# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_compnd_5 #TrackingRef 'web_deposit_cif_file_0_RamonMacias_1351006680.compound_5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '3 (C26 H38 B9 N P2 Rh S), 3 (C F3 S O3), 5 (C H2 Cl2)' _chemical_formula_sum 'C86 H124 B27 Cl10 F9 N3 O9 P6 Rh3 S6' _chemical_formula_weight 2848.16 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.722(3) _cell_length_b 17.815(4) _cell_length_c 23.470(5) _cell_angle_alpha 106.782(4) _cell_angle_beta 96.410(4) _cell_angle_gamma 94.265(4) _cell_volume 6215(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4048 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 22.64 _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.169 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.522 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2880 _exptl_absorpt_coefficient_mu 0.852 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7210 _exptl_absorpt_correction_T_max 0.9145 _exptl_absorpt_process_details ; Multi-scan correction included in APEX2 package (Bruker AXS, 2008) ; _exptl_special_details ; Data collection was carried out with a conventional strategy to collect the whole Ewald sphere; however the completeness estimated was slightly below 1.0 for the standard sth/l=0.6. Although the obtained crystals were not very intense (ratio observed/ collected around 50%), the number of measured (29709 refl.) and observed reflections (14227 refl.) assured an statistically adequate refinement (ratio parametres/obs. refl. approx 1:10) ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX DUO system' _diffrn_measurement_method '\w rotations with narrow frames' _diffrn_detector_area_resol_mean 8.26 _diffrn_standards_decay_% no-decay _diffrn_reflns_number 52276 _diffrn_reflns_av_R_equivalents 0.0874 _diffrn_reflns_av_sigmaI/netI 0.1892 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 29.71 _reflns_number_total 29709 _reflns_number_gt 14227 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v. 2008.4 (Bruker AXS, 2008)' _computing_cell_refinement 'APEX2 v. 2008.4 (Bruker AXS, 2008)' _computing_data_reduction 'APEX2 v. 2008.4 (Bruker AXS, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP _computing_publication_material ENCIFER _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. The structure was solved by Patterson method and anisotropic refinement of all non hydrogen atoms was applied. Hydrogen atoms were included in all cases in calculated positions and refined with a positional and thermal riding model. No clear position was observed for the three hydride atoms, and they were not included in the model. The asymmetric unit contains three rhodathiaborane cations, three triflate anions and five solvent molecules of dichloromethane. A static disorder has been observed in a triflate anion. It has been modeled with two sets of positions with complementary occupancy factors (0.55/0.45). Residual electron density peaks are observed around the metal atoms and have no chemical sense. ; _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^)+(0.0721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 29709 _refine_ls_number_parameters 1424 _refine_ls_number_restraints 57 _refine_ls_R_factor_all 0.1838 _refine_ls_R_factor_gt 0.0747 _refine_ls_wR_factor_ref 0.1906 _refine_ls_wR_factor_gt 0.1485 _refine_ls_goodness_of_fit_ref 0.978 _refine_ls_restrained_S_all 0.978 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _iucr_refine_instructions_details ; TITL fjl158d_0mprueba in P-1 CELL 0.71073 15.7217 17.8155 23.4704 106.782 96.410 94.265 ZERR 2.00 0.0034 0.0038 0.0049 0.004 0.004 0.004 LATT 1 SFAC C H N B S CL RH P O F UNIT 172 248 6 54 12 20 6 12 18 18 MERG 2 OMIT 1 0 0 OMIT 0 -1 1 OMIT 0 0 1 OMIT 0 1 0 OMIT -5 4 3 OMIT -8 3 23 OMIT 1 -9 3 OMIT 7 13 15 OMIT 0 2 1 OMIT -3 -6 6 OMIT -3 -7 9 OMIT 3 -1 4 OMIT -2 5 2 OMIT -5 -7 9 OMIT -6 -9 5 OMIT -2 -4 2 OMIT -4 -5 8 OMIT -1 0 1 OMIT 8 -21 8 OMIT 15 -16 9 OMIT 4 -4 1 FMAP 2 PLAN 40 ACTA 50.00 BOND $H L.S. 2 TEMP -173.00 WGHT 0.072100 FVAR 0.21100 0.44712 B61 4 0.125750 0.736847 0.743216 11.00000 0.03550 0.04118 = 0.05526 0.00514 -0.01927 -0.00658 AFIX 153 H61B 2 0.080418 0.755316 0.710772 11.00000 -1.20000 AFIX 0 MOLE 1 N1 3 0.062745 0.833175 0.852778 11.00000 0.02595 0.03869 = 0.06268 0.03166 0.01244 0.00132 RH11 7 0.248603 0.819938 0.799941 11.00000 0.02514 0.02782 = 0.03259 0.00145 0.00632 0.00079 P1 8 0.268469 0.889177 0.731113 11.00000 0.03500 0.03795 = 0.03201 0.00959 0.00081 0.00801 S21 5 0.333830 0.717092 0.764054 11.00000 0.04819 0.02513 = 0.04943 0.00888 0.01374 0.00956 B31 4 0.129579 0.782061 0.821746 11.00000 0.02253 0.04165 = 0.03497 0.01697 0.00514 -0.00093 B41 4 0.289552 0.686835 0.825963 11.00000 0.04016 0.03172 = 0.06942 0.02455 0.01223 0.00745 AFIX 153 H41B 2 0.344935 0.701120 0.863169 11.00000 -1.20000 AFIX 0 B51 4 0.223543 0.702478 0.713676 11.00000 0.06061 0.06093 = 0.02983 -0.00739 0.00192 0.00620 AFIX 153 H51B 2 0.228891 0.704745 0.667001 11.00000 -1.20000 AFIX 0 B71 4 0.191730 0.730584 0.854883 11.00000 0.03885 0.05699 = 0.05191 0.02744 0.01654 0.00027 AFIX 153 H71B 2 0.196840 0.746492 0.905020 11.00000 -1.20000 AFIX 0 B81 4 0.251922 0.622353 0.747534 11.00000 0.07196 0.01719 = 0.12260 0.00294 0.03342 0.00015 AFIX 153 H81B 2 0.272918 0.564402 0.723126 11.00000 -1.20000 AFIX 0 B91 4 0.100395 0.683342 0.795423 11.00000 0.04077 0.02927 = 0.08654 0.02153 0.00616 -0.00924 AFIX 153 H91B 2 0.034100 0.659844 0.799701 11.00000 -1.20000 AFIX 0 B101 4 0.191875 0.632082 0.806289 11.00000 0.07185 0.04067 = 0.06341 0.03157 0.00909 -0.00341 AFIX 153 H11U 2 0.184365 0.581595 0.825437 11.00000 -1.20000 AFIX 0 B111 4 0.148447 0.634217 0.734021 11.00000 0.05635 0.04348 = 0.08882 -0.01600 0.00546 -0.01512 AFIX 153 H11X 2 0.108936 0.583491 0.698885 11.00000 -1.20000 AFIX 0 C1 1 0.069732 0.857698 0.912591 11.00000 0.05753 0.09630 = 0.05940 0.02071 0.02132 0.03446 AFIX 43 H1 2 0.116630 0.844155 0.935446 11.00000 -1.20000 AFIX 0 C2 1 0.011430 0.901733 0.941981 11.00000 0.07648 0.09105 = 0.08856 0.02528 0.03909 0.03753 AFIX 43 H2 2 0.016652 0.916789 0.984595 11.00000 -1.20000 AFIX 0 C3 1 -0.061267 0.900405 0.849671 11.00000 0.05758 0.08744 = 0.12298 0.07580 0.03625 0.04159 AFIX 43 H3 2 -0.106743 0.915554 0.826653 11.00000 -1.20000 AFIX 0 C4 1 -0.053658 0.923658 0.909938 11.00000 0.05298 0.06264 = 0.09873 0.03939 0.04170 0.01452 AFIX 43 H4 2 -0.093807 0.955327 0.929893 11.00000 -1.20000 AFIX 0 C5 1 -0.001699 0.853734 0.821136 11.00000 0.04549 0.06408 = 0.07809 0.04312 0.01850 0.01747 AFIX 43 H5 2 -0.007457 0.836505 0.778490 11.00000 -1.20000 AFIX 0 C6 1 0.303397 0.979752 0.933760 11.00000 0.03420 0.02147 = 0.03254 0.00608 0.01464 0.00081 C7 1 0.228271 1.009627 0.918274 11.00000 0.05112 0.02088 = 0.03429 0.01125 0.01059 0.00946 AFIX 43 H7 2 0.198876 0.989778 0.878399 11.00000 -1.20000 AFIX 0 C9 1 0.195340 1.068290 0.960339 11.00000 0.04878 0.02946 = 0.05855 0.01783 0.02766 0.01725 AFIX 43 H9 2 0.142696 1.086872 0.949433 11.00000 -1.20000 AFIX 0 C10 1 0.238441 1.099315 1.017323 11.00000 0.05440 0.02544 = 0.03508 0.00453 0.02179 0.00204 AFIX 43 H10 2 0.216817 1.140457 1.045717 11.00000 -1.20000 AFIX 0 C11 1 0.313589 1.070438 1.033304 11.00000 0.05365 0.02772 = 0.02943 -0.00769 0.01180 -0.01071 AFIX 43 H11 2 0.342692 1.090940 1.073226 11.00000 -1.20000 AFIX 0 C12 1 0.346853 1.012530 0.992334 11.00000 0.04097 0.02884 = 0.03187 0.00483 0.00581 -0.00620 AFIX 43 H12 2 0.399643 0.994540 1.003725 11.00000 -1.20000 AFIX 0 C13 1 0.391300 0.845061 0.928736 11.00000 0.03286 0.01910 = 0.02907 0.00462 0.00834 0.00215 C14 1 0.343006 0.827706 0.970278 11.00000 0.03442 0.03555 = 0.04393 0.01214 0.01363 -0.00145 AFIX 43 H14 2 0.288119 0.846126 0.974040 11.00000 -1.20000 AFIX 0 C15 1 0.374490 0.783520 1.006418 11.00000 0.06747 0.02498 = 0.04207 0.01680 0.02506 0.00314 AFIX 43 H15 2 0.340103 0.770354 1.033701 11.00000 -1.20000 AFIX 0 C16 1 0.455190 0.758712 1.002931 11.00000 0.06595 0.03120 = 0.03313 0.01387 0.01545 0.01619 AFIX 43 H16 2 0.477028 0.729402 1.028205 11.00000 -1.20000 AFIX 0 C17 1 0.503349 0.776623 0.962892 11.00000 0.04270 0.04361 = 0.03322 0.02150 0.00646 0.01142 AFIX 43 H17 2 0.558998 0.759574 0.960194 11.00000 -1.20000 AFIX 0 C18 1 0.471769 0.819577 0.926011 11.00000 0.03724 0.02634 = 0.03173 0.01072 0.00389 -0.00049 AFIX 43 H18 2 0.506261 0.831634 0.898377 11.00000 -1.20000 AFIX 0 C19 1 0.441870 0.946631 0.859560 11.00000 0.02594 0.02743 = 0.02323 0.01265 0.00392 0.00305 C20 1 0.469693 1.026494 0.883598 11.00000 0.04116 0.03312 = 0.03380 0.01643 0.00336 -0.00387 AFIX 43 H20 2 0.440606 1.059101 0.913046 11.00000 -1.20000 AFIX 0 C21 1 0.540301 1.058534 0.864386 11.00000 0.05923 0.04457 = 0.03614 0.01926 -0.00230 -0.02372 AFIX 43 H21 2 0.559061 1.113372 0.880189 11.00000 -1.20000 AFIX 0 C22 1 0.582386 1.011645 0.823154 11.00000 0.04013 0.07244 = 0.04419 0.02282 0.00860 -0.01576 AFIX 43 H22 2 0.630458 1.034385 0.810291 11.00000 -1.20000 AFIX 0 C23 1 0.557555 0.932238 0.799439 11.00000 0.03898 0.05788 = 0.03607 0.01979 0.02069 -0.00001 AFIX 43 H23 2 0.588215 0.899841 0.770971 11.00000 -1.20000 AFIX 0 C24 1 0.486018 0.900339 0.818274 11.00000 0.03708 0.03457 = 0.02996 0.01430 0.00402 0.00677 AFIX 43 H24 2 0.467570 0.845471 0.802163 11.00000 -1.20000 AFIX 0 C25 1 0.295143 0.996288 0.759986 11.00000 0.03552 0.04921 = 0.04708 0.01859 0.00923 0.01152 AFIX 137 H25A 2 0.296263 1.018232 0.726263 11.00000 -1.50000 H25B 2 0.351831 1.008690 0.784678 11.00000 -1.50000 H25C 2 0.251624 1.019315 0.784484 11.00000 -1.50000 AFIX 0 C26 1 0.349827 0.858656 0.683662 11.00000 0.06126 0.06148 = 0.02554 0.01334 0.00321 0.01838 AFIX 137 H26A 2 0.337958 0.801961 0.662841 11.00000 -1.50000 H26B 2 0.406501 0.869650 0.708307 11.00000 -1.50000 H26C 2 0.349291 0.887750 0.654017 11.00000 -1.50000 AFIX 0 C27 1 0.173360 0.878966 0.678403 11.00000 0.04254 0.04766 = 0.03978 0.01168 -0.00597 0.00220 AFIX 137 H27A 2 0.124852 0.895021 0.700208 11.00000 -1.50000 H27B 2 0.160393 0.823794 0.653556 11.00000 -1.50000 H27C 2 0.182861 0.912501 0.652640 11.00000 -1.50000 AFIX 0 MOLE 2 N2 3 0.434639 0.420623 0.128430 11.00000 0.02843 0.02193 = 0.02459 0.00673 0.00599 0.00690 S22 5 0.162390 0.379229 0.233883 11.00000 0.03359 0.03138 = 0.03700 0.01804 0.01095 0.00378 P2 8 0.346354 0.900759 0.880388 11.00000 0.02593 0.02187 = 0.02992 0.00522 0.00715 0.00207 RH12 7 0.254074 0.447172 0.186468 11.00000 0.02593 0.02158 = 0.02240 0.00922 0.00667 0.00672 P3 8 0.259086 0.572136 0.254110 11.00000 0.02921 0.02272 = 0.02523 0.00779 0.00575 0.00495 P4 8 0.150854 0.465357 0.112282 11.00000 0.02451 0.02343 = 0.02721 0.01090 0.00568 0.00648 B32 4 0.364414 0.395848 0.162199 11.00000 0.02845 0.02772 = 0.03100 0.01575 0.00628 0.01279 B42 4 0.191942 0.300194 0.166941 11.00000 0.04421 0.02696 = 0.04446 0.01426 0.01004 -0.00077 AFIX 153 H42B 2 0.133859 0.267051 0.135065 11.00000 -1.20000 AFIX 0 B52 4 0.279218 0.399441 0.275279 11.00000 0.04228 0.02656 = 0.02630 0.01083 0.01294 0.01125 AFIX 153 H52B 2 0.282818 0.438073 0.322723 11.00000 -1.20000 AFIX 0 B62 4 0.373908 0.410953 0.239037 11.00000 0.03696 0.02200 = 0.01485 0.00285 0.00725 0.01171 AFIX 153 H62B 2 0.426839 0.455660 0.268178 11.00000 -1.20000 AFIX 0 B72 4 0.288126 0.315181 0.132475 11.00000 0.03801 0.02429 = 0.02322 0.01141 0.00803 0.00713 AFIX 153 