data_mj14 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H38 F3 N4 O3 Rh S' _chemical_formula_weight 838.73 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.5228(2) _cell_length_b 18.4367(16) _cell_length_c 17.3807(15) _cell_angle_alpha 90.00 _cell_angle_beta 101.95(2) _cell_angle_gamma 90.00 _cell_volume 3612.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 83 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 28.0 _exptl_crystal_description plates _exptl_crystal_colour yellow _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1720 _exptl_absorpt_coefficient_mu 0.593 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.9186 _exptl_absorpt_correction_T_max 0.9941 _exptl_absorpt_process_details 'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'SMART CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1 _diffrn_reflns_number 23159 _diffrn_reflns_av_R_equivalents 0.0698 _diffrn_reflns_av_sigmaI/netI 0.0860 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8180 _reflns_number_gt 5130 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'Bruker SMART v5.624 (Bruker 1998)' _computing_cell_refinement 'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)' _computing_data_reduction 'Bruker SHELXTL v6.14 (Bruker 2000)' _computing_structure_solution 'Bruker SHELXTL v6.14' _computing_structure_refinement 'Bruker SHELXTL v6.14' _computing_molecular_graphics 'Bruker SHELXTL v6.14' _computing_publication_material 'Bruker SHELXTL v6.14' _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^)+(0.0580P)^2^+0.5033P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8180 _refine_ls_number_parameters 487 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0984 _refine_ls_R_factor_gt 0.0513 _refine_ls_wR_factor_ref 0.1338 _refine_ls_wR_factor_gt 0.1111 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.46498(3) 0.252411(17) 0.361080(17) 0.02299(10) Uani 1 1 d . . . S1 S 0.15146(11) 0.57030(7) 0.75241(7) 0.0399(3) Uani 1 1 d . . . F1 F -0.0323(3) 0.64640(16) 0.68261(18) 0.0564(8) Uani 1 1 d . . . F2 F -0.0526(3) 0.59891(19) 0.79188(19) 0.0663(9) Uani 1 1 d . . . F3 F -0.0680(3) 0.53215(17) 0.68899(19) 0.0633(9) Uani 1 1 d . . . O1 O 0.1978(3) 0.6380(2) 0.78607(19) 0.0512(9) Uani 1 1 d . . . O2 O 0.1806(3) 0.55445(18) 0.67765(19) 0.0487(9) Uani 1 1 d . . . O3 O 0.1608(3) 0.5104(2) 0.8051(2) 0.0734(13) Uani 1 1 d . . . N1 N 0.3830(3) 0.36222(18) 0.47358(19) 0.0260(8) Uani 1 1 d . . . N2 N 0.5737(3) 0.35742(17) 0.49216(18) 0.0222(7) Uani 1 1 d . . . N3 N 0.5458(3) 0.14229(17) 0.49428(18) 0.0211(7) Uani 1 1 d . . . N4 N 