data_sky137 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H46 N5 O Rh' _chemical_formula_weight 883.87 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 13.263(3) _cell_length_b 13.699(3) _cell_length_c 14.462(3) _cell_angle_alpha 94.28(3) _cell_angle_beta 100.58(3) _cell_angle_gamma 113.76(3) _cell_volume 2331.5(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 1.4 _exptl_crystal_size_mid 0.6 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.259 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 916 _exptl_absorpt_coefficient_mu 0.409 _exptl_absorpt_correction_type ABSCOR _exptl_absorpt_correction_T_min 0.938 _exptl_absorpt_correction_T_max 1.038 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _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 'RAXIS-IIC RIGAKU' _diffrn_measurement_method IP _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7725 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0379 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 25.68 _reflns_number_total 7725 _reflns_number_gt 7533 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'RAXIS-IIC RIGAKU' _computing_cell_refinement 'BIOTEX RIGAKU' _computing_data_reduction 'BIOTEX RIGAKU' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SIEMENS SHELXTL' _computing_publication_material 'SIEMENS SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1586P)^2^+1.7311P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7725 _refine_ls_number_parameters 550 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0671 _refine_ls_R_factor_gt 0.0661 _refine_ls_wR_factor_ref 0.2214 _refine_ls_wR_factor_gt 0.2192 _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_restrained_S_all 1.110 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.47968(3) 0.80035(3) 0.50051(2) 0.04767(18) Uani 1 1 d . . . O1 O 0.3388(5) 0.5720(5) 0.7797(4) 0.1023(15) Uani 1 1 d . . . N1 N 0.5957(3) 0.8528(3) 0.6263(3) 0.0519(9) Uani 1 1 d . . . N2 N 0.4129(3) 0.8997(3) 0.5428(3) 0.0518(9) Uani 1 1 d . . . N3 N 0.3597(3) 0.7468(3) 0.3767(3) 0.0513(8) Uani 1 1 d . . . N4 N 0.5553(3) 0.7120(3) 0.4520(3) 0.0527(9) Uani 1 1 d . . . N5 N 0.2383(4) 0.5862(4) 0.6396(3) 0.0691(11) Uani 1 1 d . . . C1 C 0.6800(4) 0.8183(4) 0.6540(3) 0.0553(11) Uani 1 1 d . . . C2 C 0.7292(4) 0.8561(4) 0.7543(3) 0.0601(11) Uani 1 1 d . . . H2A H 0.7867 0.8432 0.7906 0.072 Uiso 1 1 calc