 d . . . O14 O -0.0807(11) -0.0782(10) 0.5229(9) 0.112(7) Uiso 1 d . . . C201 C 0.2603(9) 0.2608(8) 0.6359(7) 0.043(4) Uiso 1 d . . . C202 C 0.2723(11) 0.1996(10) 0.6153(9) 0.057(5) Uiso 1 d . . . C203 C 0.3330(12) 0.1715(11) 0.6457(10) 0.069(6) Uiso 1 d . . . C204 C 0.3431(12) 0.1412(10) 0.5877(9) 0.065(6) Uiso 1 d . . . C205 C 0.2807(11) 0.1136(10) 0.6454(9) 0.062(6) Uiso 1 d . . . C206 C 0.2965(9) 0.0836(8) 0.5915(8) 0.046(5) Uiso 1 d . . . C207 C 0.2836(11) 0.1692(10) 0.5589(9) 0.063(6) Uiso 1 d . . . C208 C 0.2223(12) 0.1417(10) 0.6164(9) 0.065(6) Uiso 1 d . . . C209 C 0.2369(12) 0.1128(11) 0.5629(10) 0.072(7) Uiso 1 d . . . C210 C 0.3030(8) 0.0189(7) 0.5797(7) 0.035(4) Uiso 1 d . . . C211 C 0.3540(11) 0.3543(9) 0.7537(9) 0.055(5) Uiso 1 d . . . C212 C 0.4142(10) 0.3446(9) 0.7930(8) 0.052(5) Uiso 1 d . . . C213 C 0.4753(13) 0.3922(12) 0.8136(10) 0.078(7) Uiso 1 d . . . C214 C 0.5241(15) 0.3421(13) 0.8032(12) 0.091(8) Uiso 1 d . . . C215 C 0.4588(12) 0.2919(11) 0.7803(10) 0.070(6) Uiso 1 d . . . C216 C 0.4167(13) 0.3269(11) 0.8519(10) 0.074(7) Uiso 1 d . . . C217 C 0.4793(13) 0.3727(11) 0.8711(10) 0.074(7) Uiso 1 d . . . C218 C 0.5282(10) 0.3255(9) 0.8615(8) 0.052(5) Uiso 1 d . . . C219 C 0.4631(13) 0.2795(11) 0.8412(10) 0.075(7) Uiso 1 d . . . C220 C 0.5896(9) 0.3192(8) 0.9003(8) 0.045(5) Uiso 1 d . . . C221 C 0.6966(9) 0.2020(8) 0.9506(7) 0.039(4) Uiso 1 d . . . C222 C 0.7013(10) 0.1397(9) 0.9388(8) 0.048(5) Uiso 1 d . . . C223 C 0.7583(14) 0.1053(12) 0.9687(11) 0.084(8) Uiso 1 d . . . C224 C 0.7611(13) 0.0707(12) 0.9144(10) 0.077(7) Uiso 1 d . . . C225 C 0.7055(11) 0.1008(10) 0.8848(9) 0.062(6) Uiso 1 d . . . C226 C 0.6490(13) 0.0866(11) 0.9469(10) 0.074(7) Uiso 1 d . . . C227 C 0.7089(13) 0.0554(11) 0.9782(10) 0.075(7) Uiso 1 d . . . C228 C 0.7092(10) 0.0189(9) 0.9207(8) 0.055(5) Uiso 1 d . . . C229 C 0.6511(13) 0.0500(12) 0.8929(11) 0.081(7) Uiso 1 d . . . C230 C 0.7091(10) -0.0468(9) 0.9120(8) 0.046(5) Uiso 1 d . . . C231 C 0.6000(10) -0.1532(9) 0.8012(8) 0.053(5) Uiso 1 d . . . C232 C 0.5449(10) -0.1400(9) 0.7575(8) 0.048(5) Uiso 1 d . . . C233 C 0.4690(13) -0.1699(11) 0.7415(10) 0.073(7) Uiso 1 d . . . C234 C 0.4435(12) -0.1081(11) 0.7408(10) 0.069(6) Uiso 1 d . . . C235 C 0.5212(12) -0.0770(11) 0.7543(10) 0.070(6) Uiso 1 d . . . C236 C 0.5465(12) -0.1475(10) 0.6958(9) 0.065(6) Uiso 1 d . . . C237 C 0.4726(12) -0.1779(11) 0.6828(10) 0.071(6) Uiso 1 d . . . C238 C 0.4471(11) -0.1154(10) 0.6774(9) 0.064(6) Uiso 1 d . . . C239 C 0.5242(12) -0.0850(11) 0.6938(10) 0.072(7) Uiso 1 d . . . C240 C 0.3960(10) -0.1046(9) 0.6333(8) 0.049(5) Uiso 1 d . . . C1 C 0.2463(11) 0.4789(9) 0.7319(8) 0.056(5) Uiso 1 d . . . C2 C 0.1436(11) 0.3801(10) 0.6022(9) 0.062(6) Uiso 1 d . . . C3 C 0.8090(9) 0.3196(8) 1.0509(7) 0.041(4) Uiso 1 d . . . C4 C 0.6936(9) 0.4361(8) 0.9975(8) 0.045(5) Uiso 1 d . . . C5 C 0.6871(10) -0.2815(9) 0.8522(8) 0.051(5) Uiso 1 d . . . C6 C 0.7978(9) -0.1698(8) 0.9657(7) 0.044(5) Uiso 1 d . . . C7 C 0.2039(9) -0.0846(8) 0.4644(7) 0.040(4) Uiso 1 d . . . C8 C 0.2955(10) -0.2145(9) 0.5172(8) 0.054(5) Uiso 1 d . . . C11 C 0.3391(10) 0.5217(9) 0.7005(8) 0.049(5) Uiso 1 d . . . C12 C 0.3182(12) 0.5792(11) 0.6982(10) 0.068(6) Uiso 1 d . . . C13 C 0.3637(15) 0.6286(13) 0.7039(12) 0.089(8) Uiso 1 d . . . C14 C 0.4303(15) 0.6215(13) 0.7101(12) 0.089(8) Uiso 1 d . . . C15 C 0.4539(13) 0.5660(12) 0.7127(10) 0.075(7) Uiso 1 d . . . C16 C 0.4058(12) 0.5174(10) 0.7058(9) 0.065(6) Uiso 1 d . . . C17 C 0.544(2) 0.6723(19) 0.7349(17) 0.141(14) Uiso 1 d . . . C21 C 0.1595(11) 0.4476(10) 0.7741(9) 0.063(6) Uiso 1 d . . . C22 C 0.0908(12) 0.4216(10) 0.7597(9) 0.064(6) Uiso 1 d . . . C23 C 0.0460(14) 0.4369(13) 0.7901(12) 0.090(8) Uiso 1 d . . . C24 C 0.0699(14) 0.4735(12) 0.8400(11) 0.083(8) Uiso 1 d . . . C25 C 0.1374(13) 0.4988(11) 0.8563(10) 0.072(7) Uiso 1 d . . . C26 C 0.1836(11) 0.4840(10) 0.8238(9) 0.059(6) Uiso 1 d . . . C27 C 0.0388(14) 0.5318(13) 0.9166(12) 0.089(8) Uiso 1 d . . . C31 C 0.210(2) 0.4469(15) 0.5613(14) 0.046(7) Uiso 0.572(17) d PD A 1 C32 C 0.237(2) 0.499(2) 0.5699(17) 0.087(11) Uiso 0.572(17) d PD A 1 C33 C 0.233(2) 0.5348(19) 0.5266(19) 0.091(12) Uiso 0.572(17) d PD A 1 C34 C 0.221(2) 0.5159(18) 0.4818(16) 0.078(11) Uiso 0.572(17) d PD A 1 C35 C 0.177(3) 0.454(3) 0.467(2) 0.136(19) Uiso 0.572(17) d PD A 1 C36 C 0.177(3) 0.419(2) 0.5069(19) 0.094(12) Uiso 0.572(17) d PD A 1 O3 O 0.199(3) 0.542(2) 0.4268(19) 0.169(17) Uiso 0.572(17) d PD A 1 C37 C 0.146(5) 0.585(4) 0.425(3) 0.19(3) Uiso 0.572(17) d PD A 1 C31' C 0.197(3) 0.437(2) 0.5578(18) 0.046(7) Uiso 0.428(17) d PD A 2 C32' C 0.169(3) 0.483(3) 0.560(2) 0.087(11) Uiso 0.428(17) d PD A 2 C33' C 0.171(3) 0.520(2) 0.518(2) 0.091(12) Uiso 0.428(17) d PD A 2 C34' C 0.192(3) 0.512(2) 0.480(2) 0.078(11) Uiso 0.428(17) d PD A 2 C35' C 0.235(4) 0.459(3) 0.479(3) 0.136(19) Uiso 0.428(17) d PD A 2 C36' C 0.246(3) 0.432(3) 0.523(2) 0.094(12) Uiso 0.428(17) d PD A 2 O3' O 0.224(4) 0.550(3) 0.441(3) 0.169(17) Uiso 0.428(17) d PD A 2 C37' C 0.208(7) 0.614(4) 0.438(5) 0.19(3) Uiso 0.428(17) d PD A 2 C41 C 0.0710(11) 0.3129(10) 0.6389(9) 0.058(5) Uiso 1 d . . . C42 C 0.0146(14) 0.3388(12) 0.6247(11) 0.082(7) Uiso 1 d . . . C43 C -0.0495(15) 0.3083(13) 0.6248(12) 0.091(8) Uiso 1 d . . . C44 C -0.0533(14) 0.2495(12) 0.6344(11) 0.081(7) Uiso 1 d . . . C45 C 0.0064(14) 0.2229(12) 0.6471(11) 0.082(7) Uiso 1 d . . . C46 C 0.0663(13) 0.2553(12) 0.6479(10) 0.075(7) Uiso 1 d . . . C47 C -0.1722(19) 0.2418(17) 0.6182(15) 0.127(12) Uiso 1 d . . . C51 C 0.8810(10) 0.3344(9) 0.9929(8) 0.047(5) Uiso 1 d . . . C52 C 0.9188(12) 0.2902(11) 1.0089(10) 0.072(7) Uiso 1 d . . . C53 C 0.9837(15) 0.2887(13) 0.9967(12) 0.094(9) Uiso 1 d . . . C54 C 1.0093(13) 0.3340(12) 0.9722(10) 0.075(7) Uiso 1 d . . . C55 C 0.9749(12) 0.3789(11) 0.9553(10) 0.069(6) Uiso 1 d . . . C56 C 0.9117(11) 0.3773(10) 0.9666(9) 0.059(6) Uiso 1 d . . . C57 C 1.114(2) 0.287(2) 0.9725(18) 0.150(15) Uiso 1 d . . . C61 C 0.7498(11) 0.2965(10) 1.1172(9) 0.059(6) Uiso 1 d . . . C62 C 0.7806(13) 0.3370(11) 1.1621(10) 0.074(7) Uiso 1 d . . . C63 C 0.7806(12) 0.3204(11) 1.2162(10) 0.069(6) Uiso 1 d . . . C64 C 0.7474(13) 0.2671(12) 1.2193(11) 0.075(7) Uiso 1 d . . . C65 C 0.7176(14) 0.2248(13) 1.1786(11) 0.085(8) Uiso 1 d . . . C66 C 0.7175(13) 0.2395(11) 1.1204(10) 0.074(7) Uiso 1 d . . . C67 C 0.7164(19) 0.1989(17) 1.2783(15) 0.123(11) Uiso 1 d . . . C71 C 0.7566(10) 0.4613(9) 0.9336(8) 0.048(5) Uiso 1 d . . . C72 C 0.8082(12) 0.5046(11) 0.9609(10) 0.072(7) Uiso 1 d . . . C73 C 0.8386(13) 0.5478(12) 0.9336(11) 0.080(7) Uiso 1 d . . . C74 C 0.8152(14) 0.5450(12) 0.8842(11) 0.080(7) Uiso 1 d . . . C75 C 0.7634(17) 0.5036(15) 0.8514(13) 0.107(10) Uiso 1 d . . . C76 C 0.7322(14) 0.4589(12) 0.8796(11) 0.083(7) Uiso 1 d . . . C77 C 0.895(3) 0.626(3) 0.878(2) 0.20(2) Uiso 1 d . . . C81 C 0.6207(10) 0.4211(9) 1.0595(8) 0.053(5) Uiso 1 d . . . C82 C 0.6378(11) 0.4231(10) 1.1162(9) 0.061(6) Uiso 1 d . . . C83 C 0.5879(12) 0.4371(10) 1.1450(9) 0.067(6) Uiso 1 d . . . C84 C 0.5291(11) 0.4535(10) 1.1202(9) 0.063(6) Uiso 1 d . . . C85 C 0.5155(12) 0.4558(11) 1.0680(10) 0.068(6) Uiso 1 d . . . C86 C 0.5608(12) 0.4385(10) 1.0351(9) 0.065(6) Uiso 1 d . . . C87 C 0.4159(16) 0.4700(14) 1.1302(13) 0.101(9) Uiso 1 d . . . C91 C 0.732(2) -0.2640(19) 0.7701(13) 0.053(7) Uiso 0.46(3) d PGD B 1 C92 C 0.744(3) -0.326(2) 0.7633(14) 0.096(12) Uiso 0.46(3) d PGD B 1 C93 C 0.737(3) -0.3541(14) 0.7061(15) 0.101(14) Uiso 0.46(3) d PGD B 1 C94 C 0.7153(17) -0.3271(14) 0.6659(13) 0.089(12) Uiso 0.46(3) d PGD B 1 C95 C 0.707(2) -0.2672(15) 0.6706(14) 0.092(11) Uiso 0.46(3) d