0.3536(3) 0.14586(18) 0.45844(18) 0.0248(8) Uani 1 1 d . . . C1 C 0.4729(4) 0.3298(2) 0.4469(2) 0.0253(9) Uani 1 1 d . . . C2 C 0.2581(4) 0.3495(3) 0.4421(3) 0.0473(13) Uani 1 1 d . . . H2A H 0.2493 0.3141 0.3993 0.071 Uiso 1 1 calc R . . H2B H 0.2199 0.3952 0.4220 0.071 Uiso 1 1 calc R . . H2C H 0.2207 0.3307 0.4838 0.071 Uiso 1 1 calc R . . C3 C 0.4247(4) 0.4094(2) 0.5346(2) 0.0285(10) Uani 1 1 d . . . C4 C 0.3670(4) 0.4517(2) 0.5818(3) 0.0349(11) Uani 1 1 d . . . H4A H 0.2829 0.4532 0.5735 0.042 Uiso 1 1 calc R . . C5 C 0.4370(5) 0.4912(2) 0.6407(3) 0.0415(12) Uani 1 1 d . . . H5A H 0.4004 0.5204 0.6739 0.050 Uiso 1 1 calc R . . C6 C 0.5600(5) 0.4895(2) 0.6528(3) 0.0406(12) Uani 1 1 d . . . H6A H 0.6053 0.5177 0.6941 0.049 Uiso 1 1 calc R . . C7 C 0.6192(4) 0.4474(2) 0.6059(2) 0.0317(10) Uani 1 1 d . . . H7A H 0.7033 0.4464 0.6139 0.038 Uiso 1 1 calc R . . C8 C 0.5479(4) 0.4072(2) 0.5473(2) 0.0261(9) Uani 1 1 d . . . C9 C 0.4551(4) 0.1744(2) 0.4425(2) 0.0231(9) Uani 1 1 d . . . C10 C 0.5010(4) 0.0926(2) 0.5419(2) 0.0233(9) Uani 1 1 d . . . C11 C 0.5564(4) 0.0470(2) 0.6017(2) 0.0281(9) Uani 1 1 d . . . H11A H 0.6403 0.0439 0.6168 0.034 Uiso 1 1 calc R . . C12 C 0.4825(4) 0.0059(2) 0.6383(2) 0.0317(10) Uani 1 1 d . . . H12A H 0.5172 -0.0263 0.6793 0.038 Uiso 1 1 calc R . . C13 C 0.3593(4) 0.0103(2) 0.6170(2) 0.0336(10) Uani 1 1 d . . . H13A H 0.3122 -0.0177 0.6448 0.040 Uiso 1 1 calc R . . C14 C 0.3041(4) 0.0548(2) 0.5560(2) 0.0307(10) Uani 1 1 d . . . H14A H 0.2202 0.0573 0.5403 0.037 Uiso 1 1 calc R . . C15 C 0.3788(4) 0.0956(2) 0.5192(2) 0.0248(9) Uani 1 1 d . . . C16 C 0.2345(4) 0.1593(3) 0.4132(3) 0.0403(12) Uani 1 1 d . . . H16A H 0.2375 0.1968 0.3736 0.060 Uiso 1 1 calc R . . H16B H 0.1837 0.1758 0.4485 0.060 Uiso 1 1 calc R . . H16C H 0.2021 0.1145 0.3870 0.060 Uiso 1 1 calc R . . C17 C 0.6951(4) 0.3502(2) 0.4784(2) 0.0263(9) Uani 1 1 d . . . H17A H 0.7515 0.3643 0.5272 0.032 Uiso 1 1 calc R . . H17B H 0.7049 0.3850 0.4369 0.032 Uiso 1 1 calc R . . C18 C 0.7286(4) 0.2753(2) 0.4544(2) 0.0221(8) Uani 1 1 d . . . H18A H 0.6678 0.2593 0.4078 0.027 Uiso 1 1 calc R . . C19 C 0.7399(3) 0.2159(2) 0.5189(2) 0.0202(8) Uani 1 1 d . . . H19A H 0.7113 0.2359 0.5652 0.024 Uiso 1 1 calc R . . C20 C 0.6711(3) 0.1463(2) 0.4908(2) 0.0220(8) Uani 1 1 d . . . H20A H 0.6773 0.1379 0.4355 0.026 Uiso 1 1 calc R . . H20B H 0.7122 0.1055 0.5222 0.026 Uiso 1 1 calc R . . C21 C 0.8510(4) 0.2848(2) 0.4282(2) 0.0233(9) Uani 1 1 d . . . H21A H 0.8450 0.3192 0.3830 0.028 Uiso 1 1 calc R . . C22 C 0.9347(3) 0.3120(2) 0.5009(2) 0.0248(9) Uani 1 1 d . . . C23 C 