R . . C3 C 0.6766(4) 0.9141(4) 0.7866(3) 0.0577(11) Uani 1 1 d . . . H3A H 0.6906 0.9472 0.8490 0.069 Uiso 1 1 calc R . . C4 C 0.5956(4) 0.9143(4) 0.7065(3) 0.0529(10) Uani 1 1 d . . . C5 C 0.5312(4) 0.9746(4) 0.7066(3) 0.0518(10) Uani 1 1 d . . . C6 C 0.5399(4) 1.0396(4) 0.7988(3) 0.0532(10) Uani 1 1 d . . . C7 C 0.6400(4) 1.1185(4) 0.8535(3) 0.0609(12) Uani 1 1 d . . . H7A H 0.7061 1.1353 0.8321 0.073 Uiso 1 1 calc R . . C8 C 0.6448(5) 1.1734(5) 0.9397(4) 0.0674(13) Uani 1 1 d . . . H8A H 0.7140 1.2260 0.9753 0.081 Uiso 1 1 calc R . . C9 C 0.5487(5) 1.1513(5) 0.9734(4) 0.0669(13) Uani 1 1 d . . . C10 C 0.4478(5) 1.0737(6) 0.9179(4) 0.0754(15) Uani 1 1 d . . . H10A H 0.3816 1.0585 0.9388 0.090 Uiso 1 1 calc R . . C11 C 0.4420(5) 1.0177(5) 0.8319(4) 0.0644(12) Uani 1 1 d . . . H11A H 0.3727 0.9653 0.7962 0.077 Uiso 1 1 calc R . . C12 C 0.5552(8) 1.2142(7) 1.0683(5) 0.095(2) Uani 1 1 d . . . H12A H 0.6324 1.2644 1.0960 0.143 Uiso 1 1 calc R . . H12B H 0.5284 1.1646 1.1111 0.143 Uiso 1 1 calc R . . H12C H 0.5090 1.2529 1.0572 0.143 Uiso 1 1 calc R . . C13 C 0.4545(4) 0.9749(4) 0.6265(3) 0.0522(10) Uani 1 1 d . . . C14 C 0.3987(4) 1.0451(4) 0.6204(3) 0.0552(10) Uani 1 1 d . . . H14A H 0.4144 1.1046 0.6653 0.066 Uiso 1 1 calc R . . C15 C 0.3190(4) 1.0090(4) 0.5374(3) 0.0553(10) Uani 1 1 d . . . H15A H 0.2697 1.0393 0.5153 0.066 Uiso 1 1 calc R . . C16 C 0.3237(4) 0.9157(4) 0.4892(3) 0.0517(10) Uani 1 1 d . . . C17 C 0.2472(4) 0.8463(4) 0.4083(3) 0.0520(10) Uani 1 1 d . . . C18 C 0.1376(4) 0.8570(4) 0.3781(3) 0.0534(10) Uani 1 1 d . . . C19 C 0.0712(4) 0.8517(4) 0.4425(4) 0.0606(11) Uani 1 1 d . . . H19A H 0.0967 0.8447 0.5049 0.073 Uiso 1 1 calc R . . C20 C -0.0333(4) 0.8565(5) 0.4165(4) 0.0639(12) Uani 1 1 d . . . H20A H -0.0754 0.8542 0.4618 0.077 Uiso 1 1 calc R . . C21 C -0.0743(4) 0.8647(5) 0.3236(4) 0.0642(12) Uani 1 1 d . . . C22 C -0.0070(4) 0.8716(5) 0.2593(4) 0.0634(12) Uani 1 1 d . . . H22A H -0.0327 0.8781 0.1967 0.076 Uiso 1 1 calc R . . C23 C 0.0982(4) 0.8688(4) 0.2860(4) 0.0606(11) Uani 1 1 d . . . H23A H 0.1422 0.8750 0.2416 0.073 Uiso 1 1 calc R . . C24 C -0.1884(5) 0.8663(6) 0.2928(6) 0.0859(19) Uani 1 1 d . . . H24A H -0.2025 0.8721 0.2264 0.129 Uiso 1 1 calc R . . H24B H -0.1894 0.9272 0.3296 0.129 Uiso 1 1 calc R . . H24C H -0.2462 0.8008 0.3030 0.129 Uiso 1 1 calc R . . C25 C 0.2629(4) 0.7642(4) 0.3573(3) 0.0518(10) Uani 