PGD B 1 C96 C 0.702(3) -0.2438(17) 0.7256(16) 0.069(8) Uiso 0.46(3) d PGD B 1 O9 O 0.730(3) -0.3527(19) 0.6121(14) 0.147(13) Uiso 0.46(3) d PGD B 1 C97 C 0.715(3) -0.316(3) 0.5677(13) 0.38(5) Uiso 1 d G B 1 C91' C 0.721(2) -0.271(2) 0.7740(14) 0.053(7) Uiso 0.54(3) d PD B 2 C92' C 0.768(3) -0.315(2) 0.7748(14) 0.096(12) Uiso 0.54(3) d PD B 2 C93' C 0.776(3) -0.340(2) 0.7200(15) 0.101(14) Uiso 0.54(3) d PD B 2 C94' C 0.759(3) -0.3134(18) 0.6788(14) 0.089(12) Uiso 0.54(3) d PD B 2 C95' C 0.729(3) -0.2626(19) 0.6788(15) 0.092(11) Uiso 0.54(3) d PD B 2 C96' C 0.713(3) -0.242(2) 0.7310(16) 0.069(8) Uiso 0.54(3) d PD B 2 O9' O 0.780(3) -0.337(2) 0.6278(15) 0.147(13) Uiso 0.54(3) d PD B 2 C101 C 0.6603(10) -0.3007(9) 0.9363(8) 0.052(5) Uiso 1 d . . . C102 C 0.6056(11) -0.3042(10) 0.9610(9) 0.060(6) Uiso 1 d . . . C103 C 0.6019(12) -0.3394(11) 1.0009(10) 0.071(6) Uiso 1 d . . . C104 C 0.6569(12) -0.3713(11) 1.0166(9) 0.066(6) Uiso 1 d . . . C105 C 0.7117(12) -0.3695(11) 0.9916(10) 0.070(6) Uiso 1 d . . . C106 C 0.7116(11) -0.3342(10) 0.9490(9) 0.060(6) Uiso 1 d . . . C107 C 0.708(2) -0.4121(17) 1.0940(16) 0.127(12) Uiso 1 d . . . C111 C 0.8767(9) -0.1772(8) 0.9099(8) 0.045(5) Uiso 1 d . . . C112 C 0.8878(13) -0.2153(12) 0.8630(11) 0.080(7) Uiso 1 d . . . C113 C 0.9578(16) -0.2196(14) 0.8561(13) 0.097(9) Uiso 1 d . . . C114 C 1.0079(15) -0.1870(13) 0.8956(12) 0.091(8) Uiso 1 d . . . C115 C 1.0009(14) -0.1514(12) 0.9398(11) 0.084(8) Uiso 1 d . . . C116 C 0.9327(14) -0.1478(12) 0.9473(11) 0.083(8) Uiso 1 d . . . C117 C 1.084(3) -0.219(3) 0.850(2) 0.19(2) Uiso 1 d . . . C121 C 0.7317(11) -0.1621(10) 1.0297(9) 0.064(6) Uiso 1 d . . . C122 C 0.7051(14) -0.1111(12) 1.0527(11) 0.086(8) Uiso 1 d . . . C123 C 0.6957(16) -0.1122(14) 1.1091(13) 0.102(9) Uiso 1 d . . . C124 C 0.7125(14) -0.1579(13) 1.1348(11) 0.083(8) Uiso 1 d . . . C125 C 0.7355(13) -0.2074(11) 1.1126(10) 0.074(7) Uiso 1 d . . . C126 C 0.7445(11) -0.2095(10) 1.0590(9) 0.065(6) Uiso 1 d . . . C127 C 0.7211(14) -0.1953(13) 1.2221(11) 0.087(8) Uiso 1 d . . . C131 C 0.2802(11) -0.0722(10) 0.4054(9) 0.060(6) Uiso 1 d . . . C132 C 0.3135(11) -0.1084(10) 0.3778(9) 0.065(6) Uiso 1 d . . . C133 C 0.3282(13) -0.0972(11) 0.3257(10) 0.075(7) Uiso 1 d . . . C134 C 0.3014(14) -0.0481(12) 0.3058(11) 0.082(7) Uiso 1 d . . . C135 C 0.2671(13) -0.0117(12) 0.3340(11) 0.081(7) Uiso 1 d . . . C136 C 0.2557(13) -0.0258(12) 0.3824(11) 0.076(7) Uiso 1 d . . . C137 C 0.2939(19) 0.0112(17) 0.2327(15) 0.125(12) Uiso 1 d . . . C141 C 0.1186(10) -0.0862(9) 0.5137(8) 0.051(5) Uiso 1 d . . . C142 C 0.0666(12) -0.1185(11) 0.4746(10) 0.071(6) Uiso 1 d . . . C143 C -0.0007(15) -0.1140(13) 0.4772(12) 0.094(8) Uiso 1 d . . . C144 C -0.0095(15) -0.0762(13) 0.5232(12) 0.090(8) Uiso 1 d . . . C145 C 0.0377(13) -0.0416(11) 0.5632(10) 0.074(7) Uiso 1 d . . . C146 C 0.1064(11) -0.0473(10) 0.5577(9) 0.060(6) Uiso 1 d . . . C147 C -0.0995(17) -0.0463(16) 0.5691(14) 0.113(10) Uiso 1 d . . . C151 C 0.3927(13) -0.1999(13) 0.4805(12) 0.055(7) Uiso 0.78(2) d PD C 1 C152 C 0.3750(16) -0.2383(14) 0.4343(11) 0.063(8) Uiso 0.78(2) d PD C 1 C153 C 0.429(2) -0.262(2) 0.4114(18) 0.110(13) Uiso 0.78(2) d PD C 1 C154 C 0.494(2) -0.2413(19) 0.4415(18) 0.098(12) Uiso 0.78(2) d PD C 1 C155 C 0.509(2) -0.220(2) 0.4844(18) 0.108(13) Uiso 0.78(2) d PD C 1 C156 C 0.4576(16) -0.1853(16) 0.5041(13) 0.075(9) Uiso 0.78(2) d PD C 1 O15 O 0.5501(16) -0.2748(15) 0.4184(14) 0.135(11) Uiso 0.78(2) d PD C 1 C157 C 0.538(4) -0.308(4) 0.365(4) 0.21(3) Uiso 0.78(2) d PD C 1 C171 C 0.376(4) -0.212(4) 0.469(4) 0.055(7) Uiso 0.22(2) d PD C 2 C172 C 0.343(3) -0.259(4) 0.432(3) 0.063(8) Uiso 0.22(2) d PD C 2 C173 C 0.385(4) -0.287(6) 0.398(4) 0.110(13) Uiso 0.22(2) d PD C 2 C174 C 0.454(4) -0.273(5) 0.419(3) 0.098(12) Uiso 0.22(2) d PD C 2 C175 C 0.477(5) -0.262(5) 0.464(3) 0.108(13) Uiso 0.22(2) d PD C 2 C176 C 0.440(4) -0.217(5) 0.492(3) 0.075(9) Uiso 0.22(2) d PD C 2 O17 O 0.498(5) -0.309(5) 0.383(4) 0.135(11) Uiso 0.22(2) d PD C 2 C177 C 0.559(12) -0.282(9) 0.372(13) 0.21(3) Uiso 0.22(2) d PD C 2 C161 C 0.1981(12) -0.2423(10) 0.5483(11) 0.050(6) Uiso 0.69(4) d PGD D 1 C162 C 0.1357(13) -0.2451(10) 0.5240(12) 0.078(10) Uiso 0.69(4) d PGD D 1 C163 C 0.0857(10) -0.2869(11) 0.5335(13) 0.110(13) Uiso 0.69(4) d PGD D 1 C164 C 0.1143(11) -0.3334(9) 0.5661(11) 0.100(13) Uiso 0.69(4) d PGD D 1 C165 C 0.1772(12) -0.3321(11) 0.5862(12) 0.101(13) Uiso 0.69(4) d PGD D 1 C166 C 0.2180(11) -0.2804(12) 0.5787(12) 0.085(9) Uiso 0.69(4) d PGD D 1 O16 O 0.0616(14) -0.3817(12) 0.5692(16) 0.141(12) Uiso 0.69(4) d PGD D 1 C167 C 0.0038(19) -0.4400(15) 0.515(2) 0.27(5) Uiso 0.69(4) d PG D 1 C181 C 0.209(3) -0.240(2) 0.561(2) 0.050(6) Uiso 0.31(4) d PGD D 2 C182 C 0.145(3) -0.237(2) 0.549(3) 0.078(10) Uiso 0.31(4) d PGD D 2 C183 C 0.097(2) -0.279(2) 0.561(3) 0.110(13) Uiso 0.31(4) d PGD D 2 C184 C 0.130(2) -0.320(2) 0.598(2) 0.100(13) Uiso 0.31(4) d PGD D 2 C185 C 0.193(2) -0.319(2) 0.612(3) 0.101(13) Uiso 0.31(4) d PGD D 2 C186 C 0.232(2) -0.280(3) 0.587(3) 0.085(9) Uiso 0.31(4) d PGD D 2 O18 O 0.079(3) -0.371(2) 0.602(3) 0.141(12) Uiso 0.31(4) d PGD D 2 C187 C 0.003(3) -0.375(3) 0.548(4) 0.15(5) Uiso 0.31(4) d PG D 2 C311 C 0.390(2) 0.432(2) 0.581(2) 0.155(16) Uiso 1 d . . . C312 C 0.454(6) 0.448(5) 0.547(4) 0.40(6) Uiso 1 d . . . C321 C 0.126(2) 0.2900(17) 0.7864(16) 0.126(12) Uiso 1 d . . . C322 C 0.060(5) 0.275(4) 0.812(4) 0.35(5) Uiso 1 d . . . C331 C 0.8228(16) 0.3509(14) 0.8455(13) 0.097(9) Uiso 1 d . . . C332 C 0.864(3) 0.374(2) 0.810(2) 0.19(2) Uiso 1 d . . . C341 C 0.5672(11) 0.2834(9) 1.0990(9) 0.056(5) Uiso 1 d . . . C342 C 0.5379(12) 0.2811(11) 1.1484(10) 0.073(7) Uiso 1 d . . . N25 N 0.8048(9) -0.1344(8) 0.7962(8) 0.068(5) Uiso 1 d G . . C351 C 0.8296(16) -0.1265(17) 0.7612(11) 0.139(14) Uiso 1 d G . . C352 C 0.886(3) -0.130(4) 0.729(3) 0.37(5) Uiso 1 d G . . C361 C 0.5495(12) -0.1754(10) 0.9964(10) 0.067(6) Uiso 1 d . . . C362 C 0.5107(15) -0.1779(14) 1.0384(12) 0.098(9) Uiso 1 d . . . C381 C 0.1450(16) -0.1424(14) 0.6489(12) 0.095(9) Uiso 1 d . . . C382 C 0.097(3) -0.178(3) 0.677(2) 0.20(2) Uiso 1 d . . . C371 C 0.4613(11) -0.0533(10) 0.4500(9) 0.059(6) Uiso 1 d . . . C372 C 0.5004(13) -0.0492(12) 0.4077(11) 0.080(7) Uiso 1 d . . . N1S N 0.395(2) 0.076(2) 0.4442(19) 0.206(17) Uiso 1 d . . . C1S C 0.348(3) 0.120(3) 0.422(2) 0.20(2) Uiso 1 d . . . C2S C 0.306(3) 0.145(3) 0.413(2) 0.19(2) Uiso 1 d . . . N2S N -0.130(3) -0.240(2) 0.489(2) 0.107(16) Uiso 0.50 d P . . C3S C -0.100(3) -0.232(3) 0.537(3) 0.089(16) Uiso 0.50 d P . . C4S C -0.087(4) -0.216(4) 0.582(4) 0.13(3) Uiso 0.50 d P . . N3S N 0.921(3) -0.012(3) 0.904(3) 0.13(2) Uiso 0.50 d P . . C5S C 0.909(5) 0.001(4) 0.955(4) 0.16(3) Uiso 0.50 d P . . C6S C 0.884(4) 0.000(4) 1.014(3) 0.14(3) Uiso 0.50 d P . . N4S N 0.862(3) 0.198(2) 0.883(2) 0.106(16) Uiso 0.50 d P . . C7S C 0.912(6) 0.211(5) 0.867(5) 0.18(4) Uiso 0.50 d P . . C8S C 0.890(6) 0.242(6) 0.818(5) 0.22(5) Uiso 0.50 d P . . N6S N 0.526(4) 0.158(3) 0.733(3) 0.10(2) Uiso 0.30 d PG . . C11S C 0.538(5) 0.140(5) 0.784(3) 0.17(6) Uiso 0.30 d PG . . C12S C 0.445(6) -0.155(5) 1.166(3) 0.11(3) Uiso 0.30 d PG . . 