H72B 2 0.276631 0.289157 0.082399 11.00000 -1.20000 AFIX 0 B82 4 0.231657 0.292285 0.244083 11.00000 0.05525 0.02662 = 0.03065 0.01525 0.01073 0.01086 AFIX 153 H82B 2 0.205694 0.251583 0.268123 11.00000 -1.20000 AFIX 0 B92 4 0.382171 0.315938 0.187155 11.00000 0.04639 0.01850 = 0.03923 0.01193 0.01471 0.01355 AFIX 153 H92B 2 0.442411 0.287286 0.178415 11.00000 -1.20000 AFIX 0 B102 4 0.284025 0.256692 0.183396 11.00000 0.06057 0.02296 = 0.03804 0.01669 0.01595 0.01033 AFIX 153 H11Z 2 0.281488 0.190922 0.165996 11.00000 -1.20000 AFIX 0 B112 4 0.341443 0.321238 0.254239 11.00000 0.05249 0.03388 = 0.03370 0.02273 0.00952 0.01827 AFIX 153 H11Y 2 0.381188 0.303485 0.289848 11.00000 -1.20000 AFIX 0 C41 1 0.514021 0.450503 0.155549 11.00000 0.03652 0.03784 = 0.03065 0.00745 -0.00078 0.00748 AFIX 43 H41 2 0.527157 0.457660 0.197407 11.00000 -1.20000 AFIX 0 C42 1 0.577735 0.471425 0.125645 11.00000 0.02772 0.05097 = 0.05432 0.01224 0.01269 0.00441 AFIX 43 H42 2 0.633654 0.492996 0.146293 11.00000 -1.20000 AFIX 0 C43 1 0.558560 0.460424 0.065917 11.00000 0.04311 0.02976 = 0.05830 0.01752 0.02691 0.01638 AFIX 43 H43 2 0.601680 0.473738 0.044075 11.00000 -1.20000 AFIX 0 C44 1 0.477070 0.430103 0.036650 11.00000 0.04465 0.03610 = 0.04032 0.02294 0.01870 0.01512 AFIX 43 H44 2 0.463299 0.422946 -0.005165 11.00000 -1.20000 AFIX 0 C45 1 0.416268 0.410451 0.068711 11.00000 0.03511 0.02305 = 0.03473 0.00992 0.00806 0.00494 AFIX 43 H45 2 0.359933 0.389213 0.048728 11.00000 -1.20000 AFIX 0 C46 1 0.190267 0.509878 0.057995 11.00000 0.02750 0.02453 = 0.02546 0.00885 0.00665 0.00831 C47 1 0.267491 0.560430 0.071308 11.00000 0.02105 0.02539 = 0.03073 0.01349 0.00736 0.00644 AFIX 43 H47 2 0.303859 0.567561 0.108049 11.00000 -1.20000 AFIX 0 C48 1 0.291282 0.599657 0.032187 11.00000 0.03224 0.02091 = 0.03412 0.01351 0.00735 0.00533 AFIX 43 H48 2 0.343239 0.634356 0.042386 11.00000 -1.20000 AFIX 0 C49 1 0.240288 0.589046 -0.021815 11.00000 0.04077 0.03044 = 0.03467 0.01857 0.01848 0.01188 AFIX 43 H49 2 0.256594 0.616701 -0.048674 11.00000 -1.20000 AFIX 0 C51 1 0.139810 0.498377 0.002585 11.00000 0.03107 0.02519 = 0.02945 0.01039 0.00315 0.00208 AFIX 43 H51 2 0.088038 0.463396 -0.008089 11.00000 -1.20000 AFIX 0 C52 1 0.066663 0.525970 0.139465 11.00000 0.02504 0.01888 = 0.02152 0.00082 0.00587 0.00380 C53 1 0.045354 0.589558 0.119004 11.00000 0.03004 0.03019 = 0.03848 0.01743 0.00398 0.00547 AFIX 43 H53 2 0.075207 0.602148 0.089348 11.00000 -1.20000 AFIX 0 C54 1 -0.018030 0.633988 0.141155 11.00000 0.03892 0.03211 = 0.03639 0.01022 0.00315 0.01199 AFIX 43 H54 2 -0.032818 0.675819 0.125761 11.00000 -1.20000 AFIX 0 C55 1 -0.060208 0.618474 0.185353 11.00000 0.03559 0.03312 = 0.02443 -0.00709 0.00374 0.01311 AFIX 43 H55 2 -0.102289 0.650860 0.201634 11.00000 -1.20000 AFIX 0 C56 1 -0.041069 0.554698 0.206451 11.00000 0.03369 0.03875 = 0.03228 0.01030 0.00936 0.00505 AFIX 43 H56 2 -0.070970 0.542412 0.236195 11.00000 -1.20000 AFIX 0 C57 1 0.022182 0.510174 0.183037 11.00000 0.03163 0.01984 = 0.03147 -0.00200 0.00577 0.00753 AFIX 43 H57 2 0.035595 0.467158 0.197390 11.00000 -1.20000 AFIX 0 C58 1 0.092381 0.373510 0.062392 11.00000 0.03566 0.02502 = 0.02484 0.01031 0.00793 0.00756 C59 1 0.004774 0.352404 0.062631 11.00000 0.02865 0.03309 = 0.03949 0.00037 0.01084 0.00697 AFIX 43 H59 2 -0.025610 0.384429 0.091505 11.00000 -1.20000 AFIX 0 C60 1 -0.036624 0.285614 0.021168 11.00000 0.03457 0.04959 = 0.05500 -0.01603 0.01622 -0.00876 AFIX 43 H60 2 -0.096091 0.271695 0.021338 11.00000 -1.20000 AFIX 0 C61 1 0.006103 0.237981 -0.020925 11.00000 0.03897 0.03875 = 0.04699 -0.00757 0.00812 -0.00745 AFIX 43 H61 2 -0.023759 0.191451 -0.049181 11.00000 -1.20000 AFIX 0 C62 1 0.092951 0.257980 -0.022076 11.00000 0.04255 0.02480 = 0.02478 -0.00164 0.00764 0.00341 AFIX 43 H62 2 0.122861 0.225641 -0.051108 11.00000 -1.20000 AFIX 0 C63 1 0.134574 0.325062 0.019346 11.00000 0.02685 0.02313 = 0.03002 0.00809 0.00464 0.00849 AFIX 43 H63 2 0.193906 0.338948 0.018703 11.00000 -1.20000 AFIX 0 C64 1 0.183755 0.581740 0.308081 11.00000 0.03615 0.02536 = 0.02829 0.00205 0.01207 0.00861 AFIX 137 H64A 2 0.192589 0.543461 0.330323 11.00000 -1.50000 H64B 2 0.124738 0.571701 0.286938 11.00000 -1.50000 H64C 2 0.193154 0.635259 0.336200 11.00000 -1.50000 AFIX 0 C65 1 0.361402 0.603611 0.301222 11.00000 0.03804 0.03201 = 0.02509 0.00570 0.00182 0.00413 AFIX 137 H65A 2 0.407226 0.603082 0.276069 11.00000 -1.50000 H65B 2 0.371660 0.567690 0.325348 11.00000 -1.50000 H65C 2 0.361065 0.657210 0.327917 11.00000 -1.50000 AFIX 0 C66 1 0.242213 0.654304 0.224825 11.00000 0.03795 0.01509 = 0.03264 0.00374 -0.00087 0.00484 AFIX 137 H66A 2 0.246418 0.703020 0.258276 11.00000 -1.50000 H66B 2 0.184936 0.645078 0.201137 11.00000 -1.50000 H66C 2 0.286159 0.659253 0.199224 11.00000 -1.50000 AFIX 0 C103 1 0.844156 0.684373 0.585150 11.00000 0.03817 0.03018 = 0.03689 0.01878 0.01186 0.01004 AFIX 43 H103 2 0.846522 0.739332 0.589972 11.00000 -1.20000 AFIX 0 MOLE 3 RH8 7 0.811655 0.710543 0.429561 11.00000 0.02280 0.01936 = 0.02311 0.00850 0.00488 0.00664 P5 8 0.711836 0.694600 0.347480 11.00000 0.02977 0.02237 = 0.02610 0.00997 0.00187 0.00478 P6 8 0.718296 0.671971 0.489615 11.00000 0.02411 0.02225 = 0.02573 0.01148 0.00548 0.00610 N3 3 0.948572 0.873757 0.523790 11.00000 0.02971 0.02414 = 0.02483 0.00588 0.00177 0.00752 S7 5 0.880865 0.589429 0.412035 11.00000 0.03121 0.02201 = 0.03493 0.01129 0.01209 0.00976 B1 4 1.005780 0.700249 0.372792 11.00000 0.02393 0.02636 = 0.03218 0.01078 0.01595 0.00830 AFIX 153 H1B 2 1.037214 0.707488 0.333877 11.00000 -1.20000 AFIX 0 B2 4 0.988068 0.605018 0.378419 11.00000 0.03755 0.02397 = 0.03399 0.00908 0.01702 0.01426 AFIX 153 H2B 2 1.007660 0.552698 0.344961 11.00000 -1.20000 AFIX 0 B3 4 0.897910 0.661916 0.359194 11.00000 0.03153 0.03354 = 0.01950 0.01369 0.01366 0.00563 AFIX 153 H3B 2 0.860324 0.645528 0.313091 11.00000 -1.20000 AFIX 0 B4 4 0.927591 0.764198 0.401331 11.00000 0.02283 0.02553 = 0.02544 0.00433 0.01217 0.00890 AFIX 153 H4B 2 0.908455 0.811790 0.381696 11.00000 -1.20000 AFIX 0 B5 4 1.030040 0.769212 0.443851 11.00000 0.02739 0.02605 = 0.03411 0.01277 0.01339 0.01162 AFIX 153 H5B 2 1.078753 0.821474 0.451256 11.00000 -1.20000 AFIX 0 B6 4 1.064380 0.674222 0.432981 11.00000 0.03222 0.04083 = 0.04046 0.01751 0.00234 0.01087 AFIX 153 H6B 2 1.133671 0.663131 0.434527 11.00000 -1.20000 AFIX 0 B9 4 0.941508 0.786198 0.482858 11.00000 0.02417 0.02276 = 0.03072 0.00634 -0.00156 0.00698 B10 4 1.027217 0.723902 0.501334 11.00000 0.03372 0.02488 = 0.03035 0.00717 0.00466 0.01447 AFIX 153 H10B 2 1.047114 0.736808 0.550835 11.00000 -1.20000 AFIX 0 B11 4 0.993208 0.617943 0.461945 11.00000 0.03517 0.03548 = 0.03550 0.01824 0.01248 0.01592 AFIX 153 H11B 2 0.994019 0.583416 0.494988 11.00000 -1.20000 AFIX 0 C81 1 1.024808 0.911107 0.555549 11.00000 0.03672 0.03734 = 0.03699 0.00618 -0.00012 0.00868 AFIX 43 H81 2 1.073256 0.882180 0.554925 11.00000 -1.20000 AFIX 0 C82 1 1.034592 0.988776 0.588418 11.00000 0.04309 0.02963 = 0.04395 -0.00098 -0.00604 0.00093 AFIX 43 H82 2 1.089158 1.013534 0.609830 11.00000 -1.20000 AFIX 0 C83 1 0.963571 1.031457 0.590242 11.00000 0.04957 0.02332 = 0.04161 0.00583 0.00513 0.00633 AFIX 43 H83 2 0.968395 1.085444 0.613251 11.00000 -1.20000 AFIX 0 C84 1 0.887392 0.993621 0.558195 11.00000 0.03809 0.02594 = 0.04436 0.00288 0.00396 0.01045 AFIX 43 H84 2 0.837784 1.021074 0.559037 11.00000 -1.20000 AFIX 0 C85 1 0.881659 0.916154 0.524682 11.00000 0.02722 0.03055 = 0.03478 0.00795 0.00064 0.00753 AFIX 43 H85 2 0.828285 0.891557 0.501199 11.00000 -1.20000 AFIX 0 C86 1 0.668521 0.748596 0.539929 11.00000 0.02055 0.03148 = 0.02189 0.00818 0.01031 0.00760 C87 1 0.656154 0.819436 0.527266 11.00000 0.03105 0.03063 = 0.03218 0.02033 0.00695 0.01218 AFIX 43 H87 2 0.675811 0.828760 0.492818 11.00000 -1.20000 AFIX 0 C88 1 0.615435 0.875701 0.564796 11.00000 0.04018 0.03467 = 0.03272 0.01753 0.00950 0.01392 AFIX 43 H88 2 0.606609 0.923389 0.555690 11.00000 -1.20000 AFIX 0 C89 1 0.587437 0.863601 0.615268 11.00000 0.04659 0.03872 = 0.03614 0.01281 0.01497 0.02832 AFIX 43 H89 2 0.560186 0.903025 0.641157 11.00000 -1.20000 AFIX 0 C90 1 0.599343 0.792812 0.628269 11.00000 0.05763 0.04351 = 0.04420 0.02907 0.02180 0.02588 AFIX 43 H90 2 0.578663 0.783346 0.662367 11.00000 -1.20000 AFIX 0 C91 1 0.641207 0.736952 0.591352 11.00000 0.04059 0.03372 = 0.03975 0.01901 0.01436 0.01921 AFIX 43 H91 2 0.651490 0.689990 0.601177 11.00000 -1.20000 AFIX 0 MOLE 4 C106 1 0.742141 0.756065 0.302312 11.00000 0.04539 0.03333 = 0.03222 0.01791 -0.00210 0.00613 AFIX 137 H10A 2 0.799080 0.745462 0.290753 11.00000 -1.50000 H10Z 2 0.744045 0.811697 0.325546 11.00000 -1.50000 H10C 2 0.699759 0.744420 0.266104 11.00000 -1.50000 AFIX 0 C105 1 0.608011 0.724654 0.364181 11.00000 0.03061 0.04032 = 0.03027 0.01453 -0.00114 0.01053 AFIX 137 H10D 2 0.569686 0.717014 0.326572 11.00000 -1.50000 H10E 2 0.614821 0.780484 0.387784 11.00000 -1.50000 H10F 2 0.583143 0.692784 0.387257 11.00000 -1.50000 AFIX 0 C104 1 0.684535 0.596809 0.296086 11.00000 0.03788 0.02504 = 0.03680 0.01010 -0.00294 -0.00110 AFIX 137 H10G 2 0.642561 0.598427 0.262414 11.00000 -1.50000 H10H 2 0.659596 0.562023 0.316976 11.00000 -1.50000 H10I 2 0.736571 0.576685 0.280862 11.00000 -1.50000 AFIX 0 C92 1 0.629561 0.594610 0.454698 11.00000 0.03265 0.02835 = 0.03560 0.01887 0.00671 0.00269 C93 1 0.545566 0.601910 0.466016 11.00000 0.03465 0.03395 = 0.04211 0.02330 0.00397 0.00060 AFIX 43 H93 2 0.532305 0.649304 0.492903 11.00000 -1.20000 AFIX 0 C94 1 0.480568 0.541048 0.438669 11.00000 0.04131 0.05110 = 0.04719 0.03008 0.00915 -0.00380 AFIX 43 H94 2 0.423323 0.546798 0.447186 11.00000 -1.20000 AFIX 0 C95 1 0.498451 0.472836 0.399528 11.00000 0.05682 0.05124 = 0.03825 0.02640 -0.00557 -0.02357 AFIX 43 H95 2 0.453662 0.431110 0.381329 11.00000 -1.20000 AFIX 0 C96 1 0.580612 0.464117 0.386292 11.00000 0.06299 0.03349 = 0.04083 0.01122 -0.00548 -0.01861 AFIX 43 H96 2 0.592182 0.416857 0.358357 11.00000 -1.20000 AFIX 0 C97 1 0.647178 0.524231 0.413614 11.00000 0.04251 0.03428 = 0.03097 0.01330 0.00377 -0.00456 AFIX 43 H97 2 0.704138 0.517888 0.404639 11.00000 -1.20000 AFIX 0 C98 1 0.783302 0.631026 0.540641 11.00000 0.03119 0.03234 = 0.02358 0.01332 0.01186 0.01020 C99 1 0.780846 0.551394 0.535279 11.00000 0.03936 0.02766 = 0.03490 0.01448 0.01694 0.01583 AFIX 43 H99 2 0.739188 0.514602 0.506195 11.00000 -1.20000 AFIX 0 C100 1 0.838614 0.525217 0.571975 11.00000 0.04866 0.03916 = 0.04423 0.02546 0.02670 0.02951 AFIX 43 H100 2 0.836890 0.470416 0.567656 11.00000 -1.20000 AFIX 0 C101 1 0.897988 0.577259 0.614272 11.00000 0.04130 0.06548 = 0.04428 0.03617 0.01577 0.03391 AFIX 43 H101 2 0.938178 0.558682 0.638885 11.00000 -1.20000 AFIX 0 C102 1 0.899867 0.657010 0.621440 11.00000 0.03489 0.05364 = 0.02401 0.02099 0.00651 0.01684 AFIX 43 H102 2 0.940274 0.693254 0.651895 11.00000 -1.20000 AFIX 0 C201 1 0.470248 0.761766 0.203491 11.00000 0.04407 0.05433 = 0.06646 0.03134 0.00022 0.00490 C206 1 0.706734 0.721925 0.118637 11.00000 0.06009 AFIX 23 H200 2 0.754828 0.754141 0.148637 11.00000 -1.20000 H201 2 0.655910 0.718996 0.139617 11.00000 -1.20000 AFIX 0 C205 1 0.181934 0.869108 0.141845 11.00000 0.05483 0.04434 = 0.05171 0.01102 0.01362 0.01264 AFIX 23 H202 2 0.121586 0.873183 