0.9858(4) 0.3806(2) 0.5113(3) 0.0338(10) Uani 1 1 d . . . H23A H 0.9773 0.4133 0.4682 0.041 Uiso 1 1 calc R . . C24 C 1.0490(4) 0.4011(3) 0.5846(3) 0.0426(12) Uani 1 1 d . . . H24A H 1.0846 0.4477 0.5919 0.051 Uiso 1 1 calc R . . C25 C 1.0603(4) 0.3537(3) 0.6472(3) 0.0429(12) Uani 1 1 d . . . H25A H 1.1041 0.3680 0.6973 0.051 Uiso 1 1 calc R . . C26 C 1.0086(4) 0.2849(3) 0.6379(3) 0.0338(10) Uani 1 1 d . . . H26A H 1.0170 0.2527 0.6814 0.041 Uiso 1 1 calc R . . C27 C 0.9443(4) 0.2641(2) 0.5641(2) 0.0268(9) Uani 1 1 d . . . C28 C 0.8743(4) 0.1951(2) 0.5448(2) 0.0250(9) Uani 1 1 d . . . H28A H 0.8883 0.1604 0.5901 0.030 Uiso 1 1 calc R . . C29 C 0.9068(3) 0.1621(2) 0.4718(2) 0.0246(9) Uani 1 1 d . . . C30 C 0.9375(4) 0.0904(2) 0.4621(3) 0.0306(10) Uani 1 1 d . . . H30A H 0.9485 0.0577 0.5053 0.037 Uiso 1 1 calc R . . C31 C 0.9520(4) 0.0669(2) 0.3889(3) 0.0348(10) Uani 1 1 d . . . H31A H 0.9742 0.0181 0.3820 0.042 Uiso 1 1 calc R . . C32 C 0.9343(4) 0.1145(2) 0.3257(3) 0.0363(11) Uani 1 1 d . . . H32A H 0.9438 0.0979 0.2757 0.044 Uiso 1 1 calc R . . C33 C 0.9027(4) 0.1863(2) 0.3348(2) 0.0293(10) Uani 1 1 d . . . H33A H 0.8904 0.2186 0.2913 0.035 Uiso 1 1 calc R . . C34 C 0.8892(4) 0.2102(2) 0.4084(2) 0.0234(9) Uani 1 1 d . . . C35 C 0.4504(5) 0.2517(3) 0.1513(3) 0.0494(14) Uani 1 1 d . . . H35A H 0.4486 0.2955 0.1182 0.059 Uiso 1 1 calc R . . H35B H 0.4472 0.2074 0.1188 0.059 Uiso 1 1 calc R . . C36 C 0.5557(5) 0.2516(2) 0.2231(2) 0.0392(11) Uani 1 1 d . . . H36A H 0.6377 0.2508 0.2125 0.047 Uiso 1 1 calc R . . C37 C 0.5204(5) 0.3172(2) 0.2685(2) 0.0358(11) Uani 1 1 d . . . H37A H 0.5699 0.3619 0.2797 0.043 Uiso 1 1 calc R . . C38 C 0.3989(5) 0.3178(2) 0.2563(2) 0.0368(11) Uani 1 1 d . . . H38A H 0.3516 0.3632 0.2572 0.044 Uiso 1 1 calc R . . C39 C 0.3548(5) 0.2528(2) 0.2016(3) 0.0411(11) Uani 1 1 d . . . H39A H 0.2699 0.2533 0.1732 0.049 Uiso 1 1 calc R . . C40 C 0.3965(4) 0.1877(2) 0.2566(2) 0.0326(10) Uani 1 1 d . . . H40A H 0.3480 0.1429 0.2574 0.039 Uiso 1 1 calc R . . C41 C 0.5180(4) 0.1873(2) 0.2693(2) 0.0317(10) Uani 1 1 d . . . H41A H 0.5661 0.1419 0.2807 0.038 Uiso 1 1 calc R . . C42 C -0.0053(4) 0.5865(3) 0.7271(3) 0.0407(12) 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 0.03103(17) 0.01884(16) 0.01943(15) 0.00047(14) 0.00600(12) -0.00133(15) S1 0.0399(7) 0.0431(7) 0.0354(6) 0.0092(6) 0.0049(5) -0.0065(5) F1 0.056(2) 0.0522(19) 0.0575(19) 0.0167(16) 0.0032(15) 0.0030(15) F2 0.061(2) 0.085(3) 0.060(2) 0.0084(18) 0.0266(17) -0.0011(18) F3 0.054(2) 0.0497(19) 0.079(2) -0.0004(17) -0.0041(17) -0.0127(15) O1 0.049(2) 0.057(2) 