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 0.0496(9) 0.0477(9) 0.0500(10) 0.0093(7) 0.0116(8) 0.0101(8) Rh2 0.0446(9) 0.0496(10) 0.0511(10) 0.0090(7) 0.0104(8) 0.0099(8) Rh3 0.0410(8) 0.0418(9) 0.0509(9) 0.0146(7) 0.0150(7) 0.0072(7) Rh4 0.0431(9) 0.0399(9) 0.0504(9) 0.0132(7) 0.0141(7) 0.0077(7) Rh5 0.0422(9) 0.0437(9) 0.0501(9) 0.0156(7) 0.0127(7) 0.0109(7) Rh6 0.0449(9) 0.0428(9) 0.0464(9) 0.0178(7) 0.0130(7) 0.0113(7) Rh7 0.0399(8) 0.0456(9) 0.0392(8) 0.0126(7) 0.0121(7) 0.0070(7) Rh8 0.0413(8) 0.0465(9) 0.0404(9) 0.0112(7) 0.0116(7) 0.0048(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 N1 2.027(17) . Y Rh1 N3 2.042(17) . Y Rh1 O201 2.049(14) . Y Rh1 O203 2.075(14) . Y Rh1 N21 2.16(2) . Y Rh1 Rh2 2.432(2) . Y Rh2 N4 2.012(17) . Y Rh2 N2 2.015(15) . Y Rh2 O202 2.029(13) . Y Rh2 O204 2.057(14) . Y Rh2 N22 2.18(2) . Y Rh3 N7 1.991(16) . Y Rh3 N5 2.027(17) . Y Rh3 O205 2.043(13) . Y Rh3 O207 2.076(13) . Y Rh3 N23 2.26(2) . Y Rh3 Rh4 2.448(2) . Y Rh4 N8 2.005(16) . Y Rh4 N6 2.014(16) . Y Rh4 O208 2.050(13) . Y Rh4 O206 2.060(14) . Y Rh4 N24 2.253(16) . Y Rh5 N9 2.018(16) . Y Rh5 N11 2.020(16) . Y Rh5 O211 2.053(13) . Y Rh5 O209 2.091(14) . Y Rh5 N25 2.24(2) . Y Rh5 Rh6 2.427(2) . Y Rh6 N12 1.991(16) . Y Rh6 N10 2.020(15) . Y Rh6 O210 2.049(13) . Y Rh6 O212 2.078(13) . Y Rh6 N26 2.236(17) . Y Rh7 N15 1.986(16) . Y Rh7 N13 2.043(15) . Y Rh7 O213 2.050(12) . Y Rh7 O215 2.055(13) . Y Rh7 N27 2.256(17) . Y Rh7 Rh8 2.439(2) . Y Rh8 N14 2.017(15) . Y Rh8 N16 2.040(16) . Y Rh8 O216 2.058(12) . Y Rh8 O214 2.071(13) . Y Rh8 N28 2.246(19) . Y N1 C1 1.35(3) . ? N1 C11 1.45(2) . ? N2 C1 1.35(2) . ? N2 C21 1.43(3) . ? N3 C2 1.32(3) . ? N3 C31' 1.36(4) . ? N3 C31 1.45(3) . ? N4 C2 1.38(3) . ? N4 C41 1.45(3) . ? N5 C3 1.31(2) . ? N5 C51 1.42(2) . ? N6 C3 1.34(2) . ? N6 C61 1.43(3) . ? N7 C4 1.34(2) . ? N7 C71 1.44(2) . ? N8 C4 1.35(2) . ? N8 C81 1.44(3) . ? N9 C5 1.32(2) . ? N9 C91' 1.36(3) . ? N9 C91 1.50(4) . ? N10 C5 1.37(2) . ? N10 C101 1.45(2) . ? N11 C6 1.37(2) . ? N11 C111 1.40(2) . ? N12 C6 1.31(2) . ? N12 C121 1.43(3) . ? N13 C7 1.33(2) . ? N13 C131 1.44(3) . ? N14 C7 1.30(2) . ? N14 C141 1.45(2) . ? N15 C8 1.36(2) . ? N15 C151 1.45(3) . ? N15 C171 1.52(6) . ? N16 C8 1.32(2) . ? N16 C181 1.41(4) . ? N16 C161 1.46(2) . ? N21 C311 1.01(5) . ? N22 C321 1.05(4) . ? N23 C331 1.13(3) . ? N24 C341 1.13(2) . ? N26 C361 1.13(3) . ? N27 C371 1.13(2) . ? N28 C381 1.08(3) . ? O201 C201 1.29(2) . ? O202 C201 1.23(2) . ? O203 C211 1.30(2) . ? O204 C211 1.23(2) . ? O205 C220 1.26(2) . ? O206 C220 1.29(2) . ? O207 C221 1.28(2) . ? O208 C221 1.24(2) . ? O209 C230 1.29(2) . ? O210 C230 1.28(2) . ? O211 C231 1.24(2) . ? O212 C231 1.31(2) . ? O213 C240 1.27(2) . ? O214 C240 1.29(2) . ? O215 C210 1.28(2) . ? O216 C210 1.27(2) . ? O1 C17 1.41(4) . ? O1 C14 1.45(3) . ? O2 C27 1.39(3) . ? O2 C24 1.42(3) . ? O4 C44 1.43(3) . ? O4 C47 1.47(4) . ? O5 C54 1.46(3) . ? O5 C57 1.48(5) . ? O6 C64 1.44(3) . ? O6 C67 1.48(4) . ? O7 C74 1.47(3) . ? O7 C77 1.48(6) . ? O8 C84 1.42(3) . ? O8 C87 1.46(3) . ? O10 C107 1.42(4) . ? O10 C104 1.43(3) . ? O11 C117 1.28(5) . ? O11 C114 1.43(3) . ? O12 C124 1.43(3) . ? O12 C127 1.45(3) . ? O13 C134 1.40(3) . ? O13 C137 1.48(4) . ? O14 C147 1.44(4) . ? O14 C144 1.45(3) . ? C201 C202 1.49(3) . ? C202 C203 1.57(3) . ? C202 C207 1.58(3) . ? C202 C208 1.58(3) . ? C203 C205 1.60(3) . ? C203 C204 1.60(3) . ? C204 C207 1.53(3) . ? C204 C206 1.56(3) . ? C205 C208 1.52(3) . ? C205 C206 1.56(3) . ? C206 C210 1.49(3) . ? C206 C209 1.55(3) . ? C207 C209 1.54(3) . ? C208 C209 1.53(3) . ? C211 C212 1.48(3) . ? C212 C213 1.53(3) . ? C212 C216 1.58(3) . ? C212 C215 1.62(3) . ? C213 C217 1.56(3) . ? C213 C214 1.62(4) . ? C214 C218 1.56(3) . ? C214 C215 1.62(4) . ? C215 C219 1.59(3) . ? C216 C217 1.52(3) . ? C216 C219 1.54(3) . ? C217 C218 1.57(3) . ? C218 C220 1.47(3) . ? C218 C219 1.56(3) . ? C221 C222 1.42(3) . ? C222 C225 1.56(3) . ? C222 C226 1.58(3) . ? C222 C223 1.59(3) . ? C223 C227 1.51(4) . ? C223 C224 1.51(4) . ? C224 C225 1.51(3) . ? C224 C228 1.54(3) . ? C225 C229 1.57(3) . ? C226 C229 1.52(3) . ? C226 C227 1.60(3) . ? C227 C228 1.59(3) . ? C228 C230 1.48(3) . ? C228 C229 1.54(3) . ? C231 C232 1.50(3) . ? C232 C236 1.56(3) . ? C232 C235 1.56(3) . ? C232 C233 1.58(3) . ? C233 C237 1.49(3) . ? C233 C234 1.55(3) . ? C234 C238 1.61(3) . ? C234 C235 1.62(3) . ? C235 C239 1.53(3) . ? C236 C239 1.54(3) . ? C236 C237 1.55(3) . ? C237 C238 1.57(3) . ? C238 C240 1.44(3) . ? C238 C239 1.61(3) . ? C11 C16 1.36(3) . ? C11 C12 1.42(3) . ? C12 C13 1.35(3) . ? C13 C14 1.37(4) . ? C14 C15 1.40(4) . ? C15 C16 1.37(3) . ? C21 C26 1.39(3) . ? C21 C22 1.42(3) . ? C22 C23 1.35(3) . ? C23 C24 1.39(4) . ? C24 C25 1.40(3) . ? C25 C26 1.40(3) . ? C31 C32 1.22(5) . ? C31 C36 1.45(5) . ? C32 C33 1.44(5) . ? C33 C34 1.13(4) . ? C34 C35 1.55(6) . ? C34 O3 1.58(4) . ? C35 C36 1.35(6) . ? O3 C37 1.53(8) . ? C31' C32' 1.22(5) . ? C31' C36' 1.45(5) . ? C32' C33' 1.44(5) . ? C33' C34' 1.13(5) . ? C34' C35' 1.55(6) . ? C34' O3' 1.58(5) . ? C35' C36' 1.35(6) . ? O3' C37' 1.52(8) . ? C41 C46 1.35(3) . ? C41 C42 1.36(3) . ? C42 C43 1.41(4) . ? C43 C44 1.38(4) . ? C44 C45 1.42(4) . ? C45 C46 1.35(3) . ? C51 C52 1.38(3) . ? C51 C56 1.40(3) . ? C52 C53 1.42(4) . ? C53 C54 1.37(4) . ? C54 C55 1.36(3) . ? C55 C56 1.37(3) . ? C61 C62 1.37(3) . ? C61 C66 1.41(3) . ? C62 C63 1.46(3) . ? C63 C64 1.34(3) . ? C64 C65 1.32(3) . ? C65 C66 1.55(4) . ? C71 C76 1.36(3) . ? C71 C72 1.38(3) . ? C72 C73 1.42(3) . ? C73 C74 1.24(3) . ? C74 C75 1.40(4) . ? C75 C76 1.47(4) . ? C81 C86 1.38(3) . ? C81 C82 1.41(3) . ? C82 C83 1.40(3) . ? C83 C84 1.35(3) . ? C84 C85 1.31(3) . ? C85 C86 1.41(3) . ? C91 C96 1.3325 . ? C91 C92 1.4553 . ? C92 C93 1.4820 . ? C93 C94 1.2790 . ? C94 C95 1.3786 . ? C94 O9 1.5078 . ? C95 C96 1.4562 . ? O9 C97 1.4760 . ? C91' C96' 1.327(18) . ? C91' C92' 1.458(18) . ? C92' C93' 1.479(18) . ? C93' C94' 1.280(18) . ? C94' C95' 1.366(18) . ? C94' O9' 1.495(18) . ? C95' C96' 1.453(18) . ? C101 C106 1.37(3) . ? C101 C102 1.38(3) . ? C102 C103 1.37(3) . ? C103 C104 1.42(3) . ? C104 C105 1.39(3) . ? C105 C106 1.42(3) . ? C111 C116 1.39(3) . ? C111 C112 1.45(3) . ? C112 C113 1.49(4) . ? C113 C114 1.37(4) . ? C114 C115 1.34(4) . ? C115 C116 1.45(4) . ? C121 C126 1.40(3) . ? C121 C122 1.44(3) . ? C122 C123 1.48(4) . ? C123 C124 1.33(4) . ? C124 C125 1.36(3) . ? C125 C126 1.40(3) . ? C131 C132 1.34(3) . ? C131 C136 1.36(3) . ? C132 C133 1.45(3) . ? C133 C134 1.40(4) . ? C134 C135 1.36(3) . ? C135 C136 1.36(3) . ? C141 C142 1.38(3) . ? C141 C146 1.41(3) . ? C142 C143 1.40(4) . ? C143 C144 1.41(4) . ? C144 C145 1.36(3) . ? C145 C146 1.45(3) . ? C151 C152 1.33(4) . ? C151 C156 1.34(4) . ? C152 C153 1.47(5) . ? C153 C154 1.40(6) . ? C154 C155 1.11(5) . ? C154 O15 1.59(5) . ? C155 C156 1.50(5) . ? O15 C157 1.44(8) . ? C171 C176 1.34(4) . ? C171 C172 1.35(4) . ? C172 C173 1.48(5) . ? C173 C174 1.41(6) . ? C174 C175 1.11(5) . ? C174 O17 1.59(5) . ? C175 C176 1.51(5) . ? O17 C177 1.44(9) . ? C161 C166 1.2732 . ? C161 C162 1.2965 . ? C162 C163 1.3947 . ? C163 C164 1.5114 . ? C164 C165 1.2843 . ? C164 O16 1.4728 . ? C165 C166 1.4176 . ? O16 C167 1.9127 . ? C181 C186 1.2834 . ? C181 C182 1.2971 . ? C182 C183 1.3891 . ? C183 C184 1.5264 . ? C184 C185 1.2738 . ? C184 O18 1.4808 . ? C185 C186 1.4181 . ? O18 C187 1.8421 . ? C311 C312 1.73(11) . ? C321 C322 1.63(10) . ? C331 C332 1.45(6) . ? C341 C342 1.49(3) . ? N25 C351 1.1255 . ? C351 C352 1.5290 . ? C361 C362 1.45(4) . ? C381 C382 1.52(6) . ? C371 C372 1.46(3) . ? N1S C1S 1.55(7) . ? C1S C2S 1.07(7) . ? N2S C3S 1.21(7) . ? C3S C4S 1.14(8) . ? N3S C5S 1.36(10) . ? C5S C6S 1.67(12) . ? N4S C7S 1.20(11) . ? C7S C8S 1.51(14) . ? N6S C11S 1.3939 . ? C11S C12S 1.25(16) 2_657 ? C12S C11S 1.25(18) 2_657 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Rh1 N3 89.8(7) . . ? N1 Rh1 O201 173.4(6) . . ? N3 Rh1 O201 92.2(6) . . ? N1 Rh1 O203 91.0(6) . . ? N3 Rh1 O203 175.0(6) . . ? O201 Rh1 O203 86.6(5) . . ? N1 Rh1 N21 98.0(7) . . ? N3 Rh1 N21 96.3(7) . . ? O201 Rh1 N21 88.1(7) . . ? O203 Rh1 N21 88.4(7) . . ? N1 