1 1 d . . . C26 C 0.1842(4) 0.6889(4) 0.2749(4) 0.0593(11) Uani 1 1 d . . . H26A H 0.1115 0.6817 0.2491 0.071 Uiso 1 1 calc R . . C27 C 0.2350(4) 0.6307(4) 0.2419(4) 0.0602(11) Uani 1 1 d . . . H27A H 0.2043 0.5772 0.1882 0.072 Uiso 1 1 calc R . . C28 C 0.3453(4) 0.6660(4) 0.3046(3) 0.0546(10) Uani 1 1 d . . . C29 C 0.4239(4) 0.6249(4) 0.2951(3) 0.0549(11) Uani 1 1 d . . . C30 C 0.3991(4) 0.5486(4) 0.2041(4) 0.0570(11) Uani 1 1 d . . . C31 C 0.3887(5) 0.5840(5) 0.1172(4) 0.0681(13) Uani 1 1 d . . . H31A H 0.3970 0.6545 0.1154 0.082 Uiso 1 1 calc R . . C32 C 0.3662(5) 0.5161(5) 0.0333(4) 0.0737(15) Uani 1 1 d . . . H32A H 0.3591 0.5419 -0.0242 0.088 Uiso 1 1 calc R . . C33 C 0.3541(5) 0.4129(5) 0.0323(4) 0.0713(15) Uani 1 1 d . . . C34 C 0.3661(5) 0.3757(5) 0.1190(4) 0.0692(13) Uani 1 1 d . . . H34A H 0.3580 0.3052 0.1201 0.083 Uiso 1 1 calc R . . C35 C 0.3905(5) 0.4448(5) 0.2042(4) 0.0635(12) Uani 1 1 d . . . H35A H 0.4011 0.4205 0.2619 0.076 Uiso 1 1 calc R . . C36 C 0.3292(6) 0.3381(6) -0.0614(5) 0.094(2) Uani 1 1 d . . . H36A H 0.3251 0.3765 -0.1139 0.141 Uiso 1 1 calc R . . H36B H 0.2584 0.2762 -0.0690 0.141 Uiso 1 1 calc R . . H36C H 0.3887 0.3149 -0.0601 0.141 Uiso 1 1 calc R . . C37 C 0.5233(4) 0.6485(4) 0.3643(3) 0.0545(10) Uani 1 1 d . . . C38 C 0.6065(4) 0.6085(5) 0.3553(4) 0.0627(12) Uani 1 1 d . . . H38A H 0.6061 0.5657 0.3021 0.075 Uiso 1 1 calc R . . C39 C 0.6848(4) 0.6444(5) 0.4379(4) 0.0628(12) Uani 1 1 d . . . H39A H 0.7484 0.6304 0.4521 0.075 Uiso 1 1 calc R . . C40 C 0.6545(4) 0.7081(4) 0.5006(4) 0.0566(11) Uani 1 1 d . . . C41 C 0.7106(4) 0.7563(4) 0.5948(4) 0.0555(11) Uani 1 1 d . . . C42 C 0.8172(4) 0.7436(4) 0.6359(3) 0.0558(11) Uani 1 1 d . . . C43 C 0.8186(5) 0.6468(5) 0.6502(4) 0.0667(13) Uani 1 1 d . . . H43A H 0.7519 0.5836 0.6323 0.080 Uiso 1 1 calc R . . C44 C 0.9207(5) 0.6427(5) 0.6920(4) 0.0743(15) Uani 1 1 d . . . H44A H 0.9201 0.5760 0.7012 0.089 Uiso 1 1 calc R . . C45 C 1.0196(5) 0.7317(6) 0.7193(4) 0.0725(15) Uani 1 1 d . . . C46 C 1.0187(5) 0.8305(5) 0.7023(4) 0.0763(15) Uani 1 1 d . . . H46A H 1.0863 0.8928 0.7188 0.092 Uiso 1 1 calc R . . C47 C 0.9211(4) 0.8377(5) 0.6621(4) 0.0675(13) Uani 1 1 d . . . H47A H 0.9227 0.9045 0.6518 0.081 Uiso 1 1 calc R . . C48 C 1.1300(6) 0.7287(8) 0.7688(6) 0.106(3) Uani 1 1 d . . . H48A H 1.1165 0.6556 0.7756 0.160 Uiso 1 1 calc R . . H48B H 1.1580 0.7730 