0.149628 11.00000 -1.20000 H203 2 0.220193 0.895231 0.180072 11.00000 -1.20000 AFIX 0 C202 1 0.314745 0.764170 0.502593 11.00000 0.10537 0.06151 = 0.06333 0.01479 0.01546 0.01766 AFIX 23 H204 2 0.316436 0.814776 0.534659 11.00000 -1.20000 H205 2 0.261681 0.757878 0.473861 11.00000 -1.20000 AFIX 0 C203 1 0.322092 0.870199 0.366799 11.00000 0.06656 0.05894 = 0.06696 0.02910 0.02193 0.00883 AFIX 23 H206 2 0.363612 0.830751 0.357268 11.00000 -1.20000 H207 2 0.342493 0.906468 0.407583 11.00000 -1.20000 AFIX 0 C204 1 0.812534 0.919861 0.678280 11.00000 0.06407 0.13337 = 0.07273 0.04039 0.01939 0.03217 AFIX 23 H208 2 0.771503 0.886314 0.643610 11.00000 -1.20000 H209 2 0.821365 0.972800 0.672788 11.00000 -1.20000 AFIX 0 C50 1 0.164860 0.537622 -0.036711 11.00000 0.03119 0.03204 = 0.02507 0.01026 0.00020 0.00540 AFIX 43 H50 2 0.130171 0.529365 -0.074284 11.00000 -1.20000 AFIX 0 S5 5 0.496670 0.663255 0.166806 11.00000 0.03185 0.04013 = 0.03380 0.01870 -0.00306 -0.00056 CL1 6 0.311823 0.686682 0.534234 11.00000 0.18265 0.07523 = 0.07635 0.02649 0.00349 0.00235 CL2 6 0.405966 0.766769 0.464717 11.00000 0.08698 0.09172 = 0.10194 0.03887 0.01117 0.03129 CL3 6 0.221371 0.821700 0.366741 11.00000 0.06659 0.04936 = 0.08030 0.00255 0.02750 0.00410 CL4 6 0.320506 0.924098 0.315078 11.00000 0.10803 0.06949 = 0.08140 0.03869 0.02317 0.01689 CL5 6 0.199050 0.768036 0.115999 11.00000 0.05425 0.05752 = 0.09199 0.03480 0.00637 0.01606 CL6 6 0.202937 0.917100 0.088410 11.00000 0.05570 0.05562 = 0.06856 0.02698 0.01904 0.01509 CL7 6 0.734768 0.627903 0.089323 11.00000 0.05264 0.07948 = 0.08500 0.04601 0.02790 0.01927 CL8 6 0.682845 0.768447 0.063310 11.00000 0.05900 0.07109 = 0.06427 0.03335 0.00840 0.01137 CL9 6 0.765998 0.928684 0.743074 11.00000 0.06041 0.07894 = 0.07043 0.02733 0.01868 0.01147 CL10 6 0.909249 0.880680 0.676977 11.00000 0.06403 0.06211 = 0.06321 0.01455 0.01034 0.01421 F4 10 0.396953 0.775743 0.174669 11.00000 0.05670 0.05534 = 0.09383 0.04447 -0.00338 0.01595 F5 10 0.530698 0.816195 0.201713 11.00000 0.05628 0.04540 = 0.14761 0.04111 -0.01628 -0.00868 F6 10 0.459278 0.770436 0.259912 11.00000 0.08940 0.06129 = 0.05474 0.00368 0.00259 0.03202 O4 9 0.429112 0.611922 0.177357 11.00000 0.04320 0.03900 = 0.04246 0.02094 0.01149 -0.00158 O5 9 0.496703 0.660774 0.105264 11.00000 0.04493 0.08415 = 0.02984 0.02866 -0.00035 -0.00214 O6 9 0.579204 0.662951 0.198714 11.00000 0.03401 0.04846 = 0.04104 0.01391 -0.00672 0.00734 C200 1 0.412867 0.030300 0.594592 11.00000 0.05358 F1 10 0.457602 0.084161 0.577299 11.00000 0.04907 0.07949 = 0.11917 0.04411 0.00724 0.00491 F2 10 0.419119 0.057968 0.653271 11.00000 0.09281 0.13711 = 0.06241 0.02457 -0.01998 0.00458 F3 10 0.454259 -0.032408 0.582667 11.00000 0.06374 0.08541 = 0.20779 0.04587 0.00083 0.05375 S4 5 0.303141 0.009637 0.559499 11.00000 0.04316 0.02974 = 0.04219 0.01464 0.00882 0.01418 O1 9 0.309842 -0.016510 0.496577 11.00000 0.06918 0.08137 = 0.05228 0.01573 0.01980 0.01820 O2 9 0.267779 -0.049994 0.582249 11.00000 0.07579 0.07386 = 0.09882 0.06438 0.01261 0.01547 O3 9 0.270362 0.084916 0.577823 11.00000 0.05954 0.04375 = 0.07558 0.01525 0.00099 0.02517 PART 1 SAME 0.02 0.02 C200 > O3 C99A 1 0.093543 0.126956 0.776636 21.00000 0.10105 F8A 10 0.170632 0.151137 0.808314 21.00000 0.13264 F7A 10 0.056498 0.191985 0.779851 21.00000 0.09799 F9A 10 0.107864 0.099031 0.720397 21.00000 0.06674 S20A 5 0.033147 0.056577 0.801725 21.00000 0.06277 O8A 9 0.085499 -0.005890 0.796911 21.00000 0.03278 O7A 9 0.028743 0.101319 0.864043 21.00000 0.07542 O9A 9 -0.048281 0.039240 0.764100 21.00000 0.08756 PART 2 SAME 0.02 0.02 C200 > O3 C99B 1 0.017052 0.115173 0.761244 -21.00000 0.07634 F7B 10 -0.058448 0.073665 0.734543 -21.00000 0.05865 F8B 10 -0.003642 0.187189 0.782995 -21.00000 0.08394 F9B 10 0.062909 0.114984 0.718088 -21.00000 0.08704 S20B 5 0.067535 0.077705 0.818223 -21.00000 0.03762 O7B 9 0.081071 -0.001150 0.782508 -21.00000 0.05134 O8B 9 0.004947 0.080131 0.857533 -21.00000 0.04530 O9B 9 0.146267 0.130220 0.841730 -21.00000 0.05549 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM fjl158d_0mprueba in P-1 REM R1 = 0.0747 for 14227 Fo > 4sig(Fo) and 0.1838 for all 29709 data REM 1424 parameters refined using 57 restraints END WGHT 0.0721 0.0000 REM Highest difference peak 2.654, deepest hole -1.360, 1-sigma level 0.134 Q1 1 0.2469 0.8494 0.7791 11.00000 0.05 2.65 Q2 1 0.7786 0.7109 0.3965 11.00000 0.05 1.10 Q3 1 0.2896 0.4532 0.2155 11.00000 0.05 0.99 Q4 1 0.2131 0.4523 0.1499 11.00000 0.05 0.97 Q5 1 0.2264 0.8150 0.8100 11.00000 0.05 0.93 Q6 1 0.2662 0.4139 0.1275 11.00000 0.05 0.90 Q7 1 0.8045 0.7357 0.4897 11.00000 0.05 0.90 Q8 1 0.2805 0.8015 0.7891 11.00000 0.05 0.88 Q9 1 0.8612 0.7139 0.4712 11.00000 0.05 0.88 Q10 1 0.2280 0.4856 0.1961 11.00000 0.05 0.85 Q11 1 0.2666 0.4767 0.1666 11.00000 0.05 0.83 Q12 1 0.7817 0.7405 0.4400 11.00000 0.05 0.83 Q13 1 0.8800 0.7684 0.4980 11.00000 0.05 0.79 Q14 1 0.7570 0.7787 0.4377 11.00000 0.05 0.79 Q15 1 0.2076 0.8727 0.8088 11.00000 0.05 0.77 Q16 1 0.2536 0.7906 0.7424 11.00000 0.05 0.75 Q17 1 0.2599 0.7885 0.7828 11.00000 0.05 0.75 Q18 1 0.8017 0.6824 0.4487 11.00000 0.05 0.73 Q19 1 0.8183 0.6802 0.3717 11.00000 0.05 0.72 Q20 1 0.2733 0.8320 0.8236 11.00000 0.05 0.72 Q21 1 0.1612 0.8240 0.3247 11.00000 0.05 0.72 Q22 1 0.8368 0.6863 0.4191 11.00000 0.05 0.71 Q23 1 0.0222 0.1862 0.7702 11.00000 0.05 0.70 Q24 1 0.2400 0.4797 0.2425 11.00000 0.05 0.70 Q25 1 0.1455 0.6719 0.8273 11.00000 0.05 0.69 Q26 1 0.2951 0.8182 0.8405 11.00000 0.05 0.69 Q27 1 0.0621 0.0582 0.8316 11.00000 0.05 0.67 Q28 1 0.7525 0.7030 0.4668 11.00000 0.05 0.67 Q29 1 0.2426 0.8516 0.8583 11.00000 0.05 0.64 Q30 1 0.8403 0.5964 0.3712 11.00000 0.05 0.62 Q31 1 0.2753 0.4142 0.1741 11.00000 0.05 0.62 Q32 1 0.2630 0.9611 0.3134 11.00000 0.05 0.62 Q33 1 0.1766 0.3457 0.1922 11.00000 0.05 0.61 Q34 1 0.7710 0.6477 0.3718 11.00000 0.05 0.61 Q35 1 0.0620 0.0986 0.7969 11.00000 0.05 0.59 Q36 1 0.1228 0.4963 0.1222 11.00000 0.05 0.59 Q37 1 0.2997 0.5034 0.2479 11.00000 0.05 0.59 Q38 1 0.8680 0.7410 0.5161 11.00000 0.05 0.57 Q39 1 0.0321 0.1538 0.7294 11.00000 0.05 0.57 Q40 1 0.1246 0.1655 0.8397 11.00000 0.05 0.57 ; 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 B61 B 0.1258(6) 0.7368(6) 0.7432(5) 0.049(3) Uani 1 1 d . . . H61B H 0.0804 0.7553 0.7108 0.058 Uiso 1 1 calc R . . N1 N 0.0627(4) 0.8332(4) 0.8528(3) 0.0385(17) Uani 1 1 d . . . Rh11 Rh 0.24860(3) 0.81994(4) 0.79994(3) 0.03007(15) Uani 1 1 d . . . P1 P 0.26847(13) 0.88918(13) 0.73111(10) 0.0353(5) Uani 1 1 d . . . S21 S 0.33383(13) 0.71709(12) 0.76405(10) 0.0406(5) Uani 1 1 d . . . B31 B 0.1296(5) 0.7821(5) 0.8217(4) 0.032(2) Uani 1 1 d . . . B41 B 0.2896(6) 0.6868(6) 0.8260(5) 0.045(3) Uani 1 1 d . . . H41B H 0.3449 0.7011 0.8632 0.053 Uiso 1 1 calc R . . B51 B 0.2235(7) 0.7025(7) 0.7137(5) 0.055(3) Uani 1 1 d . . . H51B H 0.2289 0.7047 0.6670 0.066 Uiso 1 1 calc R . . B71 B 0.1917(6) 0.7306(6) 0.8549(5) 0.046(3) Uani 1 1 d . . . H71B H 0.1968 0.7465 0.9050 0.056 Uiso 1 1 calc R . . B81 B 0.2519(8) 0.6224(6) 0.7475(7) 0.073(4) Uani 1 1 d . . . H81B H 0.2729 0.5644 0.7231 0.088 Uiso 1 1 calc R . . B91 B 0.1004(6) 0.6833(6) 0.7954(5) 0.052(3) Uani 1 1 d . . . H91B H 0.0341 0.6598 0.7997 0.063 Uiso 1 1 calc R . . B101 B 0.1919(7) 0.6321(6) 0.8063(5) 0.056(3) Uani 1 1 d . . . H11U H 0.1844 0.5816 0.8254 0.067 Uiso 1 1 calc R . . B111 B 0.1484(7) 0.6342(7) 0.7340(6) 0.072(4) Uani 1 1 d . . . H11X H 0.1089 0.5835 0.6989 0.086 Uiso 1 1 calc R . . C1 C 0.0697(6) 0.8577(7) 0.9126(5) 0.069(3) Uani 1 1 d . . . H1 H 0.1166 0.8442 0.9354 0.083 Uiso 1 1 calc R . . C2 C 0.0114(7) 0.9017(7) 0.9420(6) 0.082(4) Uani 1 1 d . . . H2 H 0.0167 0.9168 0.9846 0.098 Uiso 1 1 calc R . . C3 C -0.0613(6) 0.9004(7) 0.8497(6) 0.076(4) Uani 1 1 d . . . H3 H -0.1067 0.9156 0.8267 0.091 Uiso 1 1 calc R . . C4 C -0.0537(6) 0.9237(6) 0.9099(6) 0.065(3) Uani 1 1 d . . . H4 H -0.0938 0.9553 0.9299 0.078 Uiso 1 1 calc R . . C5 C -0.0017(5) 0.8537(6) 0.8211(5) 0.057(3) Uani 1 1 d . . . H5 H -0.0075 0.8365 0.7785 0.068 Uiso 1 1 calc R . . C6 C 0.3034(4) 0.9798(4) 0.9338(3) 0.0292(17) Uani 1 1 d . . . C7 C 0.2283(5) 1.0096(4) 0.9183(4) 0.0341(19) Uani 1 1 d . . . H7 H 0.1989 0.9898 0.8784 0.041 Uiso 1 1 calc R . . C9 C 0.1953(5) 1.0683(5) 0.9603(4) 0.042(2) Uani 1 1 d . . . H9 H 0.1427 1.0869 0.9494 0.051 Uiso 1 1 calc R . . C10 C 0.2384(5) 1.0993(5) 1.0173(4) 0.038(2) Uani 1 1 d . . . H10 H 0.2168 1.1405 1.0457 0.046 Uiso 1 1 calc R . . C11 C 0.3136(5) 1.0704(5) 1.0333(4) 0.041(2) Uani 1 1 d . . . H11 H 0.3427 1.0909 1.0732 0.049 Uiso 1 1 calc R . . C12 C 0.3469(5) 1.0125(4) 0.9923(4) 0.0353(19) Uani 1 1 d . . . H12 H 0.3996 0.9945 1.0037 0.042 Uiso 1 1 calc R . . C13 C 0.3913(4) 0.8451(4) 0.9287(3) 0.0273(16) Uani 1 1 d . . . C14 C 0.3430(5) 0.8277(5) 0.9703(4) 0.0376(19) Uani 1 1 d . . . H14 H 0.2881 0.8461 0.9740 0.045 Uiso 1 1 calc R . . C15 C 0.3745(6) 0.7835(4) 1.0064(4) 0.042(2) Uani 1 1 d . . . H15 H 0.3401 0.7704 1.0337 0.051 Uiso 1 1 calc R . . C16 C 0.4552(6) 0.7587(5) 1.0029(4) 0.041(2) Uani 1 1 d . . . H16 H 0.4770 0.7294 1.0282 0.050 Uiso 1 1 calc R . . C17 C 0.5033(5) 0.7766(5) 0.9629(4) 0.037(2) Uani 1 1 d . . . H17 H 0.5590 0.7596 0.9602 0.045 Uiso 1 1 calc R . . C18 C 0.4718(5) 0.8196(4) 0.9260(3) 0.0316(18) Uani 1 1 d . . . H18 H 0.5063 0.8316 0.8984 0.038 Uiso 1 1 calc R . . C19 C 0.4419(4) 0.9466(4) 0.8596(3) 0.0244(16) Uani 1 1 d . . . C20 C 0.4697(5) 1.0265(5) 0.8836(4) 0.0352(19) Uani 1 1 d . . . H20 H 0.4406 1.0591 0.9130 0.042 Uiso 1 1 calc R . . C21 C 0.5403(6) 1.0585(5) 0.8644(4) 0.047(2) Uani 1 1 d . . . H21 H 0.5591 1.1134 0.8802 0.057 Uiso 1 1 calc R . . C22 C 0.5824(5) 1.0116(6) 0.8232(4) 0.052(3) Uani 1 1 d . . . H22 H 0.6305 1.0344 0.8103 0.062 Uiso 1 1 calc R . . C23 C 0.5576(5) 0.9322(5) 0.7994(4) 0.042(2) Uani 1 1 d . . . H23 H 0.5882 0.8998 0.7710 0.051 Uiso 1 1 calc R . . C24 C 0.4860(5) 0.9003(5) 0.8183(3) 0.0328(18) Uani 1 1 d . . . H24 H 0.4676 0.8455 0.8022 0.039 Uiso 1 1 calc R . . C25 C 0.2951(5) 0.9963(5) 0.7600(4) 0.042(2) Uani 1 1 d . . . H25A H 0.2963 1.0182 0.7263 0.064 Uiso 1 1 calc R . . H25B H 0.3518 1.0087 0.7847 0.064 Uiso 1 1 calc R . . H25C H 0.2516 1.0193 0.7845 0.064 Uiso 1 1 calc R . . C26 C 0.3498(5) 0.8587(5) 0.6837(4) 0.049(2) Uani 1 1 d . . . H26A H 0.3380 0.8020 0.6628 0.073 Uiso 1 1 calc R . . H26B H 0.4065 0.8697 0.7083 0.073 Uiso 1 1 calc R . . H26C H 0.3493 0.8877 0.6540 0.073 Uiso 1 1 calc R . . C27 C 0.1734(5) 0.8790(5) 0.6784(4) 0.045(2) Uani 1 1 d . . . H27A H 0.1249 0.8950 0.7002 0.067 Uiso 1 1 calc R . . H27B H 0.1604 0.8238 0.6536 0.067 Uiso 1 1 calc R . . H27C H 0.1829 0.9125 0.6526 0.067 Uiso 1 1 calc R . . N2 N 0.4346(3) 0.4206(3) 0.1284(3) 0.0246(13) Uani 1 1 d . . . S22 S 0.16239(12) 0.37923(11) 0.23388(9) 0.0318(5) Uani 1 1 d . . . P2 P 0.34635(11) 0.90076(11) 0.88039(9) 0.0262(4) Uani 1 1 d . . . Rh12 Rh 0.25407(3) 0.44717(3) 0.18647(3) 0.02227(14) Uani 1 1 d . . . P3 P 0.25909(11) 0.57214(11) 0.25411(9) 0.0253(4) Uani 1 1 d . . . P4 P 0.15085(11) 0.46536(11) 0.11228(9) 0.0240(4) Uani 1 1 d . . . B32 B 0.3644(5) 0.3958(5) 0.1622(4) 0.0269(19) Uani 1 1 d . . . B42 B 0.1919(6) 0.3002(5) 0.1669(4) 0.038(2) Uani 1 1 d . . . H42B H 0.1339 0.2671 0.1351 0.045 Uiso 1 1 calc R . . B52 B 0.2792(5) 0.3994(5) 0.2753(4) 0.030(2) Uani 1 