Rh1 Rh2 87.1(5) . . ? N3 Rh1 Rh2 88.0(5) . . ? O201 Rh1 Rh2 86.6(4) . . ? O203 Rh1 Rh2 87.1(4) . . ? N21 Rh1 Rh2 173.3(6) . . ? N4 Rh2 N2 92.4(6) . . ? N4 Rh2 O202 89.6(6) . . ? N2 Rh2 O202 174.5(6) . . ? N4 Rh2 O204 173.2(6) . . ? N2 Rh2 O204 89.8(6) . . ? O202 Rh2 O204 87.6(5) . . ? N4 Rh2 N22 97.6(7) . . ? N2 Rh2 N22 93.4(7) . . ? O202 Rh2 N22 91.4(7) . . ? O204 Rh2 N22 88.6(7) . . ? N4 Rh2 Rh1 87.2(5) . . ? N2 Rh2 Rh1 88.8(4) . . ? O202 Rh2 Rh1 86.2(4) . . ? O204 Rh2 Rh1 86.5(4) . . ? N22 Rh2 Rh1 174.6(6) . . ? N7 Rh3 N5 92.2(7) . . ? N7 Rh3 O205 88.1(6) . . ? N5 Rh3 O205 174.8(6) . . ? N7 Rh3 O207 174.7(6) . . ? N5 Rh3 O207 88.6(6) . . ? O205 Rh3 O207 90.7(5) . . ? N7 Rh3 N23 94.8(7) . . ? N5 Rh3 N23 96.5(7) . . ? O205 Rh3 N23 88.7(6) . . ? O207 Rh3 N23 90.3(6) . . ? N7 Rh3 Rh4 88.2(5) . . ? N5 Rh3 Rh4 88.0(5) . . ? O205 Rh3 Rh4 86.8(4) . . ? O207 Rh3 Rh4 86.6(4) . . ? N23 Rh3 Rh4 174.5(5) . . ? N8 Rh4 N6 90.9(7) . . ? N8 Rh4 O208 175.3(6) . . ? N6 Rh4 O208 90.2(6) . . ? N8 Rh4 O206 88.7(6) . . ? N6 Rh4 O206 175.8(6) . . ? O208 Rh4 O206 89.9(5) . . ? N8 Rh4 N24 94.3(6) . . ? N6 Rh4 N24 96.5(6) . . ? O208 Rh4 N24 90.2(5) . . ? O206 Rh4 N24 87.7(6) . . ? N8 Rh4 Rh3 88.3(5) . . ? N6 Rh4 Rh3 87.7(5) . . ? O208 Rh4 Rh3 87.1(4) . . ? O206 Rh4 Rh3 88.1(4) . . ? N24 Rh4 Rh3 175.0(4) . . ? N9 Rh5 N11 92.4(6) . . ? N9 Rh5 O211 90.3(6) . . ? N11 Rh5 O211 174.2(6) . . ? N9 Rh5 O209 174.8(6) . . ? N11 Rh5 O209 89.4(6) . . ? O211 Rh5 O209 87.5(5) . . ? N9 Rh5 N25 96.2(7) . . ? N11 Rh5 N25 96.9(7) . . ? O211 Rh5 N25 88.0(6) . . ? O209 Rh5 N25 88.4(6) . . ? N9 Rh5 Rh6 87.8(5) . . ? N11 Rh5 Rh6 87.9(4) . . ? O211 Rh5 Rh6 87.0(4) . . ? O209 Rh5 Rh6 87.4(4) . . ? N25 Rh5 Rh6 173.7(5) . . ? N12 Rh6 N10 88.2(6) . . ? N12 Rh6 O210 91.9(6) . . ? N10 Rh6 O210 174.3(6) . . ? N12 Rh6 O212 174.6(6) . . ? N10 Rh6 O212 93.3(6) . . ? O210 Rh6 O212 86.1(5) . . ? N12 Rh6 N26 95.5(6) . . ? N10 Rh6 N26 98.9(6) . . ? O210 Rh6 N26 86.8(6) . . ? O212 Rh6 N26 89.5(5) . . ? N12 Rh6 Rh5 88.0(5) . . ? N10 Rh6 Rh5 87.7(4) . . ? O210 Rh6 Rh5 86.6(4) . . ? O212 Rh6 Rh5 86.8(4) . . ? N26 Rh6 Rh5 172.6(4) . . ? N15 Rh7 N13 91.6(6) . . ? N15 Rh7 O213 88.6(6) . . ? N13 Rh7 O213 174.6(5) . . ? N15 Rh7 O215 174.6(6) . . ? N13 Rh7 O215 88.4(5) . . ? O213 Rh7 O215 90.9(5) . . ? N15 Rh7 N27 96.3(6) . . ? N13 Rh7 N27 95.5(6) . . ? O213 Rh7 N27 89.8(5) . . ? O215 Rh7 N27 89.0(5) . . ? N15 Rh7 Rh8 87.7(5) . . ? N13 Rh7 Rh8 87.7(4) . . ? O213 Rh7 Rh8 86.9(3) . . ? O215 Rh7 Rh8 87.0(4) . . ? N27 Rh7 Rh8 174.8(4) . . ? N14 Rh8 N16 91.9(6) . . ? N14 Rh8 O216 87.5(6) . . ? N16 Rh8 O216 175.1(6) . . ? N14 Rh8 O214 174.2(6) . . ? N16 Rh8 O214 89.5(6) . . ? O216 Rh8 O214 90.6(5) . . ? N14 Rh8 N28 96.6(6) . . ? N16 Rh8 N28 92.4(6) . . ? O216 Rh8 N28 92.5(6) . . ? O214 Rh8 N28 88.9(6) . . ? N14 Rh8 Rh7 87.6(4) . . ? N16 Rh8 Rh7 87.6(5) . . ? O216 Rh8 Rh7 87.5(4) . . ? O214 Rh8 Rh7 86.8(4) . . ? N28 Rh8 Rh7 175.7(4) . . ? C1 N1 C11 114.9(17) . . ? C1 N1 Rh1 121.7(14) . . ? C11 N1 Rh1 123.4(13) . . ? C1 N2 C21 113.4(17) . . ? C1 N2 Rh2 120.1(13) . . ? C21 N2 Rh2 125.7(13) . . ? C2 N3 C31' 107(3) . . ? C2 N3 C31 119(2) . . ? C31' N3 C31 13(4) . . ? C2 N3 Rh1 120.8(14) . . ? C31' N3 Rh1 131(3) . . ? C31 N3 Rh1 120(2) . . ? C2 N4 C41 115.6(17) . . ? C2 N4 Rh2 121.4(14) . . ? C41 N4 Rh2 122.8(13) . . ? C3 N5 C51 114.4(17) . . ? C3 N5 Rh3 121.5(13) . . ? C51 N5 Rh3 122.2(13) . . ? C3 N6 C61 114.2(17) . . ? C3 N6 Rh4 121.8(13) . . ? C61 N6 Rh4 123.8(13) . . ? C4 N7 C71 114.7(17) . . ? C4 N7 Rh3 121.8(13) . . ? C71 N7 Rh3 123.5(13) . . ? C4 N8 C81 117.4(17) . . ? C4 N8 Rh4 120.4(13) . . ? C81 N8 Rh4 119.1(13) . . ? C5 N9 C91' 114(2) . . ? C5 N9 C91 124(2) . . ? C91' N9 C91 11(3) . . ? C5 N9 Rh5 119.7(14) . . ? C91' N9 Rh5 126(2) . . ? C91 N9 Rh5 117(2) . . ? C5 N10 C101 114.4(16) . . ? C5 N10 Rh6 118.9(13) . . ? C101 N10 Rh6 123.8(12) . . ? C6 N11 C111 115.7(16) . . ? C6 N11 Rh5 118.9(12) . . ? C111 N11 Rh5 124.7(13) . . ? C6 N12 C121 114.0(17) . . ? C6 N12 Rh6 122.1(13) . . ? C121 N12 Rh6 123.9(14) . . ? C7 N13 C131 117.5(16) . . ? C7 N13 Rh7 119.0(12) . . ? C131 N13 Rh7 121.0(13) . . ? C7 N14 C141 115.6(16) . . ? C7 N14 Rh8 121.4(13) . . ? C141 N14 Rh8 122.9(12) . . ? C8 N15 C151 114.0(19) . . ? C8 N15 C171 102(4) . . ? C151 N15 C171 17(3) . . ? C8 N15 Rh7 123.2(13) . . ? C151 N15 Rh7 122.8(16) . . ? C171 N15 Rh7 133(4) . . ? C8 N16 C181 115(3) . . ? C8 N16 C161 113.4(17) . . ? C181 N16 C161 14(3) . . ? C8 N16 Rh8 121.1(14) . . ? C181 N16 Rh8 121(3) . . ? C161 N16 Rh8 125.3(14) . . ? C311 N21 Rh1 177(3) . . ? C321 N22 Rh2 176(3) . . ? C331 N23 Rh3 173(2) . . ? C341 N24 Rh4 164.2(16) . . ? C361 N26 Rh6 169.6(17) . . ? C371 N27 Rh7 167.5(16) . . ? C381 N28 Rh8 171(2) . . ? C201 O201 Rh1 118.5(12) . . ? C201 O202 Rh2 122.1(12) . . ? C211 O203 Rh1 117.3(13) . . ? C211 O204 Rh2 119.7(14) . . ? C220 O205 Rh3 120.7(12) . . ? C220 O206 Rh4 117.9(12) . . ? C221 O207 Rh3 120.3(12) . . ? C221 O208 Rh4 121.9(12) . . ? C230 O209 Rh5 116.9(12) . . ? C230 O210 Rh6 119.9(12) . . ? C231 O211 Rh5 120.0(13) . . ? C231 O212 Rh6 118.0(12) . . ? C240 O213 Rh7 122.0(12) . . ? C240 O214 Rh8 120.3(12) . . ? C210 O215 Rh7 119.2(11) . . ? C210 O216 Rh8 118.7(11) . . ? C17 O1 C14 115(3) . . ? C27 O2 C24 121(2) . . ? C44 O4 C47 109(2) . . ? C54 O5 C57 116(3) . . ? C64 O6 C67 110(2) . . ? C74 O7 C77 107(3) . . ? C84 O8 C87 116(2) . . ? C107 O10 C104 113(2) . . ? C117 O11 C114 111(3) . . ? C124 O12 C127 116(2) . . ? C134 O13 C137 113(2) . . ? C147 O14 C144 117(2) . . ? O202 C201 O201 123.3(18) . . ? O202 C201 C202 118.2(17) . . ? O201 C201 C202 118.5(17) . . ? C201 C202 C203 120.0(18) . . ? C201 C202 C207 133.7(19) . . ? C203 C202 C207 90.2(16) . . ? C201 C202 C208 122.4(18) . . ? C203 C202 C208 90.8(17) . . ? C207 C202 C208 88.0(16) . . ? C202 C203 C205 87.4(16) . . ? C202 C203 C204 88.5(17) . . ? C205 C203 C204 87.5(17) . . ? C207 C204 C206 91.9(17) . . ? C207 C204 C203 90.6(17) . . ? C206 C204 C203 90.6(16) . . ? C208 C205 C206 93.5(17) . . ? C208 C205 C203 92.0(17) . . ? C206 C205 C203 90.7(16) . . ? C210 C206 C209 123.4(17) . . ? C210 C206 C205 124.1(17) . . ? C209 C206 C205 85.5(16) . . ? C210 C206 C204 131.9(17) . . ? C209 C206 C204 87.5(16) . . ? C205 C206 C204 90.8(16) . . ? C204 C207 C209 88.7(17) . . ? C204 C207 C202 90.7(17) . . ? C209 C207 C202 90.1(17) . . ? C205 C208 C209 87.5(18) . . ? C205 C208 C202 89.7(17) . . ? C209 C208 C202 90.3(17) . . ? C208 C209 C207 91.5(18) . . ? C208 C209 C206 93.5(18) . . ? C207 C209 C206 92.0(17) . . ? O216 C210 O215 125.7(16) . . ? O216 C210 C206 116.6(15) . . ? O215 C210 C206 117.3(15) . . ? O204 C211 O203 126(2) . . ? O204 C211 C212 120.3(19) . . ? O203 C211 C212 114.1(18) . . ? C211 C212 C213 123.0(18) . . ? C211 C212 C216 127.2(19) . . ? C213 C212 C216 91.6(17) . . ? C211 C212 C215 122.3(17) . . ? C213 C212 C215 93.7(17) . . ? C216 C212 C215 89.2(17) . . ? C212 C213 C217 88.0(18) . . ? C212 C213 C214 89.7(19) . . ? C217 C213 C214 86.3(19) . . ? C218 C214 C213 92.0(19) . . ? C218 C214 C215 90.4(19) . . ? C213 C214 C215 90.1(19) . . ? C219 C215 C212 88.0(17) . . ? C219 C215 C214 87.3(18) . . ? C212 C215 C214 86.5(17) . . ? C217 C216 C219 88.1(19) . . ? C217 C216 C212 87.5(18) . . ? C219 C216 C212 90.8(18) . . ? C216 C217 C213 92.8(19) . . ? C216 C217 C218 93.4(18) . . ? C213 C217 C218 93.6(18) . . ? C220 C218 C214 126.5(19) . . ? C220 C218 C219 128.3(18) . . ? C214 C218 C219 90.5(18) . . ? C220 C218 C217 124.8(18) . . ? C214 C218 C217 88.1(18) . . ? C219 C218 C217 85.6(17) . . ? C216 C219 C218 92.9(18) . . ? C216 C219 C215 91.8(19) . . ? C218 C219 C215 91.6(18) . . ? O205 C220 O206 