0.8306 0.160 Uiso 1 1 calc R . . H48C H 1.1850 0.7556 0.7312 0.160 Uiso 1 1 calc R . . C49 C 0.3828(5) 0.6666(4) 0.5505(4) 0.0635(12) Uani 1 1 d . . . H49A H 0.3277 0.6139 0.4969 0.076 Uiso 1 1 calc R . . H49B H 0.4313 0.6348 0.5803 0.076 Uiso 1 1 calc R . . C50 C 0.3208(5) 0.6881(5) 0.6215(5) 0.0739(15) Uani 1 1 d . . . H50A H 0.3748 0.7291 0.6808 0.089 Uiso 1 1 calc R . . H50B H 0.2821 0.7309 0.5969 0.089 Uiso 1 1 calc R . . C51 C 0.1280(6) 0.5321(6) 0.5768(6) 0.091(2) Uani 1 1 d . . . H51A H 0.1333 0.5085 0.5137 0.110 Uiso 1 1 calc R . . H51B H 0.0900 0.5796 0.5717 0.110 Uiso 1 1 calc R . . C52 C 0.0649(7) 0.4360(7) 0.6217(8) 0.114(3) Uani 1 1 d . . . H52A H -0.0024 0.4396 0.6358 0.137 Uiso 1 1 calc R . . H52B H 0.0423 0.3690 0.5790 0.137 Uiso 1 1 calc R . . C53 C 0.1433(7) 0.4419(6) 0.7092(6) 0.096(2) Uani 1 1 d . . . H53A H 0.1562 0.3770 0.7075 0.115 Uiso 1 1 calc R . . H53B H 0.1126 0.4488 0.7640 0.115 Uiso 1 1 calc R . . C54 C 0.2529(6) 0.5401(5) 0.7158(5) 0.0739(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0520(2) 0.0460(3) 0.0506(2) 0.00588(16) 0.01920(16) 0.02367(17) O1 0.129(4) 0.101(4) 0.086(3) 0.010(3) 0.029(3) 0.058(3) N1 0.059(2) 0.048(2) 0.059(2) 0.0098(16) 0.0219(17) 0.0294(17) N2 0.0538(19) 0.053(2) 0.0527(19) 0.0084(16) 0.0163(16) 0.0257(16) N3 0.0540(19) 0.046(2) 0.059(2) 0.0051(16) 0.0216(16) 0.0231(16) N4 0.057(2) 0.052(2) 0.054(2) 0.0064(16) 0.0183(16) 0.0260(17) N5 0.068(3) 0.061(3) 0.080(3) 0.014(2) 0.034(2) 0.022(2) C1 0.061(3) 0.056(3) 0.056(2) 0.012(2) 0.0179(19) 0.030(2) C2 0.069(3) 0.063(3) 0.055(2) 0.011(2) 0.017(2) 0.034(2) C3 0.067(3) 0.061(3) 0.054(2) 0.011(2) 0.021(2) 0.032(2) C4 0.057(2) 0.057(3) 0.049(2) 0.0089(18) 0.0195(18) 0.027(2) C5 0.058(2) 0.053(3) 0.048(2) 0.0036(18) 0.0189(18) 0.0246(19) C6 0.063(2) 0.053(3) 0.053(2) 0.0090(19) 0.0231(19) 0.030(2) C7 0.066(3) 0.063(3) 0.060(3) 0.007(2) 0.025(2) 0.030(2) C8 0.081(3) 0.062(4) 0.058(3) 0.001(2) 0.010(2) 0.034(3) C9 0.099(4) 0.060(3) 0.057(3) 0.012(2) 0.030(3) 0.044(3) C10 0.084(4) 0.089(4) 0.070(3) 0.015(3) 0.041(3) 0.043(3) C11 0.069(3) 0.065(3) 0.065(3) 0.008(2) 0.028(2) 0.030(2) C12 0.144(6) 0.099(6) 0.065(3) 0.011(3) 0.042(4) 0.068(5) C13 0.054(2) 0.051(3) 0.056(2) 0.0055(18) 0.0199(18) 0.0249(19) C14 0.061(2) 0.049(3) 0.060(2) 0.0008(19) 0.019(2) 0.027(2) C15 0.061(2) 0.054(3) 0.060(2) 0.0077(19) 0.019(2) 0.032(2) C16 0.055(2) 0.056(3) 