1 d . . . H52B H 0.2828 0.4381 0.3227 0.036 Uiso 1 1 calc R . . B62 B 0.3739(5) 0.4110(5) 0.2390(4) 0.0244(18) Uani 1 1 d . . . H62B H 0.4268 0.4557 0.2682 0.029 Uiso 1 1 calc R . . B72 B 0.2881(5) 0.3152(5) 0.1325(4) 0.0271(19) Uani 1 1 d . . . H72B H 0.2766 0.2892 0.0824 0.033 Uiso 1 1 calc R . . B82 B 0.2317(6) 0.2923(5) 0.2441(4) 0.035(2) Uani 1 1 d . . . H82B H 0.2057 0.2516 0.2681 0.042 Uiso 1 1 calc R . . B92 B 0.3822(6) 0.3159(5) 0.1872(4) 0.033(2) Uani 1 1 d . . . H92B H 0.4424 0.2873 0.1784 0.039 Uiso 1 1 calc R . . B102 B 0.2840(6) 0.2567(5) 0.1834(4) 0.038(2) Uani 1 1 d . . . H11Z H 0.2815 0.1909 0.1660 0.045 Uiso 1 1 calc R . . B112 B 0.3414(6) 0.3212(5) 0.2542(4) 0.036(2) Uani 1 1 d . . . H11Y H 0.3812 0.3035 0.2898 0.044 Uiso 1 1 calc R . . C41 C 0.5140(5) 0.4505(5) 0.1555(4) 0.0359(19) Uani 1 1 d . . . H41 H 0.5272 0.4577 0.1974 0.043 Uiso 1 1 calc R . . C42 C 0.5777(5) 0.4714(5) 0.1256(4) 0.045(2) Uani 1 1 d . . . H42 H 0.6337 0.4930 0.1463 0.053 Uiso 1 1 calc R . . C43 C 0.5586(5) 0.4604(5) 0.0659(4) 0.041(2) Uani 1 1 d . . . H43 H 0.6017 0.4737 0.0441 0.049 Uiso 1 1 calc R . . C44 C 0.4771(5) 0.4301(4) 0.0366(4) 0.036(2) Uani 1 1 d . . . H44 H 0.4633 0.4229 -0.0052 0.044 Uiso 1 1 calc R . . C45 C 0.4163(5) 0.4105(4) 0.0687(4) 0.0303(17) Uani 1 1 d . . . H45 H 0.3599 0.3892 0.0487 0.036 Uiso 1 1 calc R . . C46 C 0.1903(4) 0.5099(4) 0.0580(3) 0.0250(16) Uani 1 1 d . . . C47 C 0.2675(4) 0.5604(4) 0.0713(3) 0.0241(16) Uani 1 1 d . . . H47 H 0.3039 0.5676 0.1080 0.029 Uiso 1 1 calc R . . C48 C 0.2913(4) 0.5997(4) 0.0322(3) 0.0276(17) Uani 1 1 d . . . H48 H 0.3432 0.6344 0.0424 0.033 Uiso 1 1 calc R . . C49 C 0.2403(5) 0.5890(4) -0.0218(3) 0.0319(18) Uani 1 1 d . . . H49 H 0.2566 0.6167 -0.0487 0.038 Uiso 1 1 calc R . . C51 C 0.1398(4) 0.4984(4) 0.0026(3) 0.0282(17) Uani 1 1 d . . . H51 H 0.0880 0.4634 -0.0081 0.034 Uiso 1 1 calc R . . C52 C 0.0667(4) 0.5260(4) 0.1395(3) 0.0226(15) Uani 1 1 d . . . C53 C 0.0454(4) 0.5896(4) 0.1190(4) 0.0313(18) Uani 1 1 d . . . H53 H 0.0752 0.6021 0.0893 0.038 Uiso 1 1 calc R . . C54 C -0.0180(5) 0.6340(5) 0.1412(4) 0.0356(19) Uani 1 1 d . . . H54 H -0.0328 0.6758 0.1258 0.043 Uiso 1 1 calc R . . C55 C -0.0602(5) 0.6185(4) 0.1854(3) 0.0339(18) Uani 1 1 d . . . H55 H -0.1023 0.6509 0.2016 0.041 Uiso 1 1 calc R . . C56 C -0.0411(5) 0.5547(5) 0.2065(4) 0.0345(18) Uani 1 1 d . . . H56 H -0.0710 0.5424 0.2362 0.041 Uiso 1 1 calc R . . C57 C 0.0222(4) 0.5102(4) 0.1830(3) 0.0294(17) Uani 1 1 d . . . H57 H 0.0356 0.4672 0.1974 0.035 Uiso 1 1 calc R . . C58 C 0.0924(4) 0.3735(4) 0.0624(3) 0.0274(16) Uani 1 1 d . . . C59 C 0.0048(4) 0.3524(5) 0.0626(4) 0.0353(19) Uani 1 1 d . . . H59 H -0.0256 0.3844 0.0915 0.042 Uiso 1 1 calc R . . C60 C -0.0366(5) 0.2856(5) 0.0212(4) 0.053(2) Uani 1 1 d . . . H60 H -0.0961 0.2717 0.0213 0.064 Uiso 1 1 calc R . . C61 C 0.0061(5) 0.2380(5) -0.0209(4) 0.046(2) Uani 1 1 d . . . H61 H -0.0238 0.1915 -0.0492 0.056 Uiso 1 1 calc R . . C62 C 0.0930(5) 0.2580(4) -0.0221(3) 0.0324(18) Uani 1 1 d . . . H62 H 0.1229 0.2256 -0.0511 0.039 Uiso 1 1 calc R . . C63 C 0.1346(4) 0.3251(4) 0.0193(3) 0.0263(16) Uani 1 1 d . . . H63 H 0.1939 0.3389 0.0187 0.032 Uiso 1 1 calc R . . C64 C 0.1838(4) 0.5817(4) 0.3081(3) 0.0303(17) Uani 1 1 d . . . H64A H 0.1926 0.5435 0.3303 0.046 Uiso 1 1 calc R . . H64B H 0.1247 0.5717 0.2869 0.046 Uiso 1 1 calc R . . H64C H 0.1932 0.6353 0.3362 0.046 Uiso 1 1 calc R . . C65 C 0.3614(4) 0.6036(4) 0.3012(3) 0.0325(18) Uani 1 1 d . . . H65A H 0.4072 0.6031 0.2761 0.049 Uiso 1 1 calc R . . H65B H 0.3717 0.5677 0.3253 0.049 Uiso 1 1 calc R . . H65C H 0.3611 0.6572 0.3279 0.049 Uiso 1 1 calc R . . C66 C 0.2422(4) 0.6543(4) 0.2248(3) 0.0297(17) Uani 1 1 d . . . H66A H 0.2464 0.7030 0.2583 0.044 Uiso 1 1 calc R . . H66B H 0.1849 0.6451 0.2011 0.044 Uiso 1 1 calc R . . H66C H 0.2862 0.6593 0.1992 0.044 Uiso 1 1 calc R . . C103 C 0.8442(4) 0.6844(4) 0.5851(3) 0.0324(18) Uani 1 1 d . . . H103 H 0.8465 0.7393 0.5900 0.039 Uiso 1 1 calc R . . Rh8 Rh 0.81166(3) 0.71054(3) 0.42956(3) 0.02094(13) Uani 1 1 d . . . P5 P 0.71184(11) 0.69460(11) 0.34748(9) 0.0256(4) Uani 1 1 d . . . P6 P 0.71830(11) 0.67197(11) 0.48961(9) 0.0228(4) Uani 1 1 d . . . N3 N 0.9486(3) 0.8738(3) 0.5238(3) 0.0265(14) Uani 1 1 d . . . S7 S 0.88086(11) 0.58943(11) 0.41204(9) 0.0278(4) Uani 1 1 d . . . B1 B 1.0058(5) 0.7002(5) 0.3728(4) 0.0258(19) Uani 1 1 d . . . H1B H 1.0372 0.7075 0.3339 0.031 Uiso 1 1 calc R . . B2 B 0.9881(5) 0.6050(5) 0.3784(4) 0.030(2) Uani 1 1 d . . . H2B H 1.0077 0.5527 0.3450 0.036 Uiso 1 1 calc R . . B3 B 0.8979(5) 0.6619(5) 0.3592(4) 0.0261(19) Uani 1 1 d . . . H3B H 0.8603 0.6455 0.3131 0.031 Uiso 1 1 calc R . . B4 B 0.9276(5) 0.7642(5) 0.4013(4) 0.0243(18) Uani 1 1 d . . . H4B H 0.9085 0.8118 0.3817 0.029 Uiso 1 1 calc R . . B5 B 1.0300(5) 0.7692(5) 0.4439(4) 0.0272(19) Uani 1 1 d . . . H5B H 1.0788 0.8215 0.4513 0.033 Uiso 1 1 calc R . . B6 B 1.0644(6) 0.6742(6) 0.4330(4) 0.037(2) Uani 1 1 d . . . H6B H 1.1337 0.6631 0.4345 0.044 Uiso 1 1 calc R . . B9 B 0.9415(5) 0.7862(5) 0.4829(4) 0.0264(19) Uani 1 1 d . . . B10 B 1.0272(5) 0.7239(5) 0.5013(4) 0.029(2) Uani 1 1 d . . . H10B H 1.0471 0.7368 0.5508 0.035 Uiso 1 1 calc R . . B11 B 0.9932(5) 0.6179(5) 0.4619(4) 0.033(2) Uani 1 1 d . . . H11B H 0.9940 0.5834 0.4950 0.039 Uiso 1 1 calc R . . C81 C 1.0248(5) 0.9111(5) 0.5555(4) 0.038(2) Uani 1 1 d . . . H81 H 1.0733 0.8822 0.5549 0.046 Uiso 1 1 calc R . . C82 C 1.0346(5) 0.9888(5) 0.5884(4) 0.043(2) Uani 1 1 d . . . H82 H 1.0892 1.0135 0.6098 0.051 Uiso 1 1 calc R . . C83 C 0.9636(5) 1.0315(5) 0.5902(4) 0.039(2) Uani 1 1 d . . . H83 H 0.9684 1.0854 0.6133 0.047 Uiso 1 1 calc R . . C84 C 0.8874(5) 0.9936(4) 0.5582(4) 0.0375(19) Uani 1 1 d . . . H84 H 0.8378 1.0211 0.5590 0.045 Uiso 1 1 calc R . . C85 C 0.8817(4) 0.9162(4) 0.5247(3) 0.0313(18) Uani 1 1 d . . . H85 H 0.8283 0.8916 0.5012 0.038 Uiso 1 1 calc R . . C86 C 0.6685(4) 0.7486(4) 0.5399(3) 0.0238(16) Uani 1 1 d . . . C87 C 0.6562(4) 0.8194(4) 0.5273(3) 0.0283(17) Uani 1 1 d . . . H87 H 0.6758 0.8288 0.4928 0.034 Uiso 1 1 calc R . . C88 C 0.6154(5) 0.8757(5) 0.5648(3) 0.0334(18) Uani 1 1 d . . . H88 H 0.6066 0.9234 0.5557 0.040 Uiso 1 1 calc R . . C89 C 0.5874(5) 0.8636(5) 0.6153(4) 0.038(2) Uani 1 1 d . . . H89 H 0.5602 0.9030 0.6412 0.046 Uiso 1 1 calc R . . C90 C 0.5993(5) 0.7928(5) 0.6283(4) 0.043(2) Uani 1 1 d . . . H90 H 0.5787 0.7833 0.6624 0.051 Uiso 1 1 calc R . . C91 C 0.6412(5) 0.7370(5) 0.5914(4) 0.0348(19) Uani 1 1 d . . . H91 H 0.6515 0.6900 0.6012 0.042 Uiso 1 1 calc R . . C106 C 0.7421(5) 0.7561(4) 0.3023(3) 0.0358(19) Uani 1 1 d . . . H10A H 0.7991 0.7455 0.2908 0.054 Uiso 1 1 calc R . . H10Z H 0.7440 0.8117 0.3255 0.054 Uiso 1 1 calc R . . H10C H 0.6998 0.7444 0.2661 0.054 Uiso 1 1 calc R . . C105 C 0.6080(4) 0.7247(5) 0.3642(3) 0.0330(18) Uani 1 1 d . . . H10D H 0.5697 0.7170 0.3266 0.049 Uiso 1 1 calc R . . H10E H 0.6148 0.7805 0.3878 0.049 Uiso 1 1 calc R . . H10F H 0.5831 0.6928 0.3873 0.049 Uiso 1 1 calc R . . C104 C 0.6845(5) 0.5968(4) 0.2961(3) 0.0340(18) Uani 1 1 d . . . H10G H 0.6426 0.5984 0.2624 0.051 Uiso 1 1 calc R . . H10H H 0.6596 0.5620 0.3170 0.051 Uiso 1 1 calc R . . H10I H 0.7366 0.5767 0.2809 0.051 Uiso 1 1 calc R . . C92 C 0.6296(4) 0.5946(4) 0.4547(3) 0.0301(18) Uani 1 1 d . . . C93 C 0.5456(5) 0.6019(5) 0.4660(4) 0.0346(19) Uani 1 1 d . . . H93 H 0.5323 0.6493 0.4929 0.042 Uiso 1 1 calc R . . C94 C 0.4806(5) 0.5410(5) 0.4387(4) 0.043(2) Uani 1 1 d . . . H94 H 0.4233 0.5468 0.4472 0.052 Uiso 1 1 calc R . . C95 C 0.4985(6) 0.4728(5) 0.3995(4) 0.049(2) Uani 1 1 d . . . H95 H 0.4537 0.4311 0.3813 0.058 Uiso 1 1 calc R . . C96 C 0.5806(6) 0.4641(5) 0.3863(4) 0.048(2) Uani 1 1 d . . . H96 H 0.5922 0.4169 0.3584 0.058 Uiso 1 1 calc R . . C97 C 0.6472(5) 0.5242(5) 0.4136(3) 0.0357(19) Uani 1 1 d . . . H97 H 0.7041 0.5179 0.4046 0.043 Uiso 1 1 calc R . . C98 C 0.7833(4) 0.6310(4) 0.5406(3) 0.0270(16) Uani 1 1 d . . . C99 C 0.7808(5) 0.5514(4) 0.5353(3) 0.0313(18) Uani 1 1 d . . . H99 H 0.7392 0.5146 0.5062 0.038 Uiso 1 1 calc R . . C100 C 0.8386(5) 0.5252(5) 0.5720(4) 0.038(2) Uani 1 1 d . . . H100 H 0.8369 0.4704 0.5677 0.046 Uiso 1 1 calc R . . C101 C 0.8980(5) 0.5773(5) 0.6143(4) 0.044(2) Uani 1 1 d . . . H101 H 0.9382 0.5587 0.6389 0.053 Uiso 1 1 calc R . . C102 C 0.8999(5) 0.6570(5) 0.6214(3) 0.0347(19) Uani 1 1 d . . . H102 H 0.9403 0.6933 0.6519 0.042 Uiso 1 1 calc R . . C201 C 0.4702(6) 0.7618(6) 0.2035(5) 0.053(3) Uani 1 1 d . . . C206 C 0.7067(6) 0.7219(6) 0.1186(4) 0.060(3) Uiso 1 1 d . . . H200 H 0.7548 0.7541 0.1486 0.072 Uiso 1 1 calc R . . H201 H 0.6559 0.7190 0.1396 0.072 Uiso 1 1 calc R . . C205 C 0.1819(6) 0.8691(5) 0.1418(4) 0.050(2) Uani 1 1 d . . . H202 H 0.1216 0.8732 0.1496 0.060 Uiso 1 1 calc R . . H203 H 0.2202 0.8952 0.1801 0.060 Uiso 1 1 calc R . . C202 C 0.3147(7) 0.7642(6) 0.5026(5) 0.077(3) Uani 1 1 d . . . H204 H 0.3164 0.8148 0.5347 0.092 Uiso 1 1 calc R . . H205 H 0.2617 0.7579 0.4739 0.092 Uiso 1 1 calc R . . C203 C 0.3221(6) 0.8702(6) 0.3668(5) 0.061(3) Uani 1 1 d . . . H206 H 0.3636 0.8308 0.3573 0.073 Uiso 1 1 calc R . . H207 H 0.3425 0.9065 0.4076 0.073 Uiso 1 1 calc R . . C204 C 0.8125(7) 0.9199(8) 0.6783(5) 0.086(4) Uani 1 1 d . . . H208 H 0.7715 0.8863 0.6436 0.103 Uiso 1 1 calc R . . H209 H 0.8214 0.9728 0.6728 0.103 Uiso 1 1 calc R . . C50 C 0.1649(4) 0.5376(4) -0.0367(3) 0.0293(17) Uani 1 1 d . . . H50 H 0.1302 0.5294 -0.0743 0.035 Uiso 1 1 calc R . . S5 S 0.49667(12) 0.66325(12) 0.16681(9) 0.0345(5) Uani 1 1 d . . . Cl1 Cl 0.3118(3) 0.6867(2) 0.53423(16) 0.1124(13) Uani 1 1 d . . . Cl2 Cl 0.4060(2) 0.7668(2) 0.46472(15) 0.0905(10) Uani 1 1 d . . . Cl3 Cl 0.22137(16) 0.82170(15) 0.36674(13) 0.0678(7) Uani 1 1 d . . . Cl4 Cl 0.3205(2) 0.92410(17) 0.31508(14) 0.0817(9) Uani 1 1 d . . . Cl5 Cl 0.19905(15) 0.76804(15) 0.11600(13) 0.0651(7) Uani 1 1 d . . . Cl6 Cl 0.20294(15) 0.91710(14) 0.08841(12) 0.0569(6) Uani 1 1 d . . . Cl7 Cl 0.73477(15) 0.62790(16) 0.08932(13) 0.0657(7) Uani 1 1 d . . . Cl8 Cl 0.68284(15) 0.76845(15) 0.06331(12) 0.0618(7) Uani 1 1 d . . . Cl9 Cl 0.76600(16) 0.92868(17) 0.74307(13) 0.0679(7) Uani 1 1 d . . . Cl10 Cl 0.90925(16) 0.88068(15) 0.67698(12) 0.0635(7) Uani 1 1 d . . . F4 F 0.3970(3) 0.7757(3) 0.1747(3) 0.0645(16) Uani 1 1 d . . . F5 F 0.5307(3) 0.8162(3) 0.2017(3) 0.084(2) Uani 1 1 d . . . F6 F 0.4593(4) 0.7704(3) 0.2599(3) 0.0707(17) Uani 1 1 d . . . O4 O 0.4291(3) 0.6119(3) 0.1774(2) 0.0396(14) Uani 1 1 d . . . O5 O 0.4967(3) 0.6608(4) 0.1053(2) 0.0514(16) Uani 1 1 d . . . O6 O 0.5792(3) 0.6630(3) 0.1987(2) 0.0419(14) Uani 1 1 d . . . C200 C 0.4129(5) 0.0303(5) 0.5946(4) 0.054(2) Uiso 1 1 d D . . F1 F 0.4576(3) 0.0842(3) 0.5773(3) 0.0800(19) Uani 1 1 d D . . F2 F 0.4191(4) 0.0580(4) 0.6533(3) 0.101(2) Uani 1 1 d D . . F3 F 0.4543(4) -0.0324(4) 0.5827(4) 0.118(3) Uani 1 1 d D . . S4 S 0.30314(13) 0.00964(12) 0.55950(10) 0.0368(5) Uani 1 1 d D . . O1 O 0.3098(4) -0.0165(4) 0.4966(3) 0.0671(19) Uani 1 1 d D . . O2 O 0.2678(4) -0.0500(4) 0.5822(3) 0.074(2) Uani 1 1 d D . . O3 O 0.2704(4) 0.0849(3) 0.5778(3) 0.0598(18) Uani 1 1 d D . . C99A C 0.0935(10) 0.1270(9) 0.7766(7) 0.101(10) Uiso 0.447(6) 1 d PD A 1 F8A F 0.1706(8) 0.1511(9) 0.8083(7) 0.133(7) Uiso 0.447(6) 1 d PD A 1 F7A F 0.0565(10) 0.1920(7) 0.7799(6) 0.098(5) Uiso 0.447(6) 1 d