125.8(18) . . ? O205 C220 C218 120.1(17) . . ? O206 C220 C218 114.1(17) . . ? O208 C221 O207 123.8(17) . . ? O208 C221 C222 120.6(17) . . ? O207 C221 C222 115.5(16) . . ? C221 C222 C225 130.9(18) . . ? C221 C222 C226 125.8(17) . . ? C225 C222 C226 86.6(16) . . ? C221 C222 C223 125.6(18) . . ? C225 C222 C223 87.4(16) . . ? C226 C222 C223 86.6(17) . . ? C227 C223 C224 90(2) . . ? C227 C223 C222 93.9(19) . . ? C224 C223 C222 89.5(19) . . ? C223 C224 C225 92(2) . . ? C223 C224 C228 92.5(19) . . ? C225 C224 C228 90.4(18) . . ? C224 C225 C222 91.0(17) . . ? C224 C225 C229 90.7(18) . . ? C222 C225 C229 92.0(17) . . ? C229 C226 C222 93.0(18) . . ? C229 C226 C227 91.4(19) . . ? C222 C226 C227 90.7(17) . . ? C223 C227 C228 90.9(19) . . ? C223 C227 C226 88.8(19) . . ? C228 C227 C226 86.4(17) . . ? C230 C228 C224 131.2(19) . . ? C230 C228 C229 122.9(19) . . ? C224 C228 C229 90.7(18) . . ? C230 C228 C227 122.8(18) . . ? C224 C228 C227 86.3(17) . . ? C229 C228 C227 91.3(18) . . ? C226 C229 C228 90.9(19) . . ? C226 C229 C225 88.3(19) . . ? C228 C229 C225 88.1(18) . . ? O210 C230 O209 124.9(18) . . ? O210 C230 C228 118.3(17) . . ? O209 C230 C228 116.0(17) . . ? O211 C231 O212 124.3(19) . . ? O211 C231 C232 117.1(18) . . ? O212 C231 C232 117.6(17) . . ? C231 C232 C236 124.5(17) . . ? C231 C232 C235 124.2(17) . . ? C236 C232 C235 90.5(16) . . ? C231 C232 C233 128.2(18) . . ? C236 C232 C233 88.1(16) . . ? C235 C232 C233 89.7(16) . . ? C237 C233 C234 94.6(19) . . ? C237 C233 C232 90.6(18) . . ? C234 C233 C232 91.8(17) . . ? C233 C234 C238 86.5(17) . . ? C233 C234 C235 88.7(18) . . ? C238 C234 C235 88.0(17) . . ? C239 C235 C232 88.5(17) . . ? C239 C235 C234 91.5(18) . . ? C232 C235 C234 89.7(16) . . ? C239 C236 C237 91.8(18) . . ? C239 C236 C232 88.6(17) . . ? C237 C236 C232 89.4(17) . . ? C233 C237 C236 91.8(19) . . ? C233 C237 C238 89.7(18) . . ? C236 C237 C238 90.4(18) . . ? C240 C238 C237 124.1(19) . . ? C240 C238 C239 127(2) . . ? C237 C238 C239 88.3(17) . . ? C240 C238 C234 126.5(19) . . ? C237 C238 C234 89.2(17) . . ? C239 C238 C234 89.4(17) . . ? C236 C239 C235 92.3(19) . . ? C236 C239 C238 89.4(17) . . ? C235 C239 C238 91.1(18) . . ? O213 C240 O214 122.3(18) . . ? O213 C240 C238 120.4(18) . . ? O214 C240 C238 117.1(18) . . ? N1 C1 N2 119.5(18) . . ? N3 C2 N4 119(2) . . ? N5 C3 N6 120.5(17) . . ? N7 C4 N8 120.6(18) . . ? N9 C5 N10 120.8(18) . . ? N12 C6 N11 120.2(17) . . ? N14 C7 N13 122.1(17) . . ? N16 C8 N15 118.3(18) . . ? C16 C11 C12 118(2) . . ? C16 C11 N1 122.2(19) . . ? C12 C11 N1 119.6(18) . . ? C13 C12 C11 121(2) . . ? C12 C13 C14 118(3) . . ? C13 C14 C15 123(3) . . ? C13 C14 O1 115(3) . . ? C15 C14 O1 122(3) . . ? C16 C15 C14 116(2) . . ? C11 C16 C15 123(2) . . ? C26 C21 C22 120(2) . . ? C26 C21 N2 122(2) . . ? C22 C21 N2 118.3(19) . . ? C23 C22 C21 122(2) . . ? C22 C23 C24 118(3) . . ? C23 C24 C25 122(3) . . ? C23 C24 O2 117(2) . . ? C25 C24 O2 121(2) . . ? C24 C25 C26 120(2) . . ? C21 C26 C25 118(2) . . ? C32 C31 C36 121(3) . . ? C32 C31 N3 127(3) . . ? C36 C31 N3 112(3) . . ? C31 C32 C33 121(4) . . ? C34 C33 C32 124(4) . . ? C33 C34 C35 115(4) . . ? C33 C34 O3 136(4) . . ? C35 C34 O3 99(3) . . ? C36 C35 C34 118(4) . . ? C35 C36 C31 116(4) . . ? C37 O3 C34 118(4) . . ? C32' C31' N3 119(4) . . ? C32' C31' C36' 118(4) . . ? N3 C31' C36' 117(4) . . ? C31' C32' C33' 119(4) . . ? C34' C33' C32' 128(5) . . ? C33' C34' C35' 115(4) . . ? C33' C34' O3' 138(5) . . ? C35' C34' O3' 99(4) . . ? C36' C35' C34' 117(5) . . ? C35' C36' C31' 116(4) . . ? C37' O3' C34' 119(4) . . ? C46 C41 C42 120(2) . . ? C46 C41 N4 119(2) . . ? C42 C41 N4 121(2) . . ? C41 C42 C43 121(3) . . ? C44 C43 C42 118(3) . . ? C43 C44 C45 120(3) . . ? C43 C44 O4 126(3) . . ? C45 C44 O4 114(2) . . ? C46 C45 C44 119(3) . . ? C41 C46 C45 122(2) . . ? C52 C51 C56 116.1(19) . . ? C52 C51 N5 118.8(19) . . ? C56 C51 N5 125.1(19) . . ? C51 C52 C53 120(2) . . ? C54 C53 C52 119(3) . . ? C55 C54 C53 124(3) . . ? C55 C54 O5 113(2) . . ? C53 C54 O5 123(3) . . ? C54 C55 C56 115(2) . . ? C55 C56 C51 126(2) . . ? C62 C61 C66 123(2) . . ? C62 C61 N6 121(2) . . ? C66 C61 N6 115.5(19) . . ? C61 C62 C63 119(2) . . ? C64 C63 C62 118(2) . . ? C65 C64 C63 127(3) . . ? C65 C64 O6 122(2) . . ? C63 C64 O6 111(2) . . ? C64 C65 C66 117(2) . . ? C61 C66 C65 116(2) . . ? C76 C71 C72 121(2) . . ? C76 C71 N7 116.9(19) . . ? C72 C71 N7 122.1(19) . . ? C71 C72 C73 122(2) . . ? C74 C73 C72 116(3) . . ? C73 C74 C75 128(3) . . ? C73 C74 O7 128(3) . . ? C75 C74 O7 104(3) . . ? C74 C75 C76 115(3) . . ? C71 C76 C75 118(3) . . ? C86 C81 C82 121(2) . . ? C86 C81 N8 120.7(19) . . ? C82 C81 N8 118.4(18) . . ? C83 C82 C81 116(2) . . ? C84 C83 C82 122(2) . . ? C85 C84 C83 122(2) . . ? C85 C84 O8 125(2) . . ? C83 C84 O8 113(2) . . ? C84 C85 C86 121(2) . . ? C81 C86 C85 119(2) . . ? C96 C91 C92 116.1 . . ? C96 C91 N9 120(3) . . ? C92 C91 N9 113(3) . . ? C91 C92 C93 114.6 . . ? C94 C93 C92 122.3 . . ? C93 C94 C95 124.2 . . ? C93 C94 O9 115.5 . . ? C95 C94 O9 114.6 . . ? C94 C95 C96 111.6 . . ? C91 C96 C95 124.1 . . ? C97 O9 C94 115.8 . . ? C96' C91' N9 122(3) . . ? C96' C91' C92' 116(2) . . ? N9 C91' C92' 116(3) . . ? C91' C92' C93' 114(2) . . ? C94' C93' C92' 121(2) . . ? C93' C94' C95' 126(2) . . ? C93' C94' O9' 117(2) . . ? C95' C94' O9' 118(2) . . ? C94' C95' C96' 113(2) . . ? C91' C96' C95' 125(2) . . ? C106 C101 C102 121(2) . . ? C106 C101 N10 120.8(18) . . ? C102 C101 N10 117.7(18) . . ? C103 C102 C101 121(2) . . ? C102 C103 C104 117(2) . . ? C105 C104 C103 122(2) . . ? C105 C104 O10 123(2) . . ? C103 C104 O10 115(2) . . ? C104 C105 C106 118(2) . . ? C101 C106 C105 120(2) . . ? C116 C111 N11 124.2(19) . . ? C116 C111 C112 118(2) . . ? N11 C111 C112 117.9(18) . . ? C111 C112 C113 119(2) . . ? C114 C113 C112 116(3) . . ? C115 C114 C113 127(3) . . ? C115 C114 O11 111(3) . . ? C113 C114 O11 122(3) . . ? C114 C115 C116 117(3) . . ? C111 C116 C115 123(2) . . ? C126 C121 N12 120(2) . . ? C126 C121 C122 121(2) . . ? N12 C121 C122 119(2) . . ? C121 C122 C123 115(2) . . ? C124 C123 C122 120(3) . . ? C123 C124 C125 125(3) . . ? C123 C124 O12 111(3) . . ? C125 C124 O12 123(3) . . ? C124 C125 C126 117(2) . . ? C121 C126 C125 121(2) . . ? C132 C131 C136 119(2) . . ? C132 C131 N13 119(2) . . ? C136 C131 N13 122(2) . . ? C131 C132 C133 122(2) . . ? C134 C133 C132 115(2) . . ? C135 C134 O13 127(3) . . ? C135 C134 C133 123(3) . . ? O13 C134 C133 110(2) . . ? C134 C135 C136 118(3) . . ? C131 C136 C135 123(2) . . ? C142 C141 C146 122(2) . . ? C142 C141 N14 121.6(19) . . ? C146 C141 N14 116.7(18) . . ? C141 C142 C143 121(2) . . ? C142 C143 C144 115(3) . . ? C145 C144 C143 129(3) . . ? C145 C144 O14 122(3) . . ? C143 C144 O14 109(3) . . ? C144 C145 C146 114(2) . . ? C141 C146 C145 120(2) . . ? C152 C151 C156 120(3) . . ? C152 C151 N15 121(2) . . ? C156 C151 N15 119(2) . . ? C151 C152 C153 117(3) . . ? C154 C153 C152 115(4) . . ? C155 C154 C153 128(5) . . ? C155 C154 O15 116(4) . . ? C153 C154 O15 112(4) . . ? C154 C155 C156 115(4) . . ? C151 C156 C155 120(3) . . ? C157 O15 C154 123(4) . . ? C176 C171 C172 117(4) . . ? C176 C171 N15 113(5) . . ? C172 C171 N15 123(6) . . ? C171 C172 C173 113(4) . . ? C174 C173 C172 114(4) . . ? C175 C174 C173 124(6) . . ? C175 C174 O17 116(5) . . ? C173 C174 O17 112(5) . . ? C174 C175 C176 112(5) . . ? C171 C176 C175 119(4) . . ? C177 O17 C174 123(5) . . ? C166 C161 C162 122.0 . . ? C166 C161 N16 116.7(17) . . ? C162 C161 N16 121.4(17) . . ? C161 C162 C163 121.7 . . ? C162 C163 C164 112.4 . . ? C165 C164 O16 124.5 . . ? C165 C164 C163 123.9 . . ? O16 C164 C163 111.6 . . ? C164 C165 C166 114.1 . . ? C161 C166 C165 