0.056(2) 0.0114(19) 0.0228(18) 0.030(2) C17 0.050(2) 0.055(3) 0.056(2) 0.0113(19) 0.0192(18) 0.0255(19) C18 0.053(2) 0.051(3) 0.059(2) 0.0066(19) 0.0171(19) 0.0242(19) C19 0.058(2) 0.067(3) 0.061(3) 0.007(2) 0.021(2) 0.029(2) C20 0.061(3) 0.069(4) 0.069(3) 0.009(2) 0.027(2) 0.030(2) C21 0.055(3) 0.056(3) 0.082(3) 0.004(2) 0.018(2) 0.025(2) C22 0.067(3) 0.068(4) 0.063(3) 0.012(2) 0.017(2) 0.034(2) C23 0.059(3) 0.067(3) 0.061(3) 0.010(2) 0.023(2) 0.029(2) C24 0.064(3) 0.088(5) 0.115(5) 0.013(4) 0.023(3) 0.041(3) C25 0.050(2) 0.054(3) 0.053(2) 0.0062(18) 0.0194(18) 0.0204(19) C26 0.053(2) 0.060(3) 0.064(3) 0.003(2) 0.018(2) 0.022(2) C27 0.061(3) 0.057(3) 0.062(3) -0.002(2) 0.017(2) 0.025(2) C28 0.059(2) 0.049(3) 0.055(2) 0.0022(18) 0.0191(19) 0.0206(19) C29 0.063(3) 0.051(3) 0.057(2) 0.0042(19) 0.024(2) 0.026(2) C30 0.063(3) 0.049(3) 0.061(3) 0.000(2) 0.020(2) 0.025(2) C31 0.082(3) 0.065(4) 0.063(3) 0.009(2) 0.025(2) 0.034(3) C32 0.092(4) 0.075(4) 0.059(3) 0.009(2) 0.024(3) 0.038(3) C33 0.073(3) 0.080(4) 0.058(3) -0.009(2) 0.019(2) 0.032(3) C34 0.079(3) 0.053(3) 0.082(3) 0.001(2) 0.029(3) 0.032(2) C35 0.075(3) 0.060(3) 0.061(3) 0.006(2) 0.021(2) 0.032(2) C36 0.102(5) 0.098(5) 0.073(4) -0.023(3) 0.018(3) 0.040(4) C37 0.062(3) 0.050(3) 0.058(2) 0.0046(19) 0.023(2) 0.028(2) C38 0.067(3) 0.061(3) 0.069(3) 0.001(2) 0.024(2) 0.035(2) C39 0.061(3) 0.065(3) 0.073(3) 0.003(2) 0.022(2) 0.036(2) C40 0.056(2) 0.055(3) 0.067(3) 0.010(2) 0.022(2) 0.029(2) C41 0.057(2) 0.057(3) 0.063(3) 0.013(2) 0.020(2) 0.032(2) C42 0.060(2) 0.057(3) 0.060(3) 0.009(2) 0.019(2) 0.032(2) C43 0.066(3) 0.062(4) 0.082(3) 0.015(3) 0.025(2) 0.034(2) C44 0.080(3) 0.075(4) 0.086(4) 0.014(3) 0.022(3) 0.050(3) C45 0.070(3) 0.089(5) 0.074(3) 0.009(3) 0.019(3) 0.049(3) C46 0.059(3) 0.079(4) 0.086(4) 0.004(3) 0.018(3) 0.026(3) C47 0.067(3) 0.062(3) 0.077(3) 0.012(2) 0.021(2) 0.029(2) C48 0.081(4) 0.136(8) 0.117(6) 0.003(5) 0.010(4) 0.069(5) C49 0.073(3) 0.055(3) 0.068(3) 0.011(2) 0.030(2) 0.026(2) C50 0.079(3) 0.060(4) 0.086(4) 0.011(3) 0.044(3) 0.022(3) C51 0.077(4) 0.081(5) 0.103(5) 0.019(4) 0.030(3) 0.017(3) C52 0.084(4) 0.084(6) 0.174(9) 0.037(5) 0.052(5) 0.021(4) C53 0.120(6) 0.072(5) 0.113(5) 0.034(4) 0.065(5) 0.038(4) C54 0.090(4) 0.066(4) 0.077(4) 0.008(3) 0.037(3) 0.038(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 N2 2.014(4) . ? Rh1 N4 2.019(4) . ? Rh1 N1 