0.046(2) -0.0117(18) 0.0068(17) -0.0219(18) O2 0.057(2) 0.045(2) 0.048(2) -0.0058(17) 0.0195(18) 0.0037(17) O3 0.052(2) 0.085(3) 0.077(3) 0.061(2) -0.002(2) -0.010(2) N1 0.0286(19) 0.0250(18) 0.0261(18) -0.0014(15) 0.0094(15) 0.0043(15) N2 0.0289(19) 0.0172(17) 0.0219(17) -0.0028(14) 0.0090(15) 0.0020(14) N3 0.0252(18) 0.0171(17) 0.0225(17) 0.0030(14) 0.0081(14) -0.0042(13) N4 0.0253(19) 0.0256(18) 0.0229(17) 0.0015(14) 0.0040(15) -0.0036(14) C1 0.028(2) 0.026(2) 0.021(2) 0.0042(17) 0.0045(18) 0.0049(17) C2 0.033(3) 0.053(3) 0.054(3) -0.011(3) 0.005(2) 0.011(2) C3 0.039(3) 0.024(2) 0.025(2) 0.0036(18) 0.0113(19) 0.0071(19) C4 0.045(3) 0.027(2) 0.038(3) 0.006(2) 0.022(2) 0.008(2) C5 0.070(4) 0.027(2) 0.036(3) 0.003(2) 0.030(3) 0.013(2) C6 0.075(4) 0.021(2) 0.029(2) -0.0067(19) 0.016(2) -0.001(2) C7 0.043(3) 0.023(2) 0.030(2) -0.0034(18) 0.009(2) -0.0038(19) C8 0.041(3) 0.016(2) 0.025(2) 0.0009(17) 0.0124(19) 0.0039(17) C9 0.028(2) 0.021(2) 0.021(2) -0.0036(17) 0.0074(17) -0.0047(17) C10 0.030(2) 0.022(2) 0.0199(19) -0.0031(16) 0.0095(17) -0.0076(17) C11 0.038(3) 0.024(2) 0.023(2) 0.0002(17) 0.0077(19) -0.0041(18) C12 0.049(3) 0.023(2) 0.023(2) 0.0010(18) 0.008(2) -0.008(2) C13 0.048(3) 0.026(2) 0.031(2) -0.0002(19) 0.019(2) -0.010(2) C14 0.034(2) 0.029(2) 0.032(2) -0.0039(19) 0.013(2) -0.0094(19) C15 0.031(2) 0.024(2) 0.021(2) -0.0033(17) 0.0095(18) -0.0042(17) C16 0.028(3) 0.049(3) 0.044(3) 0.009(2) 0.008(2) -0.005(2) C17 0.026(2) 0.021(2) 0.034(2) -0.0031(18) 0.0108(18) -0.0009(17) C18 0.026(2) 0.0177(18) 0.023(2) -0.0008(16) 0.0076(17) -0.0002(15) C19 0.026(2) 0.0184(19) 0.0188(19) -0.0035(16) 0.0100(16) -0.0003(16) C20 0.026(2) 0.019(2) 0.023(2) -0.0010(16) 0.0093(17) -0.0017(16) C21 0.030(2) 0.018(2) 0.026(2) 0.0036(17) 0.0160(18) -0.0024(17) C22 0.024(2) 0.022(2) 0.034(2) -0.0063(18) 0.0176(18) -0.0028(16) C23 0.031(2) 0.027(2) 0.048(3) -0.005(2) 0.020(2) -0.0048(19) C24 0.034(3) 0.039(3) 0.059(3) -0.022(3) 0.021(2) -0.011(2) C25 0.033(3) 0.054(3) 0.041(3) -0.021(3) 0.006(2) -0.005(2) C26 0.029(2) 0.042(3) 0.031(2) -0.006(2) 0.009(2) -0.003(2) C27 0.023(2) 0.028(2) 0.032(2) -0.0067(17) 0.0106(17) -0.0007(16) C28 0.032(2) 0.025(2) 0.020(2) 0.0009(17) 0.0098(18) -0.0005(18) C29 0.019(2) 0.026(2) 0.029(2) -0.0007(18) 0.0080(17) -0.0015(16) C30 0.031(2) 0.025(2) 0.037(2) -0.0003(19) 0.010(2) 0.0036(18) C31 0.037(3) 0.023(2) 0.047(3) -0.006(2) 0.016(2) 0.0036(19) C32 0.043(3) 0.034(3) 0.038(3) -0.012(2) 0.022(2) 0.000(2) C33 0.036(2) 0.030(2) 0.026(2) -0.0020(18) 0.0163(19) -0.0044(19) C34 0.029(2) 0.022(2) 0.022(2) -0.0019(17) 