124.7 . . ? C164 O16 C167 132.0 . . ? C186 C181 C182 120.9 . . ? C186 C181 N16 125(4) . . ? C182 C181 N16 114(4) . . ? C181 C182 C183 123.0 . . ? C182 C183 C184 111.9 . . ? C185 C184 O18 124.3 . . ? C185 C184 C183 123.0 . . ? O18 C184 C183 110.3 . . ? C184 C185 C186 115.4 . . ? C181 C186 C185 124.0 . . ? C184 O18 C187 110.9 . . ? N21 C311 C312 170(6) . . ? N22 C321 C322 158(5) . . ? N23 C331 C332 171(4) . . ? N24 C341 C342 177(2) . . ? C351 N25 Rh5 169(2) . . ? N25 C351 C352 153.8 . . ? N26 C361 C362 179(3) . . ? N28 C381 C382 167(4) . . ? N27 C371 C372 173(2) . . ? C2S C1S N1S 164(7) . . ? C4S C3S N2S 162(8) . . ? N3S C5S C6S 166(9) . . ? N4S C7S C8S 104(10) . . ? C12S C11S N6S 147(10) 2_657 . ? _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 22.64 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 1.509 _refine_diff_density_min -1.124 _refine_diff_density_rms 0.206 #===END data_cmpd_4 _database_code_CSD 154480 _audit_creation_method SHELXL-97 _chemical_formula_moiety '[Rh2(DAniF)2(CH3CN)2]4[O2CC6H4CO2]4(2CH2Cl2)(3CH3CN)' _chemical_formula_sum 'C176 H173 Cl4 N27 O32 Rh8' _chemical_formula_weight 4143.49 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.681(3) _cell_length_b 18.661(3) _cell_length_c 20.742(4) _cell_angle_alpha 77.818(3) _cell_angle_beta 75.205(4) _cell_angle_gamma 74.440(3) _cell_volume 5230(2) _cell_formula_units_Z 1 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 9200 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 25.01 _exptl_crystal_description block _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.315 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2102 _exptl_absorpt_coefficient_mu 0.733 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.393 _exptl_absorpt_correction_T_max 0.928 _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART area detector' _diffrn_measurement_method 'Ellipsoid-mask fitting' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 'none (area detector data)' _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23013 _diffrn_reflns_av_R_equivalents 0.0582 _diffrn_reflns_av_sigmaI/netI 0.0655 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 22.50 _reflns_number_total 13313 _reflns_number_gt 9304 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_publication_material 'SHELXL-97 (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 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13313 _refine_ls_number_parameters 587 _refine_ls_number_restraints 34 _refine_ls_R_factor_all 0.1977 _refine_ls_R_factor_gt 0.1639 _refine_ls_wR_factor_ref 0.5163 _refine_ls_wR_factor_gt 0.4847 _refine_ls_goodness_of_fit_ref 2.094 _refine_ls_restrained_S_all 2.091 _refine_ls_shift/su_max 0.036 _refine_ls_shift/su_mean 0.004 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh -0.45889(10) 1.68066(8) 0.87772(8) 0.0375(5) Uani 1 d . . . Rh2 Rh -0.35813(10) 1.77025(8) 0.82095(8) 0.0375(5) Uani 1 d . . . Rh3 Rh 0.13836(11) 1.20670(9) 0.72108(8) 0.0432(6) Uani 1 d . . . Rh4 Rh 0.23536(12) 1.29539(9) 0.65282(9) 0.0463(6) Uani 1 d . . . N1 N -0.5683(10) 1.7692(8) 0.9023(7) 0.033(3) Uiso 1 d . . . N2 N -0.4707(12) 1.8552(10) 0.8504(9) 0.049(4) Uiso 1 d . . . N3 N -0.4930(11) 1.6881(9) 0.7882(8) 0.042(4) Uiso 1 d . . . N4 N -0.4003(13) 1.7774(10) 0.7364(9) 0.054(5) Uiso 1 d . . . N5 N 0.2473(12) 1.1210(9) 0.6885(8) 0.045(4) Uiso 1 d . . . N6 N 0.3404(13) 1.2065(10) 0.6220(9) 0.054(4) Uiso 1 d . . . N7 N 0.0750(13) 1.2180(10) 0.6420(9) 0.055(5) Uiso 1 d . . . N8 N 0.1688(13) 1.3005(11) 0.5798(10) 0.058(5) Uiso 1 d . . . N9 N -0.5481(11) 1.5943(9) 0.9330(8) 0.039(4) Uiso 1 d . . . N10 N -0.2548(11) 1.8463(9) 0.7810(8) 0.043(4) Uiso 1 d . . . N11 N 0.0392(14) 1.1393(11) 0.7950(10) 0.060(5) Uiso 1 d . . . N12 N 0.3230(12) 1.3831(10) 0.6023(9) 0.048(4) Uiso 1 d . . . O1 O -0.9179(13) 1.7416(11) 1.0784(10) 0.084(5) Uiso 1 d . . . O3 O -0.6668(13) 1.4840(11) 0.7299(9) 0.082(5) Uiso 1 d . . . O5 O 0.2512(12) 0.8143(9) 0.7586(9) 0.072(5) Uiso 1 d . . . O6 O 0.6857(16) 1.2351(13) 0.4430(12) 0.108(7) Uiso 1 d . . . O7 O -0.2390(14) 1.0948(12) 0.6605(11) 0.095(6) Uiso 1 d . . . O8 O 0.2172(15) 1.5086(13) 0.3406(11) 0.103(6) Uiso 1 d . . . O101 O -0.3399(9) 1.5953(7) 0.8506(7) 0.042(3) Uiso 1 d . . . O102 O -0.2477(9) 1.6773(7) 0.7941(7) 0.046(3) Uiso 1 d . . . O103 O -0.4138(10) 1.6796(8) 0.9660(7) 0.049(3) Uiso 1 d . . . O104 O -0.3185(10) 1.7581(8) 0.9108(7) 0.048(3) Uiso 1 d . . . O105 O 0.0354(9) 1.3003(7) 0.7524(7) 0.044(3) Uiso 1 d . . . O106 O 0.1260(9) 1.3815(7) 0.6890(6) 0.042(3) Uiso 1 d . . . O107 O 0.2055(10) 1.2034(8) 0.7986(7) 0.050(3) Uiso 1 d . . . O108 O 0.2917(10) 1.2879(8) 0.7356(7) 0.054(4) Uiso 1 d . . . C1 C -0.5513(15) 1.8386(12) 0.8898(11) 0.050(5) Uiso 1 d . . . C2 C -0.4560(16) 1.7317(13) 0.7316(11) 0.053(6) Uiso 1 d . . . C3 C 0.3285(16) 1.1357(13) 0.6432(12) 0.055(6) Uiso 1 d . . . C4 C 0.1020(16) 1.2637(13) 0.5852(12) 0.055(6) Uiso 1 d . . . C11 C -0.6593(14) 1.7615(11) 0.9447(10) 0.043(5) Uiso 1 d . . . C12 C -0.6634(18) 1.7236(14) 1.0111(13) 0.067(6) Uiso 1 d . . . C13 C -0.748(2) 1.7168(16) 1.0544(14) 0.077(7) Uiso 1 d . . . C14 C -0.8377(16) 1.7485(13) 1.0313(12) 0.060(6) Uiso 1 d . . . C15 C -0.8356(16) 1.7834(13) 0.9653(12) 0.057(6) Uiso 1 d . . . C16 C -0.7431(18) 1.7868(14) 0.9238(13) 0.066(6) Uiso 1 d . . . C17 C -1.011(2) 1.7772(19) 1.0602(17) 0.098(9) Uiso 1 d . . . C21 C -0.447(5) 1.924(3) 0.854(3) 0.051(8) Uiso 0.39(3) d PD A 1 C22 C -0.451(6) 1.983(3) 0.788(3) 0.079(11) Uiso 0.39(3) d PD A 1 C23 C -0.437(7) 2.051(4) 0.795(3) 0.112(16) Uiso 0.39(3) d PD A 1 C24 C -0.465(5) 2.075(2) 0.867(3) 0.060(9) Uiso 0.39(3) d PD A 1 C25 C -0.460(7) 2.028(3) 0.913(3) 0.097(14) Uiso 0.39(3) d PD A 1 C26 C -0.433(6) 1.943(3) 0.904(3) 0.084(12) Uiso 0.39(3) d PD A 1 O2 O -0.464(5) 2.151(2) 0.865(3) 0.103(10) Uiso 0.39(3) d PD A 1 C27 C -0.430(6) 2.166(4) 0.911(4) 0.086(12) Uiso 0.39(3) d PD A 1 C21' C -0.470(3) 1.9296(19) 0.8450(19) 0.051(8) Uiso 0.61(3) d PD A 2 C22' C -0.425(4) 1.970(3) 0.773(2) 0.079(11) Uiso 0.61(3) d PD A 2 C23' C -0.405(5) 2.037(3) 0.774(3) 0.112(16) Uiso 0.61(3) d PD A 2 C24' C -0.425(3) 2.069(2) 0.842(2) 0.060(9) Uiso 0.61(3) d PD A 2 C25' C -0.431(4) 2.026(3) 0.891(3) 0.097(14) Uiso 0.61(3) d PD A 2 C26' C -0.476(4) 1.957(3) 0.897(2) 0.084(12) Uiso 0.61(3) d PD A 2 O2' O -0.409(3) 2.1412(19) 0.834(2) 0.103(10) Uiso 0.61(3) d PD A 2 C27' C -0.402(4) 2.165(3) 0.886(3) 0.086(12) Uiso 0.61(3) d PD A 2 C31 C -0.5381(14) 1.6343(11) 0.7732(10) 0.042(5) Uiso 1 d . . . C32 C -0.6307(15) 1.6324(12) 0.8072(11) 0.053(5) Uiso 1 d . . . C33 C -0.6769(17) 1.5816(14) 0.7921(13) 0.064(6) Uiso 1 d . . . C34 C -0.6319(16) 1.5380(13) 0.7460(11) 0.054(5) Uiso 1 d . . . C35 C -0.534(2) 1.5387(17) 0.7105(15) 0.086(8) Uiso 1 d . . . C36 C -0.4901(17) 1.5889(14) 0.7263(13) 0.065(6) Uiso 1 d . . . C37 C -0.768(2) 1.488(2) 0.7516(18) 0.104(10) Uiso 1 d . . . C41 C -0.362(3) 1.8159(18) 0.6674(16) 0.057(8) Uiso 0.706(14) d PD B 1 C42 C -0.268(2) 1.820(2) 0.6473(18) 0.069(9) Uiso 0.706(14) d PD B 1 C43 C -0.236(3) 1.868(2) 0.5853(19) 0.076(10) Uiso 0.706(14) d PD B 1 C44 C -0.303(2) 1.9099(18) 0.5510(16) 0.055(8) Uiso 0.706(14) d PD B 1 C45 C -0.395(2) 1.917(2) 0.5708(17) 0.063(8) Uiso 0.706(14) d PD B 1 C46 C -0.431(2) 1.869(2) 0.6297(18) 0.066(8) Uiso 0.706(14) d PD B 1 O4 O -0.263(2) 1.9555(18) 0.4948(16) 0.103(9) Uiso 0.706(14) d PD B 1 C47 C -0.329(4) 2.005(3) 0.455(3) 0.116(15) Uiso 0.706(14) d PD B 1 C41' C -0.395(6) 1.834(3) 0.684(3) 0.057(8) Uiso 0.294(14) d PD B 2 C42' C -0.379(6) 1.818(3) 0.620(3) 0.069(9) Uiso 0.294(14) d PD B 2 C43' C -0.358(7) 1.875(3) 