2.020(4) . ? Rh1 N3 2.023(4) . ? Rh1 C49 2.043(5) . ? O1 C54 1.223(8) . ? N1 C4 1.383(6) . ? N1 C1 1.387(6) . ? N2 C13 1.393(6) . ? N2 C16 1.395(6) . ? N3 C25 1.382(6) . ? N3 C28 1.391(6) . ? N4 C37 1.373(6) . ? N4 C40 1.396(6) . ? N5 C54 1.332(8) . ? N5 C51 1.432(8) . ? N5 C50 1.465(7) . ? C1 C41 1.383(7) . ? C1 C2 1.438(7) . ? C2 C3 1.358(7) . ? C3 C4 1.429(7) . ? C4 C5 1.407(7) . ? C5 C13 1.396(7) . ? C5 C6 1.508(6) . ? C6 C7 1.373(7) . ? C6 C11 1.392(7) . ? C7 C8 1.384(7) . ? C8 C9 1.376(8) . ? C9 C10 1.378(9) . ? C9 C12 1.533(8) . ? C10 C11 1.385(7) . ? C13 C14 1.428(7) . ? C14 C15 1.352(7) . ? C15 C16 1.439(7) . ? C16 C17 1.386(7) . ? C17 C25 1.405(7) . ? C17 C18 1.507(6) . ? C18 C19 1.383(7) . ? C18 C23 1.385(7) . ? C19 C20 1.397(7) . ? C20 C21 1.385(8) . ? C21 C22 1.386(7) . ? C21 C24 1.507(7) . ? C22 C23 1.395(7) . ? C25 C26 1.437(7) . ? C26 C27 1.345(7) . ? C27 C28 1.440(7) . ? C28 C29 1.391(7) . ? C29 C37 1.403(7) . ? C29 C30 1.513(6) . ? C30 C35 1.379(8) . ? C30 C31 1.384(8) . ? C31 C32 1.379(8) . ? C32 C33 1.356(9) . ? C33 C34 1.394(9) . ? C33 C36 1.534(7) . ? C34 C35 1.397(7) . ? C37 C38 1.437(7) . ? C38 C39 1.338(7) . ? C39 C40 1.430(7) . ? C40 C41 1.394(7) . ? C41 C42 1.513(6) . ? C42 C43 1.364(8) . ? C42 C47 1.417(8) . ? C43 C44 1.403(8) . ? C44 C45 1.346(9) . ? C45 C46 1.397(9) . ? C45 C48 1.526(8) . ? C46 C47 1.363(8) . ? C49 C50 1.509(7) . ? C51 C52 1.515(10) . ? C52 C53 1.458(12) . ? C53 C54 1.512(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Rh1 N4 174.57(15) . . ? N2 Rh1 N1 89.36(16) . . ? N4 Rh1 N1 91.08(16) . . ? N2 Rh1 N3 89.59(16) . . ? N4 Rh1 N3 90.09(16) . . ? N1 Rh1 N3 178.26(13) . . ? N2 Rh1 C49 98.27(19) . . ? N4 Rh1 C49 87.14(19) . . ? N1 Rh1 C49 90.5(2) . . ? N3 Rh1 C49 88.3(2) . . ? C4 N1 C1 106.3(4) . . ? C4 N1 Rh1 127.2(3) . . ? C1 N1 Rh1 125.7(3) . . ? C13 N2 C16 106.2(4) . . ? C13 N2 Rh1 126.9(3) . . ? C16 N2 Rh1 126.6(3) . . ? C25 N3 C28 106.3(4) . . ? C25 N3 Rh1 126.4(3) . . ? C28 N3 Rh1 125.8(3) . . ? C37 N4 C40 106.7(4) . . ? C37 N4 Rh1 127.3(3) . . ? C40 N4 Rh1 125.9(3) . . ? C54 N5 C51 114.3(5) . . ? C54 N5 C50 125.3(5) . . ? C51 N5 C50 120.2(5) . . ? C41 C1 N1 125.4(4) . . ? C41 C1 C2 125.7(5) . . ? N1 C1 C2 108.9(4) . . ? C3 C2 C1 107.8(4) . . ? C2 C3 C4 107.0(4) . . ? N1 C4 C5 124.4(4) . . ? N1 C4 C3 109.9(4) . . ? C5 C4 C3 125.5(4) . . ? C13 C5 C4 124.2(4) . . ? C13 C5 C6 116.6(4) . . ? C4 