PD A 1 F9A F 0.1079(8) 0.0990(7) 0.7204(5) 0.067(4) Uiso 0.447(6) 1 d PD A 1 S20A S 0.0331(4) 0.0566(4) 0.8017(3) 0.0628(19) Uiso 0.447(6) 1 d PD A 1 O8A O 0.0855(8) -0.0059(6) 0.7969(7) 0.033(4) Uiso 0.447(6) 1 d PD A 1 O7A O 0.0287(11) 0.1013(9) 0.8640(5) 0.075(6) Uiso 0.447(6) 1 d PD A 1 O9A O -0.0483(8) 0.0392(9) 0.7641(7) 0.088(6) Uiso 0.447(6) 1 d PD A 1 C99B C 0.0171(9) 0.1152(8) 0.7612(6) 0.076(6) Uiso 0.553(6) 1 d PD A 2 F7B F -0.0584(5) 0.0737(5) 0.7345(4) 0.059(3) Uiso 0.553(6) 1 d PD A 2 F8B F -0.0036(7) 0.1872(5) 0.7830(5) 0.084(4) Uiso 0.553(6) 1 d PD A 2 F9B F 0.0629(7) 0.1150(7) 0.7181(5) 0.087(4) Uiso 0.553(6) 1 d PD A 2 S20B S 0.0675(3) 0.0777(2) 0.81822(19) 0.0376(11) Uiso 0.553(6) 1 d PD A 2 O7B O 0.0811(9) -0.0011(6) 0.7825(6) 0.051(5) Uiso 0.553(6) 1 d PD A 2 O8B O 0.0049(7) 0.0801(7) 0.8575(4) 0.045(3) Uiso 0.553(6) 1 d PD A 2 O9B O 0.1463(6) 0.1302(6) 0.8417(5) 0.055(3) Uiso 0.553(6) 1 d PD A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B61 0.035(5) 0.041(6) 0.055(7) 0.005(6) -0.019(5) -0.007(4) N1 0.026(3) 0.039(4) 0.063(5) 0.032(4) 0.012(3) 0.001(3) Rh11 0.0251(3) 0.0278(4) 0.0326(4) 0.0015(3) 0.0063(3) 0.0008(2) P1 0.0350(11) 0.0379(13) 0.0320(13) 0.0096(11) 0.0008(9) 0.0080(9) S21 0.0482(12) 0.0251(12) 0.0494(15) 0.0089(11) 0.0137(10) 0.0096(9) B31 0.023(4) 0.042(6) 0.035(6) 0.017(5) 0.005(4) -0.001(4) B41 0.040(5) 0.032(6) 0.069(8) 0.025(6) 0.012(5) 0.007(4) B51 0.061(7) 0.061(8) 0.030(6) -0.007(6) 0.002(5) 0.006(6) B71 0.039(5) 0.057(7) 0.052(7) 0.027(6) 0.017(5) 0.000(5) B81 0.072(8) 0.017(6) 0.123(13) 0.003(7) 0.033(8) 0.000(5) B91 0.041(6) 0.029(6) 0.087(9) 0.022(6) 0.006(6) -0.009(4) B101 0.072(8) 0.041(7) 0.063(8) 0.032(6) 0.009(6) -0.003(5) B111 0.056(7) 0.043(8) 0.089(11) -0.016(7) 0.005(7) -0.015(5) C1 0.058(6) 0.096(9) 0.059(8) 0.021(7) 0.021(6) 0.034(6) C2 0.076(8) 0.091(9) 0.089(9) 0.025(8) 0.039(7) 0.038(7) C3 0.058(6) 0.087(9) 0.123(11) 0.076(9) 0.036(7) 0.042(6) C4 0.053(6) 0.063(7) 0.099(10) 0.039(7) 0.042(6) 0.015(5) C5 0.045(5) 0.064(7) 0.078(8) 0.043(6) 0.019(5) 0.017(5) C6 0.034(4) 0.021(4) 0.033(5) 0.006(4) 0.015(3) 0.001(3) C7 0.051(5) 0.021(4) 0.034(5) 0.011(4) 0.011(4) 0.009(3) C9 0.049(5) 0.029(5) 0.059(6) 0.018(5) 0.028(5) 0.017(4) C10 0.054(5) 0.025(5) 0.035(5) 0.005(4) 0.022(4) 0.002(4) C11 0.054(5) 0.028(5) 0.029(5) -0.008(4) 0.012(4) -0.011(4) C12 0.041(4) 0.029(5) 0.032(5) 0.005(4) 0.006(4) -0.006(3) C13 0.033(4) 0.019(4) 0.029(4) 0.005(3) 0.008(3) 0.002(3) C14 0.034(4) 0.036(5) 0.044(5) 0.012(4) 0.014(4) -0.001(3) C15 0.067(6) 0.025(5) 0.042(6) 0.017(4) 0.025(4) 0.003(4) C16 0.066(6) 0.031(5) 0.033(5) 0.014(4) 0.015(4) 0.016(4) C17 0.043(4) 0.044(5) 0.033(5) 0.022(4) 0.006(4) 0.011(4) C18 0.037(4) 0.026(4) 0.032(5) 0.011(4) 0.004(3) 0.000(3) C19 0.026(3) 0.027(4) 0.023(4) 0.013(4) 0.004(3) 0.003(3) C20 0.041(4) 0.033(5) 0.034(5) 0.016(4) 0.003(4) -0.004(3) C21 0.059(6) 0.045(6) 0.036(5) 0.019(5) -0.002(4) -0.024(4) C22 0.040(5) 0.072(7) 0.044(6) 0.023(6) 0.009(4) -0.016(5) C23 0.039(4) 0.058(6) 0.036(5) 0.020(5) 0.021(4) 0.000(4) C24 0.037(4) 0.035(5) 0.030(5) 0.014(4) 0.004(3) 0.007(3) C25 0.036(4) 0.049(6) 0.047(6) 0.019(5) 0.009(4) 0.012(4) C26 0.061(6) 0.061(6) 0.026(5) 0.013(5) 0.003(4) 0.018(5) C27 0.043(5) 0.048(6) 0.040(5) 0.012(5) -0.006(4) 0.002(4) N2 0.028(3) 0.022(3) 0.025(4) 0.007(3) 0.006(3) 0.007(2) S22 0.0336(10) 0.0314(11) 0.0370(12) 0.0180(10) 0.0109(9) 0.0038(8) P2 0.0259(9) 0.0219(11) 0.0299(12) 0.0052(9) 0.0072(8) 0.0021(7) Rh12 0.0259(3) 0.0216(3) 0.0224(3) 0.0092(3) 0.0067(2) 0.0067(2) P3 0.0292(9) 0.0227(11) 0.0252(11) 0.0078(9) 0.0058(8) 0.0049(7) P4 0.0245(9) 0.0234(10) 0.0272(11) 0.0109(9) 0.0057(8) 0.0065(7) B32 0.028(4) 0.028(5) 0.031(5) 0.016(4) 0.006(4) 0.013(3) B42 0.044(5) 0.027(5) 0.044(6) 0.014(5) 0.010(5) -0.001(4) B52 0.042(5) 0.027(5) 0.026(5) 0.011(4) 0.013(4) 0.011(4) B62 0.037(4) 0.022(5) 0.015(4) 0.003(4) 0.007(3) 0.012(3) B72 0.038(5) 0.024(5) 0.023(5) 0.011(4) 0.008(4) 0.007(3) B82 0.055(6) 0.027(5) 0.031(6) 0.015(5) 0.011(4) 0.011(4) B92 0.046(5) 0.018(5) 0.039(6) 0.012(4) 0.015(4) 0.014(4) B102 0.061(6) 0.023(5) 0.038(6) 0.017(5) 0.016(5) 0.010(4) B112 0.052(6) 0.034(6) 0.034(6) 0.023(5) 0.010(4) 0.018(4) C41 0.037(4) 0.038(5) 0.031(5) 0.007(4) -0.001(4) 0.007(3) C42 0.028(4) 0.051(6) 0.054(6) 0.012(5) 0.013(4) 0.004(4) C43 0.043(5) 0.030(5) 0.058(6) 0.018(5) 0.027(4) 0.016(4) C44 0.045(5) 0.036(5) 0.040(5) 0.023(4) 0.019(4) 0.015(4) C45 0.035(4) 0.023(4) 0.035(5) 0.010(4) 0.008(4) 0.005(3) C46 0.027(4) 0.025(4) 0.025(4) 0.009(3) 0.007(3) 0.008(3) C47 0.021(3) 0.025(4) 0.031(4) 0.013(4) 0.007(3) 0.006(3) C48 0.032(4) 0.021(4) 0.034(5) 0.014(4) 0.007(3) 0.005(3) C49 0.041(4) 0.030(5) 0.035(5) 0.019(4) 0.018(4) 0.012(3) C51 0.031(4) 0.025(4) 0.029(5) 0.010(4) 0.003(3) 0.002(3) C52 0.025(3) 0.019(4) 0.022(4) 0.001(3) 0.006(3) 0.004(3) C53 0.030(4) 0.030(4) 0.038(5) 0.017(4) 0.004(3) 0.005(3) C54 0.039(4) 0.032(5) 0.036(5) 0.010(4) 0.003(4) 0.012(3) C55 0.036(4) 0.033(5) 0.024(5) -0.007(4) 0.004(3) 0.013(3) C56 0.034(4) 0.039(5) 0.032(5) 0.010(4) 0.009(3) 0.005(3) C57 0.032(4) 0.020(4) 0.031(5) -0.002(3) 0.006(3) 0.008(3) C58 0.036(4) 0.025(4) 0.025(4) 0.010(4) 0.008(3) 0.008(3) C59 0.029(4) 0.033(5) 0.039(5) 0.000(4) 0.011(4) 0.007(3) C60 0.035(5) 0.050(6) 0.055(6) -0.016(5) 0.016(4) -0.009(4) C61 0.039(5) 0.039(5) 0.047(6) -0.008(4) 0.008(4) -0.007(4) C62 0.043(4) 0.025(4) 0.025(4) -0.002(4) 0.008(3) 0.003(3) C63 0.027(4) 0.023(4) 0.030(4) 0.008(4) 0.005(3) 0.008(3) C64 0.036(4) 0.025(4) 0.028(5) 0.002(4) 0.012(3) 0.009(3) C65 0.038(4) 0.032(5) 0.025(4) 0.006(4) 0.002(3) 0.004(3) C66 0.038(4) 0.015(4) 0.033(5) 0.004(3) -0.001(3) 0.005(3) C103 0.038(4) 0.030(5) 0.037(5) 0.019(4) 0.012(4) 0.010(3) Rh8 0.0228(3) 0.0194(3) 0.0231(3) 0.0085(3) 0.0049(2) 0.0066(2) P5 0.0298(9) 0.0224(11) 0.0261(11) 0.0100(9) 0.0019(8) 0.0048(7) P6 0.0241(9) 0.0222(10) 0.0257(11) 0.0115(9) 0.0055(8) 0.0061(7) N3 0.030(3) 0.024(3) 0.025(4) 0.006(3) 0.002(3) 0.008(2) S7 0.0312(9) 0.0220(10) 0.0349(12) 0.0113(9) 0.0121(8) 0.0098(7) B1 0.024(4) 0.026(5) 0.032(5) 0.011(4) 0.016(4) 0.008(3) B2 0.038(5) 0.024(5) 0.034(5) 0.009(4) 0.017(4) 0.014(4) B3 0.032(4) 0.034(5) 0.020(5) 0.014(4) 0.014(4) 0.006(3) B4 0.023(4) 0.026(5) 0.025(5) 0.004(4) 0.012(3) 0.009(3) B5 0.027(4) 0.026(5) 0.034(5) 0.013(4) 0.013(4) 0.012(3) B6 0.032(5) 0.041(6) 0.040(6) 0.018(5) 0.002(4) 0.011(4) B9 0.024(4) 0.023(5) 0.031(5) 0.006(4) -0.002(4) 0.007(3) B10 0.034(4) 0.025(5) 0.030(5) 0.007(4) 0.005(4) 0.014(4) B11 0.035(5) 0.035(5) 0.036(6) 0.018(5) 0.012(4) 0.016(4) C81 0.037(4) 0.037(5) 0.037(5) 0.006(4) 0.000(4) 0.009(4) C82 0.043(5) 0.030(5) 0.044(6) -0.001(4) -0.006(4) 0.001(4) C83 0.050(5) 0.023(5) 0.042(5) 0.006(4) 0.005(4) 0.006(4) C84 0.038(4) 0.026(5) 0.044(5) 0.003(4) 0.004(4) 0.010(3) C85 0.027(4) 0.031(5) 0.035(5) 0.008(4) 0.001(3) 0.008(3) C86 0.021(3) 0.031(4) 0.022(4) 0.008(3) 0.010(3) 0.008(3) C87 0.031(4) 0.031(4) 0.032(5) 0.020(4) 0.007(3) 0.012(3) C88 0.040(4) 0.035(5) 0.033(5) 0.018(4) 0.010(4) 0.014(3) C89 0.047(5) 0.039(5) 0.036(5) 0.013(4) 0.015(4) 0.028(4) C90 0.058(5) 0.044(5) 0.044(6) 0.029(5) 0.022(4) 0.026(4) C91 0.041(4) 0.034(5) 0.040(5) 0.019(4) 0.014(4) 0.019(3) C106 0.045(5) 0.033(5) 0.032(5) 0.018(4) -0.002(4) 0.006(3) C105 0.031(4) 0.040(5) 0.030(5) 0.015(4) -0.001(3) 0.011(3) C104 0.038(4) 0.025(4) 0.037(5) 0.010(4) -0.003(4) -0.001(3) C92 0.033(4) 0.028(4) 0.036(5) 0.019(4) 0.007(3) 0.003(3) C93 0.035(4) 0.034(5) 0.042(5) 0.023(4) 0.004(4) 0.001(3) C94 0.041(5) 0.051(6) 0.047(6) 0.030(5) 0.009(4) -0.004(4) C95 0.057(6) 0.051(6) 0.038(6) 0.026(5) -0.006(4) -0.024(4) C96 0.063(6) 0.033(5) 0.041(6) 0.011(4) -0.005(5) -0.019(4) C97 0.043(4) 0.034(5) 0.031(5) 0.013(4) 0.004(4) -0.005(3) C98 0.031(4) 0.032(4) 0.024(4) 0.013(4) 0.012(3) 0.010(3) C99 0.039(4) 0.028(4) 0.035(5) 0.014(4) 0.017(4) 0.016(3) C100 0.049(5) 0.039(5) 0.044(6) 0.025(5) 0.027(4) 0.030(4) C101 0.041(5) 0.065(7) 0.044(6) 0.036(5) 0.016(4) 0.034(4) C102 0.035(4) 0.054(6) 0.024(4) 0.021(4) 0.007(3) 0.017(4) C201 0.044(5) 0.054(6) 0.066(7) 0.031(6) 0.000(5) 0.005(4) C205 0.055(5) 0.044(6) 0.052(6) 0.011(5) 0.014(5) 0.013(4) C202 0.105(9) 0.062(8) 0.063(8) 0.015(6) 0.015(7) 0.018(6) C203 0.067(6) 0.059(7) 0.067(7) 0.029(6) 0.022(5) 0.009(5) C204 0.064(7) 0.133(12) 0.073(9) 0.040(8) 0.019(6) 0.032(7) C50 0.031(4) 0.032(5) 0.025(4) 0.010(4) 0.000(3) 0.005(3) S5 0.0319(10) 0.0401(12) 0.0338(12) 0.0187(10) -0.0031(9) -0.0006(8) Cl1 0.183(4) 0.075(2) 0.076(2) 0.026(2) 0.003(2) 0.002(2) Cl2 0.087(2) 0.092(2) 0.102(3) 0.039(2) 0.0112(18) 0.0313(18) Cl3 0.0666(16) 0.0494(16) 0.080(2) 0.0026(14) 0.0275(14) 0.0041(12) Cl4 0.108(2) 0.069(2) 0.081(2) 0.0387(18) 0.0232(18) 0.0169(16) Cl5 0.0542(14) 0.0575(17) 0.092(2) 0.0348(16) 0.0064(13) 0.0161(12) Cl6 0.0557(14) 0.0556(16) 0.0686(18) 0.0270(14) 0.0190(12) 0.0151(11) Cl7 0.0526(14) 0.0795(19) 0.085(2) 0.0460(17) 0.0279(13) 0.0193(13) Cl8 0.0590(14) 0.0711(18) 0.0643(18) 0.0334(15) 0.0084(13) 0.0114(12) Cl9 0.0604(15) 0.079(2) 0.0704(19) 0.0273(16) 0.0187(13) 0.0115(13) Cl10 0.0640(15) 0.0621(17) 0.0632(18) 0.0146(14) 0.0103(13) 0.0142(12) F4 0.057(3) 0.055(4) 0.094(5) 0.044(3) -0.003(3) 0.016(3) F5 0.056(3) 0.045(4) 0.148(6) 0.041(4) -0.016(4) -0.009(3) F6 0.089(4) 0.061(4) 0.055(4) 0.004(3) 0.003(3) 0.032(3) O4 0.043(3) 0.039(3) 0.042(4) 0.021(3) 0.011(3) -0.002(2) O5 0.045(3) 0.084(5) 0.030(4) 0.029(3) 0.000(3) -0.002(3) O6 0.034(3) 0.048(4) 0.041(4) 0.014(3) -0.007(3) 0.007(2) F1 0.049(3) 0.079(5) 0.119(6) 0.044(4) 0.007(3) 0.005(3) F2 0.093(5) 0.137(7) 0.062(5) 0.025(4) -0.020(4) 0.005(4) F3 0.064(4) 0.085(5) 0.208(8) 0.046(5) 0.001(5) 0.054(4) S4 0.0432(11) 0.0297(12) 0.0422(14) 0.0146(10) 0.0088(10) 0.0142(9) O1 0.069(4) 0.081(5) 0.052(5) 0.016(4) 0.020(4) 0.018(4) O2 0.076(5) 0.074(5) 0.099(6) 0.064(5) 0.013(4) 0.015(4) O3 0.060(4) 0.044(4) 0.076(5) 0.015(4) 0.001(3) 0.025(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 B61 B31 1.778(14) . ? B61 B91 1.815(15) . ? B61 B51 1.831(15) . ? B61 B111 1.845(15) . ? B61 Rh11 2.357(9) . ? B61 H61B 1.1200 . ? N1 C5 1.325(10) . ? N1 C1 1.333(11) . ? N1 B31 1.547(11) . ? Rh11 B31 2.108(8) . ? Rh11 P1 2.331(2) . ? Rh11 P2 2.335(2) . ? Rh11 S21 2.364(2) . ? Rh11 B51 2.426(11) . ? Rh11 B71 2.496(9) . ? P1 C27 1.793(7) . ? P1 C26 1.801(8) . ? P1 C25 1.830(8) . ? S21 B41 1.873(10) . ? S21 B51 1.942(11) . ? S21 B81 1.961(11) . ? B31 B71 1.666(12) . ? B31 B91 1.695(13) . ? B41 B101 1.698(14) . ? B41 B81 1.869(18) . ? B41 B71 1.881(13) . ? B41 H41B 1.1200 . ? B51 B111 1.830(17) . ? B51 B81 1.881(16) . ? B51 H51B 1.1200 . ? B71 B101 1.796(16) . ? B71 B91 1.847(15) . ? B71 H71B 1.1200 . ? B81 B111 1.663(16) . ? B81 B101 1.732(17) . ? B81 H81B 1.1200 . ? B91 B111 1.740(17) . ? B91 B101 1.793(14) . ? B91 H91B 1.1200 . ? B101 B111 1.768(17) . ? B101 H11U 1.1200 . ? B111 H11X 1.1200 . ? C1 C2 1.366(13) . ? C1 H1 0.9500 . ? C2 C4 1.350(13) . ? C2 H2 0.9500 . ? C3 C4 1.343(14) . ? C3 C5 1.397(13) . ? C3 H3 0.9500 . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C7 1.386(9) . ? C6 C12 1.402(10) . ? C6 P2 1.822(8) . ? C7 C9 1.391(10) . ? C7 H7 0.9500 . ? C9 C10 1.367(11) . ? C9 H9 0.9500 . ? C10 C11 1.380(11) . ? C10 H10 0.9500 . ? C11 C12 1.372(10) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.377(9) . ? C13 C14 1.388(10) . ? C13 P2 1.829(7) . ? C14 C15 1.391(10) . ? C14 H14 0.9500 . ? C15 C16 1.377(11) . ? C15 H15 0.9500 . ? C16 C17 1.362(10) . ? C16 H16 0.9500 . ? C17 C18 1.387(9) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.369(10) . ? C19 C20 1.387(10) . ? C19 P2 1.837(7) . ? C20 C21 1.388(10) . ? C20 H20 0.9500 . ? C21 C22 1.353(12) . ? C21 H21 0.9500 . ? C22 C23 1.370(12) . ? C22 H22 0.9500 . ? C23 C24 1.394(10) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? N2 C41 1.332(9) . ? N2 C45 1.355(9) . ? N2 B32 1.538(10) . ? S22 B42 1.910(10) . ? S22 B52 1.936(9) . ? S22 B82 2.012(8) . ? S22 Rh12 2.3786(19) . ? Rh12 B32 2.080(8) . ? Rh12 P3 2.321(2) . ? Rh12 P4 2.3544(18) . ? Rh12 B62 2.368(7) . ? Rh12 B72 2.458(8) . ? Rh12 B52 2.473(8) . ? Rh12 B42 2.617(9) . ? P3 C65 1.799(7) . ? P3 C64 1.810(7) . ? P3 C66 1.812(6) . ? P4 C58 1.823(8) . ? P4 C46 1.823(7) . ? P4 C52 1.824(7) . ? B32 B92 1.718(10) . ? B32 B72 1.723(12) . ? B32 B62 1.732(12) . ? B42 B102 1.749(12) . ? B42 B72 1.830(12) . ? B42 B82 1.896(13) . ? B42 H42B 1.1200 . ? B52 B112 1.748(11) . ? B52 B62 1.822(11) . ? B52 B82 1.897(13) . ? B52 H52B 1.1200 . ? B62 B112 1.786(11) . ? B62 B92 1.801(12) . ? B62 H62B 1.1200 . ? B72 B102 1.801(11) . ? B72 B92 1.843(12) . ? B72 H72B 1.1200 . ? B82 B102 1.711(13) . ? B82 B112 1.734(13) . ? B82 H82B 1.1200 . ? B92 B112 1.745(12) . ? B92 B102 1.782(13) . ? B92 H92B 1.1200 . ? B102 B112 1.819(14) . ? B102 H11Z 1.1200 . ? B112 H11Y 1.1200 . ? C41 C42 1.374(10) . ? C41 H41 0.9500 . ? C42 C43 1.354(11) . ? C42 H42 0.9500 . ? C43 C44 1.375(11) . ? C43 H43 0.9500 . ? C44 C45 1.366(10) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 C51 1.398(9) . ? C46 C47 1.405(9) . ? C47 C48 1.371(9) . ? C47 H47 0.9500 . ? C48 C49 1.377(10) . ? C48 H48 0.9500 . ? C49 C50 1.389(10) . ? C49 H49 0.9500 . ? C51 C50 1.381(9) . ? C51 H51 0.9500 . ? C52 C57 1.382(9) . ? C52 C53 1.400(9) . ? C53 C54 1.373(9) . ? C53 H53 0.9500 . ? C54 C55 1.373(10) . ? C54 H54 0.9500 . ? C55 C56 1.403(10) . ? C55 H55 0.9500 . ? C56 C57 1.381(9) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 C63 1.392(9) . ? C58 C59 1.402(10) . ? C59 C60 1.364(11) . ? C59 H59 0.9500 . ? C60 C61 1.377(11) . ? C60 H60 0.9500 . ? C61 C62 1.390(10) . ? C61 H61 0.9500 . ? C62 C63 1.368(10) . ? C62 H62 0.9500 . ? C63 H63 0.9500 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C103 C102 1.366(9) . ? C103 C98 1.406(10) . ? C103 H103 0.9500 . ? Rh8 B4 2.247(8) . ? Rh8 B3 2.273(8) . ? Rh8 P5 2.2798(19) . ? Rh8 P6 2.3419(19) . ? Rh8 B9 2.366(8) . ? Rh8 S7 2.4383(18) . ? P5 C104 1.798(8) . ? P5 C106 1.804(7) . ? P5 C105 1.805(7) . ? P6 C86 1.818(7) . ? P6 C92 1.823(8) . ? P6 C98 1.831(7) . ? N3 C85 1.339(8) . ? N3 C81 1.353(9) . ? N3 B9 1.566(10) . ? S7 B11 1.952(9) . ? S7 B2 1.973(8) . ? S7 B3 2.056(8) . ? B1 B3 1.739(11) . ? B1 B2 1.744(11) . ? B1 B5 1.744(13) . ? B1 B4 1.791(10) . ? B1 B6 1.792(11) . ? B1 H1B 1.1200 . ? B2 B6 1.768(13) . ? B2 B3 1.891(11) . ? B2 B11 1.898(13) . ? B2 H2B 1.1200 . ? B3 B4 1.802(12) . ? B3 H3B 1.1200 . ? B4 B5 1.779(11) . ? B4 B9 1.823(12) . ? B4 H4B 1.1200 . ? B5 B9 1.748(11) . ? B5 B10 1.764(11) . ? B5 B6 1.771(11) . ? B5 H5B 1.1200 . ? B6 B11 1.765(12) . ? B6 B10 1.779(13) . ? B6 H6B 1.1200 . ? B9 B10 1.899(10) . ? B10 B11 1.854(13) . ? B10 H10B 1.1200 . ? B11 H11B 1.1200 . ? C81 C82 1.363(11) . ? C81 H81 0.9500 . ? C82 C83 1.395(10) . ? C82 H82 0.9500 . ? C83 C84 1.357(11) . ? C83 H83 0.9500 . ? C84 C85 1.368(10) . ? C84 H84 0.9500 . ? C85 H85 0.9500 . ? C86 C91 1.390(9) . ? C86 C87 1.400(9) . ? C87 C88 1.379(10) . ? C87 H87 0.9500 . ? C88 C89 1.376(10) . ? C88 H88 0.9500 . ? C89 C90 1.401(9) . ? C89 H89 0.9500 . ? C90 C91 1.379(10) . ? C90 H90 0.9500 . ? C91 H91 0.9500 . ? C106 H10A 0.9800 . ? C106 H10Z 0.9800 . ? C106 H10C 0.9800 . ? C105 H10D 0.9800 . ? C105 H10E 0.9800 . ? C105 H10F 0.9800 . ? C104 H10G 0.9800 . ? C104 H10H 0.9800 . ? C104 H10I 0.9800 . ? C92 C93 1.384(9) . ? C92 C97 1.411(11) . ? C93 C94 1.385(11) . ? C93 H93 0.9500 . ? C94 C95 1.365(12) . ? C94 H94 0.9500 . ? C95 C96 1.371(12) . ? C95 H95 0.9500 . ? C96 C97 1.393(10) . ? C96 H96 0.9500 . ? C97 H97 0.9500 . ? C98 C99 1.385(9) . ? C99 C100 1.380(9) . ? C99 H99 0.9500 . ? C100 C101 1.360(12) . ? C100 H100 0.9500 . ? C101 C102 1.379(11) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C201 F5 1.319(10) . ? C201 F6 1.321(10) . ? C201 F4 1.347(9) . ? C201 S5 1.819(10) . ? C206 Cl7 1.728(9) . ? C206 Cl8 1.753(9) . ? C206 H200 0.9900 . ? C206 H201 0.9900 . ? C205 Cl6 1.756(8) . ? C205 Cl5 1.778(9) . ? C205 H202 0.9900 . ? C205 H203 0.9900 . ? C202 Cl1 1.746(10) . ? C202 Cl2 1.774(11) . ? C202 H204 0.9900 . ? C202 H205 0.9900 . ? C203 Cl3 1.746(9) . ? C203 Cl4 1.751(9) . ? C203 H206 0.9900 . ? C203 H207 0.9900 . ? C204 Cl10 1.719(10) . ? C204 Cl9 1.732(10) . ? C204 H208 0.9900 . ? C204 H209 0.9900 . ? C50 H50 0.9500 . ? S5 O6 1.425(5) . ? S5 O5 1.432(5) . ? S5 O4 1.439(5) . ? C200 F3 1.311(9) . ? C200 F2 1.311(10) . ? C200 F1 1.330(9) . ? C200 S4 1.790(8) . ? S4 O2 1.424(6) . ? S4 O1 1.433(6) . ? S4 O3 1.438(5) . ? C99A F8A 1.320(15) . ? C99A F9A 1.321(15) . ? C99A F7A 1.322(15) . ? C99A S20A 1.787(13) . ? S20A O8A 1.419(10) . ? S20A O9A 1.430(11) . ? S20A O7A 1.462(11) . ? C99B F9B 1.307(13) . ? C99B F8B 1.317(14) . ? C99B F7B 1.336(13) . ? C99B S20B 1.795(12) . ? S20B O8B 1.417(9) . ? S20B O9B 1.445(9) . ? S20B O7B 1.458(9) . ? 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 B31 B61 B91 56.3(6) . . ? B31 B61 B51 119.3(6) . . ? B91 B61 B51 107.6(7) . . ? B31 B61 B111 106.1(7) . . ? B91 B61 B111 56.8(6) . . ? B51 B61 B111 59.7(6) . . ? B31 B61 Rh11 59.3(4) . . ? B91 B61 Rh11 99.8(5) . . ? B51 B61 Rh11 69.5(4) . . ? B111 B61 Rh11 107.3(5) . . ? B31 B61 H61B 119.7 . . ? B91 B61 H61B 128.5 . . ? B51 B61 H61B 114.0 . . ? B111 B61 H61B 124.3 . . ? Rh11 B61 H61B 122.1 . . ? C5 N1 C1 118.8(8) . . ? C5 N1 B31 121.4(8) . . ? C1 N1 B31 119.8(7) . . ? B31 Rh11 P1 126.3(2) . . ? B31 Rh11 P2 115.8(3) . . ? P1 Rh11 P2 98.00(8) . . ? B31 Rh11 B61 46.5(4) . . ? P1 Rh11 B61 96.1(3) . . ? P2 Rh11 B61 162.2(3) . . ? B31 Rh11 S21 114.1(3) . . ? P1 Rh11 S21 98.82(8) . . ? P2 Rh11 S21 99.30(8) . . ? B61 Rh11 S21 89.1(3) . . ? B31 Rh11 B51 86.5(4) . . ? P1 Rh11 B51 86.0(3) . . ? P2 Rh11 B51 146.9(3) . . ? B61 Rh11 B51 45.0(4) . . ? S21 Rh11 B51 47.8(3) . . ? B31 Rh11 B71 41.4(3) . . ? P1 Rh11 B71 164.8(3) . . ? P2 Rh11 B71 96.5(3) . . ? B61 Rh11 B71 68.8(4) . . ? S21 Rh11 B71 83.3(2) . . ? B51 Rh11 B71 84.4(4) . . ? C27 P1 C26 103.3(4) . . ? C27 P1 C25 102.4(4) . . ? C26 P1 C25 103.1(4) . . ? C27 P1 Rh11 112.2(3) . . ? C26 P1 Rh11 115.9(3) . . ? C25 P1 Rh11 118.1(3) . . ? B41 S21 B51 95.4(5) . . ? B41 S21 B81 58.3(5) . . ? B51 S21 B81 57.6(5) . . ? B41 S21 Rh11 78.9(3) . . ? B51 S21 Rh11 67.8(3) . . ? B81 S21 Rh11 102.6(4) . . ? N1 B31 B71 123.8(7) . . ? N1 B31 B91 116.7(6) . . ? B71 B31 B91 66.7(6) . . ? N1 B31 B61 126.3(6) . . ? B71 B31 B61 105.7(7) . . ? B91 B31 B61 63.0(6) . . ? N1 B31 Rh11 128.2(6) . . ? B71 B31 Rh11 81.9(4) . . ? B91 B31 Rh11 114.8(6) . . ? B61 B31 Rh11 74.1(4) . . ? B101 B41 B81 57.9(6) . . ? B101 B41 S21 115.4(7) . . ? B81 B41 S21 63.2(5) . . ? B101 B41 B71 60.0(6) . . ? B81 B41 B71 105.9(7) . . ? S21 B41 B71 118.8(5) . . ? B101 B41 H41B 138.4 . . ? B81 B41 H41B 142.8 . . ? S21 B41 H41B 104.6 . . ? B71 B41 H41B 110.3 . . ? B111 B51 B61 60.5(6) . . ? B111 B51 B81 53.2(6) . . ? B61 B51 B81 105.9(8) . . ? B111 B51 S21 109.3(7) . . ? B61 B51 S21 122.8(7) . . ? B81 B51 S21 61.7(5) . . ? B111 B51 Rh11 105.1(6) . . ? B61 B51 Rh11 65.5(4) . . ? B81 B51 Rh11 102.8(6) . . ? S21 B51 Rh11 64.4(3) . . ? B111 B51 H51B 125.8 . . ? B61 B51 H51B 115.2 . . ? B81 B51 H51B 128.0 . . ? S21 B51 H51B 113.8 . . ? Rh11 B51 H51B 122.2 . . ? B31 B71 B101 110.9(8) . . ? B31 B71 B91 57.4(5) . . ? B101 B71 B91 58.9(6) . . ? B31 B71 B41 124.8(7) . . ? B101 B71 B41 54.9(6) . . ? B91 B71 B41 105.7(8) . . ? B31 B71 Rh11 56.8(4) . . ? B101 B71 Rh11 105.8(6) . . ? B91 B71 Rh11 94.2(5) . . ? B41 B71 Rh11 75.3(4) . . ? B31 B71 H71B 116.5 . . ? B101 B71 H71B 124.2 . . ? B91 B71 H71B 131.1 . . ? B41 B71 H71B 112.3 . . ? Rh11 B71 H71B 124.0 . . ? B111 B81 B101 62.7(7) . . ? B111 B81 B41 105.4(8) . . ? B101 B81 B41 56.1(6) . . ? B111 B81 B51 61.8(7) . . ? B101 B81 B51 105.4(8) . . ? B41 B81 B51 97.6(7) . . ? B111 B81 S21 116.0(7) . . ? B101 B81 S21 109.5(8) . . ? B41 B81 S21 58.5(5) . . ? B51 B81 S21 60.7(5) . . ? B111 B81 H81B 117.3 . . ? B101 B81 H81B 122.0 . . ? B41 B81 H81B 129.1 . . ? B51 B81 H81B 125.9 . . ? S21 B81 H81B 117.7 . . ? B31 B91 B111 114.9(8) . . ? B31 B91 B101 109.7(7) . . ? B111 B91 B101 60.0(7) . . ? B31 B91 B61 60.7(5) . . ? B111 B91 B61 62.5(7) . . ? B101 B91 B61 105.9(7) . . ? B31 B91 B71 55.9(5) . . ? B111 B91 B71 104.4(7) . . ? B101 B91 B71 59.1(6) . . ? B61 B91 B71 97.1(6) . . ? B31 B91 H91B 118.7 . . ? B111 B91 H91B 118.7 . . ? B101 B91 H91B 121.4 . . ? B61 B91 H91B 125.3 . . ? B71 B91 H91B 129.2 . . ? B41 B101 B81 66.0(7) . . ? B41 B101 B111 108.5(7) . . ? B81 B101 B111 56.7(7) . . ? B41 B101 B91 116.7(7) . . ? B81 B101 B91 110.6(8) . . ? B111 B101 B91 58.5(6) . . ? B41 B101 B71 65.1(6) . . ? B81 B101 B71 116.1(7) . . ? B111 B101 B71 105.4(7) . . ? B91 B101 B71 62.0(6) . . ? B41 B101 H11U 115.5 . . ? B81 B101 H11U 118.1 . . ? B111 B101 H11U 127.1 . . ? B91 B101 H11U 118.9 . . ? B71 B101 H11U 118.7 . . ? B81 B111 B91 116.7(10) . . ? B81 B111 B101 60.5(8) . . ? B91 B111 B101 61.5(7) . . ? B81 B111 B51 65.0(7) . . ? B91 B111 B51 111.0(8) . . ? B101 B111 B51 106.1(8) . . ? B81 B111 B61 115.2(8) . . ? B91 B111 B61 60.8(6) . . ? B101 B111 B61 105.7(8) . . ? B51 B111 B61 59.8(6) . . ? B81 B111 H11X 114.7 . . ? B91 B111 H11X 117.7 . . ? B101 B111 H11X 124.8 . . ? B51 B111 H11X 121.2 . . ? B61 B111 H11X 121.3 . . ? N1 C1 C2 121.9(10) . . ? N1 C1 H1 119.0 . . ? C2 C1 H1 119.0 . . ? C4 C2 C1 119.4(12) . . ? C4 C2 H2 120.3 . . ? C1 C2 H2 120.3 . . ? C4 C3 C5 119.4(9) . . ? C4 C3 H3 120.3 . . ? C5 C3 H3 120.3 . . ? C3 C4 C2 119.6(10) . . ? C3 C4 H4 120.2 . . ? C2 C4 H4 120.2 . . ? N1 C5 C3 120.9(10) . . ? N1 C5 H5 119.6 . . ? C3 C5 H5 119.6 . . ? C7 C6 C12 118.0(7) . . ? C7 C6 P2 121.9(6) . . ? C12 C6 P2 120.0(6) . . ? C6 C7 C9 120.9(8) . . ? C6 C7 H7 119.6 . . ? C9 C7 H7 119.6 . . ? C10 C9 C7 120.2(7) . . ? C10 C9 H9 119.9 . . ? C7 C9 H9 119.9 . . ? C9 C10 C11 119.5(8) . . ? C9 C10 H10 120.2 . . ? C11 C10 H10 120.2 . . ? C12 C11 C10 120.9(8) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C11 C12 C6 120.4(7) . . ? C11 C12 H12 119.8 . . ? C6 C12 H12 119.8 . . ? C18 C13 C14 118.1(6) . . ? C18 C13 P2 122.8(5) . . ? C14 C13 P2 119.1(5) . . ? C13 C14 C15 120.4(7) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? C16 C15 C14 120.5(7) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C17 C16 C15 119.3(7) . . ? C17 C16 H16 120.3 . . ? C15 C16 H16 120.3 . . ? C16 C17 C18 120.5(7) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C13 C18 C17 121.2(7) . . ? C13 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? C24 C19 C20 119.2(7) . . ? C24 C19 P2 118.6(6) . . ? C20 C19 P2 122.1(6) . . ? C19 C20 C21 119.6(8) . . ? C19 C20 H20 120.2 . . ? C21 C20 H20 120.2 . . ? C22 C21 C20 120.0(8) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 121.8(8) . . ? C21 C22 H22 119.1 . . ? C23 C22 H22 119.1 . . ? C22 C23 C24 118.1(8) . . ? C22 C23 H23 