0.562(3) 0.076(10) Uiso 0.294(14) d PD B 2 C44' C -0.362(6) 1.944(3) 0.573(2) 0.055(8) Uiso 0.294(14) d PD B 2 C45' C -0.388(6) 1.966(3) 0.631(2) 0.063(8) Uiso 0.294(14) d PD B 2 C46' C -0.400(6) 1.912(3) 0.691(2) 0.066(8) Uiso 0.294(14) d PD B 2 O4' O -0.343(5) 1.992(3) 0.513(3) 0.103(9) Uiso 0.294(14) d PD B 2 C47' C -0.307(9) 2.056(5) 0.515(5) 0.116(15) Uiso 0.294(14) d PD B 2 C51 C 0.2478(14) 1.0431(11) 0.7082(10) 0.044(5) Uiso 1 d . . . C52 C 0.1616(17) 1.0196(13) 0.7118(12) 0.061(6) Uiso 1 d . . . C53 C 0.1620(15) 0.9445(12) 0.7294(11) 0.053(5) Uiso 1 d . . . C54 C 0.2461(15) 0.8925(12) 0.7409(11) 0.050(5) Uiso 1 d . . . C55 C 0.3276(16) 0.9124(13) 0.7408(12) 0.061(6) Uiso 1 d . . . C56 C 0.3283(17) 0.9909(13) 0.7242(12) 0.062(6) Uiso 1 d . . . C57 C 0.158(2) 0.7920(17) 0.7744(15) 0.084(8) Uiso 1 d . . . C61 C 0.4243(16) 1.2159(12) 0.5770(11) 0.053(5) Uiso 1 d . . . C62 C 0.427(2) 1.2648(18) 0.5103(17) 0.093(9) Uiso 1 d . . . C63 C 0.5118(19) 1.2690(15) 0.4681(14) 0.075(7) Uiso 1 d . . . C64 C 0.5992(18) 1.2270(14) 0.4846(13) 0.067(7) Uiso 1 d . . . C65 C 0.601(2) 1.1859(17) 0.5488(16) 0.087(8) Uiso 1 d . . . C66 C 0.514(2) 1.1777(17) 0.5907(16) 0.088(8) Uiso 1 d . . . C67 C 0.691(3) 1.280(3) 0.374(2) 0.140(14) Uiso 1 d . . . C71 C -0.0050(16) 1.1872(12) 0.6464(11) 0.052(5) Uiso 1 d . . . C72 C 0.0086(19) 1.1315(15) 0.6038(14) 0.075(7) Uiso 1 d . . . C73 C -0.0759(19) 1.1006(15) 0.6115(14) 0.075(7) Uiso 1 d . . . C74 C -0.155(2) 1.1236(17) 0.6546(16) 0.086(8) Uiso 1 d . . . C75 C -0.171(2) 1.1763(19) 0.6962(17) 0.096(9) Uiso 1 d . . . C76 C -0.087(2) 1.2091(17) 0.6874(15) 0.084(8) Uiso 1 d . . . C77 C -0.239(4) 1.026(3) 0.627(3) 0.162(17) Uiso 1 d . . . C81 C 0.1460(19) 1.4344(16) 0.5202(14) 0.079(8) Uiso 1 d . . . C82 C 0.162(2) 1.4864(16) 0.4605(15) 0.082(8) Uiso 1 d . . . C83 C 0.1998(19) 1.4612(15) 0.4008(14) 0.072(7) Uiso 1 d . . . C84 C 0.224(2) 1.3852(18) 0.3939(16) 0.088(8) Uiso 1 d . . . C85 C 0.2137(19) 1.3340(15) 0.4505(14) 0.073(7) Uiso 1 d . . . C86 C 0.1797(15) 1.3547(12) 0.5162(11) 0.053(5) Uiso 1 d . . . C87 C 0.180(2) 1.591(2) 0.3460(18) 0.104(10) Uiso 1 d . . . C91 C -0.5961(15) 1.5577(12) 0.9610(11) 0.050(5) Uiso 1 d . . . C92 C -0.6711(19) 1.5129(16) 0.9958(14) 0.074(7) Uiso 1 d . . . C101 C -0.3566(13) 1.7193(11) 0.9650(10) 0.040(5) Uiso 1 d . . . C102 C -0.211(2) 1.8874(18) 0.7803(16) 0.093(9) Uiso 1 d . . . C103 C -0.3333(15) 1.7250(12) 1.0290(11) 0.050(5) Uiso 1 d . . . C104 C -0.160(4) 1.953(3) 0.782(3) 0.174(19) Uiso 1 d . . . C105 C -0.2846(18) 1.7812(15) 1.0306(13) 0.067(7) Uiso 1 d . . . C106 C -0.2614(16) 1.7894(13) 1.0863(11) 0.054(5) Uiso 1 d . . . C107 C 0.2883(14) 1.2555(11) 0.8548(10) 0.046(5) Uiso 1 d . . . C108 C -0.3382(15) 1.6894(12) 1.1448(11) 0.052(5) Uiso 1 d . . . C109 C -0.3594(16) 1.6808(13) 1.0870(12) 0.058(6) Uiso 1 d . . . C110 C 0.2603(15) 1.2481(12) 0.7915(11) 0.051(5) Uiso 1 d . . . C111 C -0.029(2) 1.1290(17) 0.8303(16) 0.086(8) Uiso 1 d . . . C112 C -0.128(3) 1.113(2) 0.869(2) 0.133(13) Uiso 1 d . . . C113 C 0.333(2) 1.4388(19) 0.5842(17) 0.092(9) Uiso 1 d . . . C114 C 0.366(6) 1.500(5) 0.539(5) 0.28(4) Uiso 1 d . . . C201 C 0.0533(14) 1.3651(12) 0.7298(10) 0.046(5) Uiso 1 d . . . C202 C -0.0296(13) 1.4313(11) 0.7528(10) 0.041(5) Uiso 1 d . . . C203 C -0.1120(15) 1.4162(12) 0.8023(11) 0.049(5) Uiso 1 d . . . C204 C -0.1854(14) 1.4754(11) 0.8224(10) 0.043(5) Uiso 1 d . . . C205 C -0.1789(14) 1.5483(11) 0.7926(10) 0.045(5) Uiso 1 d . . . C206 C -0.0979(16) 1.5628(12) 0.7477(11) 0.055(6) Uiso 1 d . . . C207 C -0.0221(14) 1.5036(11) 0.7271(10) 0.045(5) Uiso 1 d . . . C208 C -0.2628(13) 1.6123(10) 0.8153(9) 0.035(4) Uiso 1 d . . . C1S C -0.808(4) 2.010(3) 0.891(3) 0.082(15) Uiso 0.50 d P . . Cl1 Cl -0.7772(17) 2.0093(14) 0.9574(12) 0.139(7) Uiso 0.50 d P . . Cl2 Cl -0.945(2) 1.9843(19) 0.9288(17) 0.183(11) Uiso 0.50 d P . . C2S C -0.085(5) 1.682(4) 0.879(4) 0.11(2) Uiso 0.50 d P . . Cl3 Cl -0.064(2) 1.7909(17) 0.8930(15) 0.173(10) Uiso 0.50 d P . . Cl4 Cl -0.129(3) 1.602(2) 0.9368(19) 0.107(10) Uiso 0.25 d P C 1 Cl5 Cl 0.011(5) 1.660(4) 0.881(4) 0.21(3) Uiso 0.25 d P C 2 N1S N -0.350(2) 0.3378(18) 0.7937(16) 0.117(9) Uiso 1 d . . . C3S C -0.398(2) 0.3842(19) 0.8244(17) 0.091(9) Uiso 1 d . . . C4S C -0.4452(18) 0.4410(15) 0.8592(13) 0.071(7) Uiso 1 d . . . N2S N 0.054(4) 1.417(3) 0.918(3) 0.105(16) Uiso 0.50 d P . . C5S C 0.098(6) 1.458(5) 0.938(4) 0.13(3) Uiso 0.50 d P . . C6S C 0.106(6) 1.526(6) 0.925(5) 0.14(3) Uiso 0.50 d P . . 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 0.0300(9) 0.0273(9) 0.0569(11) 0.0004(7) -0.0182(7) -0.0058(6) Rh2 0.0324(9) 0.0279(9) 0.0539(11) 0.0016(7) -0.0190(7) -0.0066(6) Rh3 0.0442(10) 0.0376(10) 0.0458(10) -0.0085(7) -0.0037(7) -0.0097(7) Rh4 0.0476(10) 0.0446(11) 0.0447(10) -0.0102(8) -0.0004(8) -0.0134(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 Rh1 N3 2.013(16) . Y Rh1 N1 2.021(14) . Y Rh1 O101 2.071(13) . Y Rh1 O103 2.095(14) . Y Rh1 N9 2.283(15) . Y Rh1 Rh2 2.4446(19) . Y Rh2 N4 1.972(19) . Y Rh2 N2 2.027(17) . Y Rh2 O104 2.042(14) . Y Rh2 O102 2.094(13) . Y Rh2 N10 2.240(16) . Y Rh3 N5 2.026(17) . Y Rh3 N7 2.031(19) . Y Rh3 O107 2.073(14) . Y Rh3 O105 2.078(13) . Y Rh3 N11 2.254(19) . Y Rh3 Rh4 2.453(2) . Y Rh4 N8 1.975(19) . Y Rh4 N6 2.028(18) . Y Rh4 O108 2.053(15) . Y Rh4 O106 2.057(13) . Y Rh4 N12 2.270(17) . Y N1 C1 1.34(3) . ? N1 C11 1.43(2) . ? N2 C1 1.33(3) . ? N2 C21' 1.37(4) . ? N2 C21 1.43(4) . ? N3 C2 1.36(3) . ? N3 C31 1.46(2) . ? N4 C41' 1.35(5) . ? N4 C2 1.36(3) . ? N4 C41 1.50(3) . ? N5 C3 1.37(3) . ? N5 C51 1.42(3) . ? N6 C3 1.34(3) . ? N6 C61 1.37(3) . ? N7 C4 1.34(3) . ? N7 C71 1.42(3) . ? N8 C4 1.31(3) . ? N8 C86 1.48(3) . ? N9 C91 1.09(2) . ? N10 C102 1.12(3) . ? N11 C111 1.12(3) . ? N12 C113 1.06(3) . ? O1 C14 1.34(3) . ? O1 C17 1.46(4) . ? O3 C34 1.38(3) . ? O3 C37 1.42(3) . ? O5 C54 1.41(3) . ? O5 C57 1.47(3) . ? O6 C64 1.37(3) . ? O6 C67 1.50(5) . ? O7 C74 1.44(3) . ? O7 C77 1.59(5) . ? O8 C83 1.38(3) . ? O8 C87 1.51(4) . ? O101 C208 1.26(2) . ? O102 C208 1.26(2) . ? O103 C101 1.26(2) . ? O104 C101 1.29(2) . ? O105 C201 1.27(2) . ? O106 C201 1.25(2) . ? O107 C110 1.27(2) . ? O108 C110 1.29(2) . ? C11 C16 1.34(3) . ? C11 C12 1.40(3) . ? C12 C13 1.35(3) . ? C13 C14 1.45(3) . ? C14 C15 1.38(3) . ? C15 C16 1.42(3) . ? C21 C26 1.25(4) . ? C21 C22 1.59(4) . ? C22 C23 1.38(5) . ? C23 C24 1.57(6) . ? C24 C25 1.16(5) . ? C24 O2 1.41(4) . ? C25 C26 1.57(5) . ? O2 C27 1.29(4) . ? C21' C26' 1.25(4) . ? C21' C22' 1.58(4) . ? C22' C23' 1.37(5) . ? C23' C24' 1.57(6) . ? C24' C25' 1.16(5) . ? C24' O2' 1.41(4) . ? C25' C26' 1.58(5) . ? O2' C27' 1.29(4) . ? C31 C36 1.35(3) . ? C31 C32 1.37(3) . ? C32 C33 1.43(3) . ? C33 C34 1.32(3) . ? C34 C35 1.43(3) . ? C35 C36 1.41(3) . ? C41 C42 1.35(5) . ? C41 C46 1.48(5) . ? C42 C43 1.46(5) . ? C43 C44 1.34(5) . ? C44 C45 1.29(5) . ? C44 O4 1.39(4) . ? C45 C46 1.44(5) . ? O4 C47 1.44(6) . ? C41' C42' 1.36(5) . ? C41' C46' 1.47(5) . ? C42' C43' 1.46(5) . ? C43' C44' 1.34(5) . ? C44' C45' 1.29(5) . ? C44' O4' 1.39(4) . ? C45' C46' 1.44(5) . ? O4' C47' 1.44(6) . ? C51 C56 1.38(3) . ? C51 C52 1.43(3) . ? C52 C53 1.37(3) . ? C53 C54 1.39(3) . ? C54 C55 1.34(3) . ? C55 C56 1.43(3) . ? C61 C66 1.39(4) . ? C61 C62 1.48(4) . ? C62 C63 1.34(4) . ? C63 C64 1.40(4) . ? C64 C65 1.39(4) . ? C65 C66 1.38(4) . ? C71 C76 1.30(3) . ? C71 C72 1.44(3) . ? C72 C73 1.46(3) . ? C73 C74 1.30(3) . ? C74 C75 1.38(4) . ? C75 C76 1.48(4) . ? C81 C82 1.41(4) . ? C81 C86 1.45(3) . ? C82 C83 1.35(3) . ? C83 C84 1.40(4) . ? C84 C85 1.35(4) . ? C85 C86 1.42(3) . ? C91 C92 1.51(3) . ? C101 C103 1.48(3) . ? C102 C104 1.61(6) . ? C103 C109 1.34(3) . ? C103 C105 1.43(3) . ? C105 C106 1.33(3) . ? C106 C107 1.36(3) 2_587 ? C107 C106 1.36(3) 2_587 ? C107 C108 1.42(3) 2_587 ? C107 C110 1.51(3) . ? C108 C109 1.36(3) . ? C108 C107 1.42(3) 2_587 ? C111 C112 1.53(5) . ? C113 C114 1.42(9) . ? C201 C202 1.54(3) . ? C202 C207 1.36(3) . ? C202 C203 1.42(3) . ? C203 C204 1.37(3) . ? C204 C205 1.39(3) . ? C205 C206 1.36(3) . ? C205 C208 1.52(3) . ? C206 C207 1.39(3) . ? C1S Cl1 1.55(6) . ? C1S Cl2 2.09(6) . ? C2S Cl5 1.37(8) . ? C2S Cl4 1.86(8) . ? C2S Cl3 2.23(7) . ? N1S C3S 1.15(4) . ? C3S C4S 1.34(4) . ? N2S C5S 1.30(9) . ? C5S C6S 1.27(11) . ? 