C5 C6 119.2(4) . . ? C7 C6 C11 117.9(4) . . ? C7 C6 C5 123.4(4) . . ? C11 C6 C5 118.7(4) . . ? C6 C7 C8 121.5(5) . . ? C9 C8 C7 121.0(5) . . ? C8 C9 C10 117.6(5) . . ? C8 C9 C12 120.3(6) . . ? C10 C9 C12 122.0(6) . . ? C9 C10 C11 121.9(5) . . ? C10 C11 C6 120.1(5) . . ? N2 C13 C5 124.6(4) . . ? N2 C13 C14 109.4(4) . . ? C5 C13 C14 125.7(4) . . ? C15 C14 C13 107.4(4) . . ? C14 C15 C16 108.2(4) . . ? C17 C16 N2 124.7(5) . . ? C17 C16 C15 126.7(4) . . ? N2 C16 C15 108.4(4) . . ? C16 C17 C25 124.3(4) . . ? C16 C17 C18 116.7(4) . . ? C25 C17 C18 118.9(4) . . ? C19 C18 C23 117.8(4) . . ? C19 C18 C17 119.9(4) . . ? C23 C18 C17 122.2(4) . . ? C18 C19 C20 121.8(5) . . ? C21 C20 C19 120.2(5) . . ? C22 C21 C20 118.0(5) . . ? C22 C21 C24 120.7(6) . . ? C20 C21 C24 121.3(5) . . ? C21 C22 C23 121.6(5) . . ? C18 C23 C22 120.5(5) . . ? N3 C25 C17 124.6(4) . . ? N3 C25 C26 109.4(4) . . ? C17 C25 C26 125.9(4) . . ? C27 C26 C25 107.5(4) . . ? C26 C27 C28 107.8(4) . . ? C29 C28 N3 125.7(4) . . ? C29 C28 C27 125.5(4) . . ? N3 C28 C27 108.8(4) . . ? C28 C29 C37 124.5(4) . . ? C28 C29 C30 117.4(4) . . ? C37 C29 C30 118.1(4) . . ? C35 C30 C31 117.8(5) . . ? C35 C30 C29 122.4(5) . . ? C31 C30 C29 119.7(5) . . ? C32 C31 C30 120.9(6) . . ? C33 C32 C31 121.7(6) . . ? C32 C33 C34 118.6(5) . . ? C32 C33 C36 121.3(6) . . ? C34 C33 C36 120.1(6) . . ? C33 C34 C35 119.8(6) . . ? C30 C35 C34 121.2(5) . . ? N4 C37 C29 125.2(4) . . ? N4 C37 C38 109.3(4) . . ? C29 C37 C38 125.4(5) . . ? C39 C38 C37 107.2(4) . . ? C38 C39 C40 108.8(4) . . ? C41 C40 N4 124.9(4) . . ? C41 C40 C39 127.1(5) . . ? N4 C40 C39 108.0(4) . . ? C1 C41 C40 126.1(5) . . ? C1 C41 C42 116.4(4) . . ? C40 C41 C42 117.5(4) . . ? C43 C42 C47 118.3(5) . . ? C43 C42 C41 123.6(5) . . ? C47 C42 C41 118.1(5) . . ? C42 C43 C44 119.9(6) . . ? C45 C44 C43 122.5(6) . . ? C44 C45 C46 117.6(5) . . ? C44 C45 C48 122.8(6) . . ? C46 C45 C48 119.6(6) . . ? C47 C46 C45 121.6(6) . . ? C46 C47 C42 120.1(6) . . ? C50 C49 Rh1 114.5(4) . . ? N5 C50 C49 110.4(5) . . ? N5 C51 C52 105.1(6) . . ? C53 C52 C51 106.2(6) . . ? C52 C53 C54 107.1(6) . . ? O1 C54 N5 126.3(6) . . ? O1 C54 C53 126.4(7) . . ? N5 C54 C53 107.4(6) . . ? _diffrn_measured_fraction_theta_max 0.873 _diffrn_reflns_theta_full 25.68 _diffrn_measured_fraction_theta_full 0.873 _refine_diff_density_max 2.060 _refine_diff_density_min -0.852 _refine_diff_density_rms 0.125