0.0122(17) -0.0028(17) C35 0.091(4) 0.036(3) 0.021(2) 0.002(2) 0.010(2) -0.011(3) C36 0.065(3) 0.032(2) 0.026(2) -0.003(2) 0.019(2) -0.010(2) C37 0.062(3) 0.022(2) 0.025(2) 0.0042(18) 0.013(2) -0.011(2) C38 0.061(3) 0.019(2) 0.026(2) 0.0062(18) -0.002(2) -0.001(2) C39 0.058(3) 0.032(2) 0.027(2) 0.001(2) -0.007(2) -0.005(2) C40 0.050(3) 0.023(2) 0.021(2) -0.0034(18) -0.001(2) -0.009(2) C41 0.052(3) 0.019(2) 0.026(2) -0.0054(18) 0.012(2) -0.001(2) C42 0.044(3) 0.037(3) 0.038(3) 0.004(2) 0.002(2) -0.009(2) _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 C9 2.036(4) . ? Rh1 C1 2.052(4) . ? Rh1 C40 2.180(4) . ? Rh1 C41 2.183(4) . ? Rh1 C38 2.185(4) . ? Rh1 C37 2.202(4) . ? S1 O3 1.425(3) . ? S1 O1 1.435(3) . ? S1 O2 1.438(3) . ? S1 C42 1.794(5) . ? F1 C42 1.347(5) . ? F2 C42 1.368(6) . ? F3 C42 1.329(5) . ? N1 C1 1.359(5) . ? N1 C3 1.379(5) . ? N1 C2 1.448(6) . ? N2 C1 1.360(5) . ? N2 C8 1.402(5) . ? N2 C17 1.473(5) . ? N3 C9 1.365(5) . ? N3 C10 1.403(5) . ? N3 C20 1.460(5) . ? N4 C9 1.363(5) . ? N4 C15 1.390(5) . ? N4 C16 1.455(5) . ? C3 C8 1.392(6) . ? C3 C4 1.396(6) . ? C4 C5 1.373(7) . ? C5 C6 1.390(7) . ? C6 C7 1.401(6) . ? C7 C8 1.384(6) . ? C10 C15 1.382(6) . ? C10 C11 1.386(6) . ? C11 C12 1.387(6) . ? C12 C13 1.394(6) . ? C13 C14 1.386(6) . ? C14 C15 1.395(5) . ? C17 C18 1.514(5) . ? C18 C19 1.553(5) . ? C18 C21 1.579(5) . ? C19 C20 1.535(5) . ? C19 C28 1.568(5) . ? C21 C34 1.505(5) . ? C21 C22 1.508(6) . ? C22 C23 1.390(6) . ? C22 C27 1.396(6) . ? C23 C24 1.383(7) . ? C24 C25 1.380(7) . ? C25 C26 1.396(7) . ? C26 C27 1.397(6) . ? C27 C28 1.506(5) . ? C28 C29 1.522(5) . ? C29 C30 1.387(6) . ? C29 C34 1.397(5) . ? C30 C31 1.386(6) . ? C31 C32 1.388(6) . ? C32 C33 1.390(6) . ? C33 C34 1.392(5) . ? C35 C39 1.542(7) . ? C35 C36 1.550(7) . ? C36 C41 1.543(6) . ? C36 C37 1.544(6) . ? C37 C38 1.372(7) . ? C38 C39 1.549(6) . ? C39 C40 1.546(6) . ? C40 C41 1.372(6) . ? 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 C9 Rh1 C1 89.19(15) . . ? C9 Rh1 C40 97.48(15) . . ? C1 Rh1 C40 160.03(17) . . ? C9 Rh1 C41 100.60(16) . . ? C1 Rh1 C41 159.49(17) . . ? C40 Rh1 C41 36.67(17) . . ? C9 Rh1 C38 155.29(17) . . ? C1 Rh1 C38 100.23(16) . . ? C40 Rh1 C38 66.66(16) . . ? C41 Rh1 C38 78.26(17) . . ? C9 Rh1 C37 163.09(17) . . ? C1 Rh1 C37 100.29(16) . . ? C40 Rh1 C37 78.30(16) . . ? C41 Rh1 C37 66.20(16) . . ? C38 Rh1 C37 36.45(18) . . ? O3 S1 O1 116.2(2) . . ? O3 S1 O2 115.0(3) . . ? O1 S1 O2 114.1(2) . . ? O3 S1 C42 103.0(2) . . ? O1 S1 C42 103.1(2) . . ? O2 S1 C42 103.0(2) . . ? C1 N1 C3 111.8(4) . . ? C1 N1 C2 124.6(4) . . ? C3 N1 C2 123.6(4) . . ? C1 