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 N3 Rh1 N1 91.8(6) . . ? N3 Rh1 O101 88.9(6) . . ? N1 Rh1 O101 175.7(5) . . ? N3 Rh1 O103 174.4(6) . . ? N1 Rh1 O103 88.5(6) . . ? O101 Rh1 O103 90.3(5) . . ? N3 Rh1 N9 94.9(6) . . ? N1 Rh1 N9 93.4(5) . . ? O101 Rh1 N9 90.7(5) . . ? O103 Rh1 N9 90.7(5) . . ? N3 Rh1 Rh2 86.9(4) . . ? N1 Rh1 Rh2 88.1(4) . . ? O101 Rh1 Rh2 87.8(3) . . ? O103 Rh1 Rh2 87.5(4) . . ? N9 Rh1 Rh2 177.7(4) . . ? N4 Rh2 N2 91.2(7) . . ? N4 Rh2 O104 176.8(6) . . ? N2 Rh2 O104 89.1(6) . . ? N4 Rh2 O102 89.0(6) . . ? N2 Rh2 O102 176.1(6) . . ? O104 Rh2 O102 90.5(5) . . ? N4 Rh2 N10 97.4(7) . . ? N2 Rh2 N10 93.2(6) . . ? O104 Rh2 N10 85.7(6) . . ? O102 Rh2 N10 90.6(5) . . ? N4 Rh2 Rh1 90.2(5) . . ? N2 Rh2 Rh1 89.1(5) . . ? O104 Rh2 Rh1 86.6(4) . . ? O102 Rh2 Rh1 86.9(4) . . ? N10 Rh2 Rh1 171.9(4) . . ? N5 Rh3 N7 93.0(7) . . ? N5 Rh3 O107 88.7(6) . . ? N7 Rh3 O107 175.5(6) . . ? N5 Rh3 O105 175.0(6) . . ? N7 Rh3 O105 88.8(6) . . ? O107 Rh3 O105 89.2(5) . . ? N5 Rh3 N11 99.2(7) . . ? N7 Rh3 N11 95.6(7) . . ? O107 Rh3 N11 88.3(6) . . ? O105 Rh3 N11 85.3(6) . . ? N5 Rh3 Rh4 88.8(5) . . ? N7 Rh3 Rh4 88.6(5) . . ? O107 Rh3 Rh4 87.2(4) . . ? O105 Rh3 Rh4 86.6(4) . . ? N11 Rh3 Rh4 170.8(5) . . ? N8 Rh4 N6 92.0(7) . . ? N8 Rh4 O108 174.1(7) . . ? N6 Rh4 O108 90.8(7) . . ? N8 Rh4 O106 89.2(6) . . ? N6 Rh4 O106 176.6(6) . . ? O108 Rh4 O106 87.7(5) . . ? N8 Rh4 N12 98.9(7) . . ? N6 Rh4 N12 95.4(7) . . ? O108 Rh4 N12 86.1(6) . . ? O106 Rh4 N12 87.5(6) . . ? N8 Rh4 Rh3 87.2(5) . . ? N6 Rh4 Rh3 88.7(5) . . ? O108 Rh4 Rh3 87.7(4) . . ? O106 Rh4 Rh3 88.2(4) . . ? N12 Rh4 Rh3 172.6(4) . . ? C1 N1 C11 115.6(16) . . ? C1 N1 Rh1 119.8(13) . . ? C11 N1 Rh1 123.3(12) . . ? C1 N2 C21' 113(2) . . ? C1 N2 C21 119(3) . . ? C21' N2 C21 16(4) . . ? C1 N2 Rh2 119.0(14) . . ? C21' N2 Rh2 127(2) . . ? C21 N2 Rh2 116(3) . . ? C2 N3 C31 112.3(17) . . ? C2 N3 Rh1 122.6(14) . . ? C31 N3 Rh1 123.3(13) . . ? C41' N4 C2 112(4) . . ? C41' N4 C41 23(3) . . ? C2 N4 C41 110(2) . . ? C41' N4 Rh2 126(3) . . ? C2 N4 Rh2 120.7(15) . . ? C41 N4 Rh2 128.0(18) . . ? C3 N5 C51 114.3(17) . . ? C3 N5 Rh3 120.3(14) . . ? C51 N5 Rh3 125.4(13) . . ? C3 N6 C61 117.3(19) . . ? C3 N6 Rh4 120.9(15) . . ? C61 N6 Rh4 121.8(15) . . ? C4 N7 C71 117(2) . . ? C4 N7 Rh3 119.1(15) . . ? C71 N7 Rh3 123.2(15) . . ? C4 N8 C86 112.4(19) . . ? C4 N8 Rh4 124.1(16) . . ? C86 N8 Rh4 123.0(14) . . ? C91 N9 Rh1 174.6(17) . . ? C102 N10 Rh2 159(2) . . ? C111 N11 Rh3 157(2) . . ? C113 N12 Rh4 155(2) . . ? C14 O1 C17 118(2) . . ? C34 O3 C37 117(2) . . ? C54 O5 C57 115.5(19) . . ? C64 O6 C67 121(3) . . ? C74 O7 C77 125(3) . . ? C83 O8 C87 114(2) . . ? C208 O101 Rh1 119.0(12) . . ? C208 O102 Rh2 118.8(12) . . ? C101 O103 Rh1 119.7(13) . . ? C101 O104 Rh2 122.6(12) . . ? C201 O105 Rh3 118.5(12) . . ? C201 O106 Rh4 118.3(12) . . ? C110 O107 Rh3 119.3(14) . . ? C110 O108 Rh4 119.6(13) . . ? N2 C1 N1 122.9(19) . . ? N3 C2 N4 119(2) . . ? N6 C3 N5 121(2) . . ? N8 C4 N7 121(2) . . ? C16 C11 C12 117(2) . . ? C16 C11 N1 123(2) . . ? C12 C11 N1 119.8(18) . . ? C13 C12 C11 123(2) . . ? C12 C13 C14 119(3) . . ? O1 C14 C15 125(2) . . ? O1 C14 C13 115(2) . . ? C15 C14 C13 120(2) . . ? C14 C15 C16 117(2) . . ? C11 C16 C15 125(2) . . ? C26 C21 N2 128(4) . . ? C26 C21 C22 119(3) . . ? N2 C21 C22 113(4) . . ? C23 C22 C21 112(4) . . ? C22 C23 C24 120(4) . . ? C25 C24 O2 125(4) . . ? C25 C24 C23 118(4) . . ? O2 C24 C23 113(4) . . ? C24 C25 C26 121(4) . . ? C21 C26 C25 120(4) . . ? C27 O2 C24 118(4) . . ? C26' C21' N2 120(3) . . ? C26' C21' C22' 120(3) . . ? N2 C21' C22' 117(3) . . ? C23' C22' C21' 114(3) . . ? C22' C23' C24' 121(4) . . ? C25' C24' O2' 126(4) . . ? C25' C24' C23' 117(4) . . ? O2' C24' C23' 114(3) . . ? C24' C25' C26' 119(4) . . ? C21' C26' C25' 120(4) . . ? C27' O2' C24' 119(3) . . ? C36 C31 C32 121.5(19) . . ? C36 C31 N3 120.9(18) . . ? C32 C31 N3 117.6(17) . . ? C31 C32 C33 119(2) . . ? C34 C33 C32 121(2) . . ? C33 C34 O3 126(2) . . ? C33 C34 C35 121(2) . . ? O3 C34 C35 113(2) . . ? C36 C35 C34 117(2) . . ? C31 C36 C35 121(2) . . ? C42 C41 C46 118(3) . . ? C42 C41 N4 121(3) . . ? C46 C41 N4 118(3) . . ? C41 C42 C43 120(3) . . ? C44 C43 C42 118(3) . . ? C45 C44 C43 126(3) . . ? C45 C44 O4 122(3) . . ? C43 C44 O4 111(3) . . ? C44 C45 C46 119(3) . . ? C45 C46 C41 118(3) . . ? C44 O4 C47 116(3) . . ? N4 C41' C42' 119(4) . . ? N4 C41' C46' 124(4) . . ? C42' C41' C46' 118(3) . . ? C41' C42' C43' 120(4) . . ? C44' C43' C42' 118(4) . . ? C45' C44' C43' 126(4) . . ? C45' C44' O4' 122(4) . . ? C43' C44' O4' 112(4) . . ? C44' C45' C46' 119(4) . . ? C45' C46' C41' 118(3) . . ? C44' O4' C47' 118(4) . . ? C56 C51 N5 121.8(18) . . ? C56 C51 C52 120(2) . . ? N5 C51 C52 118.2(19) . . ? C53 C52 C51 119(2) . . ? C52 C53 C54 120(2) . . ? C55 C54 C53 123(2) . . ? C55 C54 O5 114(2) . . ? C53 C54 O5 122.8(19) . . ? C54 C55 C56 118(2) . . ? C51 C56 C55 120(2) . . ? N6 C61 C66 121(2) . . ? N6 C61 C62 124(2) . . ? C66 C61 C62 115(2) . . ? C63 C62 C61 120(3) . . ? C62 C63 C64 122(3) . . ? O6 C64 C65 118(2) . . ? O6 C64 C63 121(2) . . ? C65 C64 C63 120(2) . . ? C66 C65 C64 118(3) . . ? C65 C66 C61 124(3) . . ? C76 C71 N7 120(2) . . ? C76 C71 C72 122(2) . . ? N7 C71 C72 117(2) . . ? C71 C72 C73 115(2) . . ? C74 C73 C72 120(3) . . ? C73 C74 C75 127(3) . . ? C73 C74 O7 120(3) . . ? C75 C74 O7 113(3) . . ? C74 C75 C76 113(3) . . ? C71 C76 C75 123(3) . . ? C82 C81 C86 119(2) . . ? C83 C82 C81 120(3) . . ? C82 C83 O8 123(3) . . ? C82 C83 C84 123(3) . . ? O8 C83 C84 114(3) . . ? C85 C84 C83 118(3) . . ? C84 C85 C86 123(3) . . ? C85 C86 C81 117(2) . . ? C85 C86 N8 125(2) . . ? C81 C86 N8 118(2) . . ? N9 C91 C92 174(2) . . ? O103 C101 O104 123.2(18) . . ? O103 C101 C103 119.5(17) . . ? O104 C101 C103 117.2(16) . . ? N10 C102 C104 173(3) . . ? C109 C103 C105 118(2) . . ? C109 C103 C101 122.4(19) . . ? C105 C103 C101 120(2) . . ? C106 C105 C103 123(2) . . ? C105 C106 C107 119(2) . 2_587 ? C106 C107 C108 119(2) 2_587 2_587 ? C106 C107 C110 119.6(18) 2_587 . ? C108 C107 C110 121.7(19) 2_587 . ? C109 C108 C107 121(2) . 2_587 ? C103 C109 C108 120(2) . . ? O107 C110 O108 125(2) . . ? O107 C110 C107 116.4(18) . . ? O108 C110 C107 118.4(18) . . ? N11 C111 C112 171(3) . . ? N12 C113 C114 158(5) . . ? O106 C201 O105 128.4(19) . . ? O106 C201 C202 116.8(17) . . ? O105 C201 C202 114.7(16) . . ? C207 C202 C203 120.6(18) . . ? C207 C202 C201 120.0(17) . . ? C203 C202 C201 119.4(17) . . ? C204 C203 C202 119.0(19) . . ? C203 C204 C205 119.4(18) . . ? C206 C205 C204 121.4(19) . . ? C206 C205 C208 120.8(18) . . ? C204 C205 C208 117.7(17) . . ? C205 C206 C207 120(2) . . ? C202 C207 C206 119.4(19) . . ? O102 C208 O101 127.2(17) . . ? O102 C208 C205 115.1(15) . . ? O101 C208 C205 117.6(15) . . ? Cl1 C1S Cl2 101(3) . . ? Cl5 C2S Cl4 100(6) . . ? Cl5 C2S Cl3 81(5) . . ? Cl4 C2S Cl3 134(4) . . ? N1S C3S C4S 174(3) . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 2.922 _refine_diff_density_min -2.058 _refine_diff_density_rms 0.289 #===END