120.9 . . ? C24 C23 H23 120.9 . . ? C19 C24 C23 121.2(8) . . ? C19 C24 H24 119.4 . . ? C23 C24 H24 119.4 . . ? P1 C25 H25A 109.5 . . ? P1 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? P1 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? P1 C26 H26A 109.5 . . ? P1 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? P1 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? P1 C27 H27A 109.5 . . ? P1 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? P1 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C41 N2 C45 118.3(6) . . ? C41 N2 B32 122.3(6) . . ? C45 N2 B32 119.3(6) . . ? B42 S22 B52 92.6(4) . . ? B42 S22 B82 57.7(4) . . ? B52 S22 B82 57.4(4) . . ? B42 S22 Rh12 74.3(3) . . ? B52 S22 Rh12 69.1(2) . . ? B82 S22 Rh12 101.9(3) . . ? C6 P2 C13 102.0(3) . . ? C6 P2 C19 106.3(3) . . ? C13 P2 C19 103.7(3) . . ? C6 P2 Rh11 116.6(3) . . ? C13 P2 Rh11 111.5(2) . . ? C19 P2 Rh11 115.3(2) . . ? B32 Rh12 P3 122.6(3) . . ? B32 Rh12 P4 119.9(2) . . ? P3 Rh12 P4 96.62(7) . . ? B32 Rh12 B62 45.3(3) . . ? P3 Rh12 B62 95.0(2) . . ? P4 Rh12 B62 165.1(2) . . ? B32 Rh12 S22 116.2(2) . . ? P3 Rh12 S22 97.40(7) . . ? P4 Rh12 S22 99.18(7) . . ? B62 Rh12 S22 88.6(2) . . ? B32 Rh12 B72 43.6(3) . . ? P3 Rh12 B72 163.5(2) . . ? P4 Rh12 B72 99.0(2) . . ? B62 Rh12 B72 68.7(3) . . ? S22 Rh12 B72 85.07(19) . . ? B32 Rh12 B52 85.0(3) . . ? P3 Rh12 B52 86.5(2) . . ? P4 Rh12 B52 146.0(2) . . ? B62 Rh12 B52 44.2(3) . . ? S22 Rh12 B52 47.0(2) . . ? B72 Rh12 B52 83.3(3) . . ? B32 Rh12 B42 82.5(3) . . ? P3 Rh12 B42 142.0(2) . . ? P4 Rh12 B42 92.8(2) . . ? B62 Rh12 B42 83.7(3) . . ? S22 Rh12 B42 44.7(2) . . ? B72 Rh12 B42 42.1(3) . . ? B52 Rh12 B42 66.2(3) . . ? C65 P3 C64 102.8(4) . . ? C65 P3 C66 102.9(3) . . ? C64 P3 C66 102.8(3) . . ? C65 P3 Rh12 112.5(3) . . ? C64 P3 Rh12 115.4(3) . . ? C66 P3 Rh12 118.5(3) . . ? C58 P4 C46 100.9(3) . . ? C58 P4 C52 104.4(3) . . ? C46 P4 C52 102.7(3) . . ? C58 P4 Rh12 113.6(2) . . ? C46 P4 Rh12 117.1(2) . . ? C52 P4 Rh12 116.1(2) . . ? N2 B32 B92 115.2(6) . . ? N2 B32 B72 124.7(7) . . ? B92 B32 B72 64.8(5) . . ? N2 B32 B62 125.6(6) . . ? B92 B32 B62 62.9(5) . . ? B72 B32 B62 104.1(6) . . ? N2 B32 Rh12 130.3(5) . . ? B92 B32 Rh12 114.5(5) . . ? B72 B32 Rh12 79.9(4) . . ? B62 B32 Rh12 76.2(4) . . ? B102 B42 B72 60.4(5) . . ? B102 B42 B82 55.8(5) . . ? B72 B42 B82 106.3(6) . . ? B102 B42 S22 114.3(6) . . ? B72 B42 S22 121.9(6) . . ? B82 B42 S22 63.8(4) . . ? B102 B42 Rh12 102.2(5) . . ? B72 B42 Rh12 64.3(4) . . ? B82 B42 Rh12 97.2(5) . . ? S22 B42 Rh12 61.1(3) . . ? B102 B42 H42B 123.6 . . ? B72 B42 H42B 115.6 . . ? B82 B42 H42B 128.0 . . ? S22 B42 H42B 112.4 . . ? Rh12 B42 H42B 127.6 . . ? B112 B52 B62 60.0(5) . . ? B112 B52 B82 56.6(5) . . ? B62 B52 B82 107.4(6) . . ? B112 B52 S22 114.8(6) . . ? B62 B52 S22 123.7(5) . . ? B82 B52 S22 63.3(4) . . ? B112 B52 Rh12 105.5(5) . . ? B62 B52 Rh12 64.9(3) . . ? B82 B52 Rh12 102.1(5) . . ? S22 B52 Rh12 64.0(2) . . ? B112 B52 H52B 123.1 . . ? B62 B52 H52B 115.4 . . ? B82 B52 H52B 126.7 . . ? S22 B52 H52B 111.5 . . ? Rh12 B52 H52B 123.7 . . ? B32 B62 B112 110.2(6) . . ? B32 B62 B92 58.2(4) . . ? B112 B62 B92 58.2(5) . . ? B32 B62 B52 120.8(6) . . ? B112 B62 B52 57.9(5) . . ? B92 B62 B52 106.6(6) . . ? B32 B62 Rh12 58.5(3) . . ? B112 B62 Rh12 108.5(5) . . ? B92 B62 Rh12 99.3(5) . . ? B52 B62 Rh12 71.0(4) . . ? B32 B62 H62B 117.6 . . ? B112 B62 H62B 122.8 . . ? B92 B62 H62B 128.6 . . ? B52 B62 H62B 114.3 . . ? Rh12 B62 H62B 122.1 . . ? B32 B72 B102 110.4(6) . . ? B32 B72 B42 123.1(7) . . ? B102 B72 B42 57.6(5) . . ? B32 B72 B92 57.5(4) . . ? B102 B72 B92 58.5(5) . . ? B42 B72 B92 107.1(6) . . ? B32 B72 Rh12 56.4(4) . . ? B102 B72 Rh12 106.8(5) . . ? B42 B72 Rh12 73.6(4) . . ? B92 B72 Rh12 95.1(5) . . ? B32 B72 H72B 117.5 . . ? B102 B72 H72B 123.2 . . ? B42 B72 H72B 112.2 . . ? B92 B72 H72B 130.3 . . ? Rh12 B72 H72B 124.2 . . ? B102 B82 B112 63.7(6) . . ? B102 B82 B42 57.8(5) . . ? B112 B82 B42 104.2(6) . . ? B102 B82 B52 103.3(6) . . ? B112 B82 B52 57.3(5) . . ? B42 B82 B52 94.3(5) . . ? B102 B82 S22 111.1(5) . . ? B112 B82 S22 111.7(5) . . ? B42 B82 S22 58.4(4) . . ? B52 B82 S22 59.3(3) . . ? B102 B82 H82B 120.3 . . ? B112 B82 H82B 119.9 . . ? B42 B82 H82B 129.2 . . ? B52 B82 H82B 129.4 . . ? S22 B82 H82B 118.4 . . ? B32 B92 B112 112.8(6) . . ? B32 B92 B102 111.5(6) . . ? B112 B92 B102 62.1(5) . . ? B32 B92 B62 58.9(5) . . ? B112 B92 B62 60.5(5) . . ? B102 B92 B62 106.0(6) . . ? B32 B92 B72 57.7(4) . . ? B112 B92 B72 105.4(6) . . ? B102 B92 B72 59.6(5) . . ? B62 B92 B72 96.8(5) . . ? B32 B92 H92B 118.8 . . ? B112 B92 H92B 119.1 . . ? B102 B92 H92B 119.7 . . ? B62 B92 H92B 127.0 . . ? B72 B92 H92B 128.1 . . ? B82 B102 B42 66.5(5) . . ? B82 B102 B92 112.6(7) . . ? B42 B102 B92 113.6(6) . . ? B82 B102 B72 116.3(6) . . ? B42 B102 B72 62.0(5) . . ? B92 B102 B72 61.9(5) . . ? B82 B102 B112 58.8(5) . . ? B42 B102 B112 106.8(6) . . ? B92 B102 B112 58.0(5) . . ? B72 B102 B112 104.2(6) . . ? B82 B102 H11Z 115.9 . . ? B42 B102 H11Z 118.1 . . ? B92 B102 H11Z 119.1 . . ? B72 B102 H11Z 120.1 . . ? B112 B102 H11Z 127.3 . . ? B82 B112 B92 113.3(7) . . ? B82 B112 B52 66.0(5) . . ? B92 B112 B52 112.5(5) . . ? B82 B112 B62 116.7(6) . . ? B92 B112 B62 61.3(5) . . ? B52 B112 B62 62.1(5) . . ? B82 B112 B102 57.5(5) . . ? B92 B112 B102 60.0(5) . . ? B52 B112 B102 105.1(6) . . ? B62 B112 B102 105.1(6) . . ? B82 B112 H11Y 116.0 . . ? B92 B112 H11Y 118.7 . . ? B52 B112 H11Y 119.4 . . ? B62 B112 H11Y 119.6 . . ? B102 B112 H11Y 127.2 . . ? N2 C41 C42 122.9(8) . . ? N2 C41 H41 118.6 . . ? C42 C41 H41 118.6 . . ? C43 C42 C41 118.1(8) . . ? C43 C42 H42 120.9 . . ? C41 C42 H42 120.9 . . ? C42 C43 C44 120.4(8) . . ? C42 C43 H43 119.8 . . ? C44 C43 H43 119.8 . . ? C45 C44 C43 118.9(8) . . ? C45 C44 H44 120.6 . . ? C43 C44 H44 120.6 . . ? N2 C45 C44 121.4(7) . . ? N2 C45 H45 119.3 . . ? C44 C45 H45 119.3 . . ? C51 C46 C47 118.0(6) . . ? C51 C46 P4 119.6(5) . . ? C47 C46 P4 122.2(5) . . ? C48 C47 C46 121.1(7) . . ? C48 C47 H47 119.4 . . ? C46 C47 H47 119.4 . . ? C47 C48 C49 120.4(7) . . ? C47 C48 H48 119.8 . . ? C49 C48 H48 119.8 . . ? C48 C49 C50 119.5(6) . . ? C48 C49 H49 120.2 . . ? C50 C49 H49 120.2 . . ? C50 C51 C46 120.3(7) . . ? C50 C51 H51 119.8 . . ? C46 C51 H51 119.8 . . ? C57 C52 C53 117.6(6) . . ? C57 C52 P4 119.4(5) . . ? C53 C52 P4 123.0(5) . . ? C54 C53 C52 121.0(7) . . ? C54 C53 H53 119.5 . . ? C52 C53 H53 119.5 . . ? C55 C54 C53 120.6(7) . . ? C55 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? C54 C55 C56 119.9(7) . . ? C54 C55 H55 120.1 . . ? C56 C55 H55 120.1 . . ? C57 C56 C55 118.6(7) . . ? C57 C56 H56 120.7 . . ? C55 C56 H56 120.7 . . ? C56 C57 C52 122.3(7) . . ? C56 C57 H57 118.8 . . ? C52 C57 H57 118.8 . . ? C63 C58 C59 118.4(7) . . ? C63 C58 P4 118.8(5) . . ? C59 C58 P4 122.6(6) . . ? C60 C59 C58 119.6(7) . . ? C60 C59 H59 120.2 . . ? C58 C59 H59 120.2 . . ? C59 C60 C61 121.3(8) . . ? C59 C60 H60 119.4 . . ? C61 C60 H60 119.4 . . ? C60 C61 C62 120.0(8) . . ? C60 C61 H61 120.0 . . ? C62 C61 H61 120.0 . . ? C63 C62 C61 118.8(7) . . ? C63 C62 H62 120.6 . . ? C61 C62 H62 120.6 . . ? C62 C63 C58 121.8(7) . . ? C62 C63 H63 119.1 . . ? C58 C63 H63 119.1 . . ? P3 C64 H64A 109.5 . . ? P3 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? P3 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? P3 C65 H65A 109.5 . . ? P3 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? P3 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? P3 C66 H66A 109.5 . . ? P3 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? P3 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C102 C103 C98 119.9(7) . . ? C102 C103 H103 120.1 . . ? C98 C103 H103 120.1 . . ? B4 Rh8 B3 47.0(3) . . ? B4 Rh8 P5 100.7(2) . . ? B3 Rh8 P5 83.2(2) . . ? B4 Rh8 P6 161.3(2) . . ? B3 Rh8 P6 142.2(2) . . ? P5 Rh8 P6 97.14(7) . . ? B4 Rh8 B9 46.5(3) . . ? B3 Rh8 B9 82.8(3) . . ? P5 Rh8 B9 142.6(2) . . ? P6 Rh8 B9 114.8(2) . . ? B4 Rh8 S7 87.1(2) . . ? B3 Rh8 S7 51.59(19) . . ? P5 Rh8 S7 106.76(7) . . ? P6 Rh8 S7 93.17(6) . . ? B9 Rh8 S7 91.01(19) . . ? C104 P5 C106 105.7(4) . . ? C104 P5 C105 102.8(4) . . ? C106 P5 C105 101.8(3) . . ? C104 P5 Rh8 117.7(2) . . ? C106 P5 Rh8 112.3(3) . . ? C105 P5 Rh8 114.9(3) . . ? C86 P6 C92 103.8(3) . . ? C86 P6 C98 103.6(3) . . ? C92 P6 C98 103.7(3) . . ? C86 P6 Rh8 117.7(2) . . ? C92 P6 Rh8 119.5(3) . . ? C98 P6 Rh8 106.7(2) . . ? C85 N3 C81 117.6(7) . . ? C85 N3 B9 121.4(6) . . ? C81 N3 B9 120.8(6) . . ? B11 S7 B2 57.8(4) . . ? B11 S7 B3 97.9(4) . . ? B2 S7 B3 55.9(3) . . ? B11 S7 Rh8 106.0(3) . . ? B2 S7 Rh8 108.4(2) . . ? B3 S7 Rh8 60.0(2) . . ? B3 B1 B2 65.8(5) . . ? B3 B1 B5 110.7(6) . . ? B2 B1 B5 110.8(6) . . ? B3 B1 B4 61.3(4) . . ? B2 B1 B4 114.8(6) . . ? B5 B1 B4 60.4(4) . . ? B3 B1 B6 112.1(6) . . ? B2 B1 B6 60.0(5) . . ? B5 B1 B6 60.1(5) . . ? B4 B1 B6 109.8(6) . . ? B3 B1 H1B 118.1 . . ? B2 B1 H1B 117.4 . . ? B5 B1 H1B 121.4 . . ? B4 B1 H1B 119.5 . . ? B6 B1 H1B 121.4 . . ? B1 B2 B6 61.4(5) . . ? B1 B2 B3 57.0(4) . . ? B6 B2 B3 106.3(6) . . ? B1 B2 B11 105.3(6) . . ? B6 B2 B11 57.4(5) . . ? B3 B2 B11 105.8(5) . . ? B1 B2 S7 111.7(5) . . ? B6 B2 S7 110.4(6) . . ? B3 B2 S7 64.2(3) . . ? B11 B2 S7 60.5(4) . . ? B1 B2 H2B 121.9 . . ? B6 B2 H2B 121.9 . . ? B3 B2 H2B 122.9 . . ? B11 B2 H2B 124.7 . . ? S7 B2 H2B 117.4 . . ? B1 B3 B4 60.8(5) . . ? B1 B3 B2 57.2(4) . . ? B4 B3 B2 107.5(6) . . ? B1 B3 S7 108.2(5) . . ? B4 B3 S7 113.7(5) . . ? B2 B3 S7 59.8(3) . . ? B1 B3 Rh8 118.6(5) . . ? B4 B3 Rh8 65.8(4) . . ? B2 B3 Rh8 118.8(5) . . ? S7 B3 Rh8 68.4(2) . . ? B1 B3 H3B 121.4 . . ? B4 B3 H3B 120.1 . . ? B2 B3 H3B 122.0 . . ? S7 B3 H3B 119.1 . . ? Rh8 B3 H3B 110.1 . . ? B5 B4 B1 58.5(4) . . ? B5 B4 B3 106.3(5) . . ? B1 B4 B3 57.9(4) . . ? B5 B4 B9 58.0(4) . . ? B1 B4 B9 108.2(5) . . ? B3 B4 B9 115.7(5) . . ? B5 B4 Rh8 118.2(5) . . ? B1 B4 Rh8 117.5(5) . . ? B3 B4 Rh8 67.3(3) . . ? B9 B4 Rh8 70.2(4) . . ? B5 B4 H4B 123.0 . . ? B1 B4 H4B 122.5 . . ? B3 B4 H4B 120.3 . . ? B9 B4 H4B 118.1 . . ? Rh8 B4 H4B 109.4 . . ? B1 B5 B9 113.9(6) . . ? B1 B5 B10 111.5(6) . . ? B9 B5 B10 65.5(4) . . ? B1 B5 B6 61.3(5) . . ? B9 B5 B6 115.0(6) . . ? B10 B5 B6 60.4(5) . . ? B1 B5 B4 61.1(5) . . ? B9 B5 B4 62.2(4) . . ? B10 B5 B4 113.7(6) . . ? B6 B5 B4 111.3(6) . . ? B1 B5 H5B 119.8 . . ? B9 B5 H5B 116.0 . . ? B10 B5 H5B 118.4 . . ? B6 B5 H5B 119.7 . . ? B4 B5 H5B 119.6 . . ? B11 B6 B2 65.0(5) . . ? B11 B6 B5 108.7(6) . . ? B2 B6 B5 108.4(6) . . ? B11 B6 B10 63.1(5) . . ? B2 B6 B10 116.2(6) . . ? B5 B6 B10 59.6(5) . . ? B11 B6 B1 109.0(6) . . ? B2 B6 B1 58.7(5) . . ? B5 B6 B1 58.6(5) . . ? B10 B6 B1 108.6(6) . . ? B11 B6 H6B 119.1 . . ? B2 B6 H6B 117.9 . . ? B5 B6 H6B 123.3 . . ? B10 B6 H6B 118.3 . . ? B1 B6 H6B 123.5 . . ? N3 B9 B5 111.4(6) . . ? N3 B9 B4 120.0(5) . . ? B5 B9 B4 59.7(5) . . ? N3 B9 B10 117.0(6) . . ? B5 B9 B10 57.7(4) . . ? B4 B9 B10 105.7(5) . . ? N3 B9 Rh8 124.7(4) . . ? B5 B9 Rh8 113.9(5) . . ? B4 B9 Rh8 63.4(3) . . ? B10 B9 Rh8 113.3(5) . . ? B5 B10 B6 60.0(5) . . ? B5 B10 B11 105.2(6) . . ? B6 B10 B11 58.1(5) . . ? B5 B10 B9 56.9(4) . . ? B6 B10 B9 107.6(6) . . ? B11 B10 B9 110.3(6) . . ? B5 B10 H10B 140.6 . . ? B6 B10 H10B 138.4 . . ? B11 B10 H10B 113.4 . . ? B9 B10 H10B 112.9 . . ? B6 B11 B10 58.8(5) . . ? B6 B11 B2 57.6(5) . . ? B10 B11 B2 106.8(6) . . ? B6 B11 S7 111.5(5) . . ? B10 B11 S7 117.9(5) . . ? B2 