N2 C8 111.4(3) . . ? C1 N2 C17 126.7(3) . . ? C8 N2 C17 120.8(3) . . ? C9 N3 C10 110.4(3) . . ? C9 N3 C20 125.4(3) . . ? C10 N3 C20 123.1(3) . . ? C9 N4 C15 111.1(3) . . ? C9 N4 C16 125.3(3) . . ? C15 N4 C16 123.3(3) . . ? N1 C1 N2 104.9(3) . . ? N1 C1 Rh1 129.2(3) . . ? N2 C1 Rh1 125.8(3) . . ? N1 C3 C8 106.6(3) . . ? N1 C3 C4 132.2(4) . . ? C8 C3 C4 121.2(4) . . ? C5 C4 C3 117.1(5) . . ? C4 C5 C6 121.6(4) . . ? C5 C6 C7 121.9(4) . . ? C8 C7 C6 116.0(4) . . ? C7 C8 C3 122.1(4) . . ? C7 C8 N2 132.5(4) . . ? C3 C8 N2 105.3(4) . . ? N4 C9 N3 105.6(3) . . ? N4 C9 Rh1 126.0(3) . . ? N3 C9 Rh1 128.3(3) . . ? C15 C10 C11 121.5(4) . . ? C15 C10 N3 106.4(3) . . ? C11 C10 N3 132.1(4) . . ? C10 C11 C12 116.4(4) . . ? C11 C12 C13 122.3(4) . . ? C14 C13 C12 121.2(4) . . ? C13 C14 C15 116.2(4) . . ? C10 C15 N4 106.5(3) . . ? C10 C15 C14 122.4(4) . . ? N4 C15 C14 131.1(4) . . ? N2 C17 C18 115.6(3) . . ? C17 C18 C19 115.6(3) . . ? C17 C18 C21 105.8(3) . . ? C19 C18 C21 109.9(3) . . ? C20 C19 C18 113.6(3) . . ? C20 C19 C28 107.5(3) . . ? C18 C19 C28 108.1(3) . . ? N3 C20 C19 118.6(3) . . ? C34 C21 C22 109.2(3) . . ? C34 C21 C18 106.6(3) . . ? C22 C21 C18 104.4(3) . . ? C23 C22 C27 120.7(4) . . ? C23 C22 C21 126.3(4) . . ? C27 C22 C21 112.4(3) . . ? C24 C23 C22 119.7(4) . . ? C25 C24 C23 119.9(4) . . ? C24 C25 C26 121.1(4) . . ? C25 C26 C27 119.2(4) . . ? C22 C27 C26 119.3(4) . . ? C22 C27 C28 114.1(4) . . ? C26 C27 C28 126.4(4) . . ? C27 C28 C29 108.0(3) . . ? C27 C28 C19 108.0(3) . . ? C29 C28 C19 104.9(3) . . ? C30 C29 C34 120.5(4) . . ? C30 C29 C28 126.5(4) . . ? C34 C29 C28 112.6(3) . . ? C31 C30 C29 119.4(4) . . ? C30 C31 C32 120.2(4) . . ? C31 C32 C33 120.8(4) . . ? C32 C33 C34 119.2(4) . . ? C33 C34 C29 119.9(4) . . ? C33 C34 C21 126.4(4) . . ? C29 C34 C21 113.6(3) . . ? C39 C35 C36 94.4(3) . . ? C41 C36 C37 101.7(3) . . ? C41 C36 C35 99.4(4) . . ? C37 C36 C35 99.5(4) . . ? C38 C37 C36 107.2(4) . . ? C38 C37 Rh1 71.1(3) . . ? C36 C37 Rh1 95.5(2) . . ? C37 C38 C39 106.4(4) . . ? C37 C38 Rh1 72.4(2) . . ? C39 C38 Rh1 95.6(3) . . ? C35 C39 C40 100.0(4) . . ? C35 C39 C38 100.1(4) . . ? C40 C39 C38 101.6(3) . . ? C41 C40 C39 106.3(4) . . ? C41 C40 Rh1 71.8(2) . . ? C39 C40 Rh1 95.9(3) . . ? C40 C41 C36 107.4(4) . . ? C40 C41 Rh1 71.5(2) . . ? C36 C41 Rh1 96.3(2) . . ? F3 C42 F1 107.1(4) . . ? F3 C42 F2 105.6(4) . . ? F1 C42 F2 104.6(4) . . ? F3 C42 S1 114.4(4) . . ? F1 C42 S1 112.2(3) . . ? F2 C42 S1 112.3(3) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.689 _refine_diff_density_min -1.203 _refine_diff_density_rms 0.101 # Formatted by publCIF