B11 S7 61.6(4) . . ? B6 B11 H11B 140.3 . . ? B10 B11 H11B 110.3 . . ? B2 B11 H11B 141.8 . . ? S7 B11 H11B 107.0 . . ? N3 C81 C82 122.4(7) . . ? N3 C81 H81 118.8 . . ? C82 C81 H81 118.8 . . ? C81 C82 C83 119.2(8) . . ? C81 C82 H82 120.4 . . ? C83 C82 H82 120.4 . . ? C84 C83 C82 118.0(8) . . ? C84 C83 H83 121.0 . . ? C82 C83 H83 121.0 . . ? C83 C84 C85 120.3(7) . . ? C83 C84 H84 119.8 . . ? C85 C84 H84 119.8 . . ? N3 C85 C84 122.3(7) . . ? N3 C85 H85 118.8 . . ? C84 C85 H85 118.8 . . ? C91 C86 C87 119.1(6) . . ? C91 C86 P6 120.1(5) . . ? C87 C86 P6 120.8(5) . . ? C88 C87 C86 120.0(6) . . ? C88 C87 H87 120.0 . . ? C86 C87 H87 120.0 . . ? C89 C88 C87 120.8(6) . . ? C89 C88 H88 119.6 . . ? C87 C88 H88 119.6 . . ? C88 C89 C90 119.6(7) . . ? C88 C89 H89 120.2 . . ? C90 C89 H89 120.2 . . ? C91 C90 C89 119.7(7) . . ? C91 C90 H90 120.1 . . ? C89 C90 H90 120.1 . . ? C90 C91 C86 120.7(6) . . ? C90 C91 H91 119.6 . . ? C86 C91 H91 119.6 . . ? P5 C106 H10A 109.5 . . ? P5 C106 H10Z 109.5 . . ? H10A C106 H10Z 109.5 . . ? P5 C106 H10C 109.5 . . ? H10A C106 H10C 109.5 . . ? H10Z C106 H10C 109.5 . . ? P5 C105 H10D 109.5 . . ? P5 C105 H10E 109.5 . . ? H10D C105 H10E 109.5 . . ? P5 C105 H10F 109.5 . . ? H10D C105 H10F 109.5 . . ? H10E C105 H10F 109.5 . . ? P5 C104 H10G 109.5 . . ? P5 C104 H10H 109.5 . . ? H10G C104 H10H 109.5 . . ? P5 C104 H10I 109.5 . . ? H10G C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? C93 C92 C97 118.4(7) . . ? C93 C92 P6 123.2(6) . . ? C97 C92 P6 118.4(5) . . ? C92 C93 C94 120.9(8) . . ? C92 C93 H93 119.6 . . ? C94 C93 H93 119.6 . . ? C95 C94 C93 120.3(8) . . ? C95 C94 H94 119.9 . . ? C93 C94 H94 119.9 . . ? C94 C95 C96 120.5(8) . . ? C94 C95 H95 119.8 . . ? C96 C95 H95 119.8 . . ? C95 C96 C97 120.3(9) . . ? C95 C96 H96 119.8 . . ? C97 C96 H96 119.8 . . ? C96 C97 C92 119.7(8) . . ? C96 C97 H97 120.2 . . ? C92 C97 H97 120.2 . . ? C99 C98 C103 118.6(6) . . ? C99 C98 P6 124.4(6) . . ? C103 C98 P6 116.8(5) . . ? C100 C99 C98 120.3(8) . . ? C100 C99 H99 119.8 . . ? C98 C99 H99 119.8 . . ? C101 C100 C99 120.5(7) . . ? C101 C100 H100 119.7 . . ? C99 C100 H100 119.7 . . ? C100 C101 C102 120.0(7) . . ? C100 C101 H101 120.0 . . ? C102 C101 H101 120.0 . . ? C103 C102 C101 120.6(8) . . ? C103 C102 H102 119.7 . . ? C101 C102 H102 119.7 . . ? F5 C201 F6 109.4(9) . . ? F5 C201 F4 106.4(7) . . ? F6 C201 F4 108.0(8) . . ? F5 C201 S5 111.1(7) . . ? F6 C201 S5 111.5(6) . . ? F4 C201 S5 110.3(7) . . ? Cl7 C206 Cl8 112.6(6) . . ? Cl7 C206 H200 109.1 . . ? Cl8 C206 H200 109.1 . . ? Cl7 C206 H201 109.1 . . ? Cl8 C206 H201 109.1 . . ? H200 C206 H201 107.8 . . ? Cl6 C205 Cl5 110.7(5) . . ? Cl6 C205 H202 109.5 . . ? Cl5 C205 H202 109.5 . . ? Cl6 C205 H203 109.5 . . ? Cl5 C205 H203 109.5 . . ? H202 C205 H203 108.1 . . ? Cl1 C202 Cl2 111.4(6) . . ? Cl1 C202 H204 109.3 . . ? Cl2 C202 H204 109.3 . . ? Cl1 C202 H205 109.3 . . ? Cl2 C202 H205 109.3 . . ? H204 C202 H205 108.0 . . ? Cl3 C203 Cl4 113.0(6) . . ? Cl3 C203 H206 109.0 . . ? Cl4 C203 H206 109.0 . . ? Cl3 C203 H207 109.0 . . ? Cl4 C203 H207 109.0 . . ? H206 C203 H207 107.8 . . ? Cl10 C204 Cl9 115.4(6) . . ? Cl10 C204 H208 108.4 . . ? Cl9 C204 H208 108.4 . . ? Cl10 C204 H209 108.4 . . ? Cl9 C204 H209 108.4 . . ? H208 C204 H209 107.5 . . ? C51 C50 C49 120.6(7) . . ? C51 C50 H50 119.7 . . ? C49 C50 H50 119.7 . . ? O6 S5 O5 114.9(3) . . ? O6 S5 O4 114.5(3) . . ? O5 S5 O4 115.0(3) . . ? O6 S5 C201 102.1(4) . . ? O5 S5 C201 104.4(4) . . ? O4 S5 C201 103.8(4) . . ? F3 C200 F2 106.9(7) . . ? F3 C200 F1 106.3(7) . . ? F2 C200 F1 105.9(8) . . ? F3 C200 S4 112.4(6) . . ? F2 C200 S4 112.1(6) . . ? F1 C200 S4 112.7(6) . . ? O2 S4 O1 114.4(4) . . ? O2 S4 O3 116.4(4) . . ? O1 S4 O3 112.9(4) . . ? O2 S4 C200 104.0(4) . . ? O1 S4 C200 103.7(4) . . ? O3 S4 C200 103.5(4) . . ? F8A C99A F9A 105.1(13) . . ? F8A C99A F7A 105.2(13) . . ? F9A C99A F7A 106.1(13) . . ? F8A C99A S20A 112.8(12) . . ? F9A C99A S20A 113.2(11) . . ? F7A C99A S20A 113.7(11) . . ? O8A S20A O9A 117.2(9) . . ? O8A S20A O7A 112.8(9) . . ? O9A S20A O7A 113.7(9) . . ? O8A S20A C99A 104.3(8) . . ? O9A S20A C99A 105.1(8) . . ? O7A S20A C99A 101.7(8) . . ? F9B C99B F8B 107.8(11) . . ? F9B C99B F7B 106.0(11) . . ? F8B C99B F7B 103.2(11) . . ? F9B C99B S20B 114.1(10) . . ? F8B C99B S20B 112.8(10) . . ? F7B C99B S20B 112.2(9) . . ? O8B S20B O9B 116.9(7) . . ? O8B S20B O7B 115.1(7) . . ? O9B S20B O7B 113.7(7) . . ? O8B S20B C99B 103.6(6) . . ? O9B S20B C99B 103.7(6) . . ? O7B S20B C99B 101.1(7) . . ? _diffrn_measured_fraction_theta_max 0.842 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.966 _refine_diff_density_max 2.654 _refine_diff_density_min -1.360 _refine_diff_density_rms 0.134 _database_code_depnum_ccdc_archive 'CCDC 907304' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_compound_20b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H38 B9 N P2 Rh S, C F3 O3 S, 0.5(C6 H14), C3 H6 O' _chemical_formula_sum 'C33 H51 B9 F3 N O4 P2 Rh S2' _chemical_formula_weight 909.01 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' B B 0.0013 0.0007 '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' P P 0.1023 0.0942 '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' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2YC' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 30.936(5) _cell_length_b 17.832(3) _cell_length_c 15.995(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.754(2) _cell_angle_gamma 90.00 _cell_volume 8449(2) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 30840 _cell_measurement_theta_min 4.715 _cell_measurement_theta_max 46.075 _exptl_crystal_description Prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.169 _exptl_crystal_size_min 0.005 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.429 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3736 _exptl_absorpt_coefficient_mu 0.630 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8101 _exptl_absorpt_correction_T_max 0.9320 _exptl_absorpt_process_details ; Multi-scan correction included in APEX2 package (Bruker AXS, 2008) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX system' _diffrn_measurement_method '\w rotations with narrow frames' _diffrn_detector_area_resol_mean 8.26 _diffrn_standards_decay_% 'no decay' _diffrn_reflns_number 30187 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_sigmaI/netI 0.0327 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 23.32 _reflns_number_total 6100 _reflns_number_gt 4967 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v. 2009.7 (Bruker AXS, 2008)' _computing_cell_refinement 'APEX2 v. 2009.7 (Bruker AXS, 2008)' _computing_data_reduction 'APEX2 v. 2009.7 (Bruker AXS, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP _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. The structure was solved by Patterson method and anisotropic refinement of all non hydrogen atoms was applied. Hydrogen atoms were included in all cases in calculated positions and refined with a riding model. Residual electron density peaks are observed around the metal atom and they have no chemical sense. ; _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^)+(0.0404P)^2^+31.4618P] 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 6100 _refine_ls_number_parameters 497 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0517 _refine_ls_R_factor_gt 0.0371 _refine_ls_wR_factor_ref 0.0969 _refine_ls_wR_factor_gt 0.0884 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.905 _refine_ls_shift/su_mean 0.008 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.14612(11) 0.12584(18) 1.3594(2) 0.0314(8) Uiso 1 1 d . . . P1 P 0.16582(3) 0.18118(6) 1.09197(6) 0.0243(2) Uani 1 1 d . . . P2 P 0.05572(4) 0.22105(6) 1.09220(7) 0.0297(3) Uani 1 1 d . . . S2 S 0.08078(4) 0.03914(6) 1.02851(7) 0.0344(3) Uani 1 1 d . . . Rh1 Rh 0.108848(10) 0.127127(17) 1.142863(19) 0.02367(11) Uani 1 1 d . . . C19 C 0.07614(14) 0.3162(2) 1.0947(3) 0.0349(10) Uani 1 1 d . . . H19A H 0.0504 0.3506 1.0759 0.052 Uiso 1 1 calc R . . H19B H 0.0951 0.3208 1.0554 0.052 Uiso 1 1 calc R . . H19C H 0.0939 0.3289 1.1543 0.052 Uiso 1 1 calc R . . C20 C 0.01652(15) 0.2281(3) 1.1566(3) 0.0419(11) Uani 1 1 d . . . H20A H -0.0056 0.2676 1.1325 0.063 Uiso 1 1 calc R . . H20B H 0.0330 0.2403 1.2171 0.063 Uiso 1 1 calc R . . H20C H 0.0008 0.1801 1.1550 0.063 Uiso 1 1 calc R . . C21 C 0.01949(14) 0.2099(3) 0.9814(3) 0.0395(11) Uani 1 1 d . . . H21A H 0.0082 0.1583 0.9728 0.059 Uiso 1 1 calc R . . H21B H 0.0367 0.2209 0.9401 0.059 Uiso 1 1 calc R . . H21C H -0.0061 0.2446 0.9713 0.059 Uiso 1 1 calc R . . C30 C 0.0930(2) 0.4324(3) 0.3229(4) 0.0700(18) Uani 1 1 d . . . C31 C 0.17917(17) 0.4310(3) 0.6259(3) 0.0477(13) Uani 1 1 d . . . C32 C 0.1599(2) 0.5066(3) 0.5941(3) 0.0677(17) Uani 1 1 d . . . H32B H 0.1442 0.5269 0.6343 0.102 Uiso 1 1 calc R . . 32C H 0.1386 0.5015 0.5357 0.102 Uiso 1 1 calc R . . H32A H 0.1844 0.5406 0.5916 0.102 Uiso 1 1 calc R . . C33 C 0.1476(2) 0.3754(4) 0.6448(4) 0.0719(18) Uani 1 1 d . . . H33A H 0.1235 0.3645 0.5912 0.108 Uiso 1 1 calc R . . H33B H 0.1344 0.3959 0.6888 0.108 Uiso 1 1 calc R . . H33C H 0.1640 0.3292 0.6671 0.108 Uiso 1 1 calc R . . C34 C -0.0009(8) 0.5129(8) 0.4582(9) 0.238(9) Uani 1 1 d . . . H34A H -0.0172 0.4715 0.4209 0.285 Uiso 1 1 calc R . . H34B H 0.0308 0.5073 0.4578 0.285 Uiso 1 1 calc R . . C35 C -0.0157(5) 0.5787(8) 0.4010(13) 0.214(8) Uani 1 1 d . . . H35A H -0.0144 0.6204 0.4425 0.257 Uiso 1 1 calc R . . H35B H -0.0483 0.5694 0.3735 0.257 Uiso 1 1 calc R . . C36 C 0.0005(8) 0.6160(15) 0.3253(17) 0.42(2) Uani 1 1 d . . . H36A H -0.0097 0.5854 0.2723 0.634 Uiso 1 1 calc R . . H36B H 0.0336 0.6191 0.3433 0.634 Uiso 1 1 calc R . . H36C H -0.0123 0.6665 0.3135 0.634 Uiso 1 1 calc R . . S1 S 0.10943(4) 0.34999(7) 0.38320(8) 0.0444(3) Uani 1 1 d . . . O1 O 0.15489(11) 0.3678(2) 0.4339(2) 0.0515(9) Uani 1 1 d . . . O2 O 0.07724(12) 0.3431(2) 0.4340(2) 0.0542(9) Uani 1 1 d . . . O3 O 0.10532(11) 0.29571(18) 0.31593(19) 0.0469(8) Uani 1 1 d . . . O4 O 0.21851(11) 0.4167(2) 0.6361(2) 0.0586(10) Uani 1 1 d . . . F1 F 0.09232(15) 0.49389(18) 0.3725(2) 0.0931(12) Uani 1 1 d . . . F2 F 0.11877(12) 0.45044(19) 0.2723(2) 0.0798(10) Uani 1 1 d . . . F3 F 0.04959(12) 0.42879(18) 0.2679(2) 0.0763(9) Uani 1 1 d . . . C1 C 0.20601(13) 0.1123(2) 1.0737(2) 0.0239(9) Uani 1 1 d . . . C2 C 0.20489(14) 0.0865(2) 0.9910(3) 0.0301(9) Uani 1 1 d . . . H2 H 0.1833 0.1061 0.9409 0.036 Uiso 1 1 calc R . . C3 C 0.23523(15) 0.0325(2) 0.9817(3) 0.0355(10) Uani 1 1 d . . . H3A H 0.2344 0.0153 0.9250 0.043 Uiso 1 1 calc R . . C4 C 0.26664(14) 0.0034(2) 1.0535(3) 0.0349(10) Uani 1 1 d . . . H4 H 0.2872 -0.0341 1.0467 0.042 Uiso 1 1 calc R . . C5 C 0.26811(14) 0.0292(2) 1.1359(3) 0.0308(10) Uani 1 1 d . . . H5 H 0.2899 0.0095 1.1857 0.037 Uiso 1 1 calc R . . C6 C 0.23807(13) 0.0835(2) 1.1463(3) 0.0282(9) Uani 1 1 d . . . H6 H 0.2394 0.1011 1.2031 0.034 Uiso 1 1 calc R . . C7 C 0.14608(13) 0.2296(2) 0.9860(2) 0.0263(9) Uani 1 1 d . . . C8 C 0.16078(14) 0.3007(2) 0.9721(3) 0.0342(10) Uani 1 1 d . . . H8 H 0.1823 0.3261 1.0178 0.041 Uiso 1 1 calc R . . C9 C 0.14374(17) 0.3346(3) 0.8908(3) 0.0483(13) Uani 1 1 d . . . H9 H 0.1533 0.3837 0.8814 0.058 Uiso 1 1 calc R . . C10 C 0.11558(14) 0.1930(2) 0.9178(3) 0.0320(10) Uani 1 1 d . . . H10 H 0.1056 0.1441 0.9267 0.038 Uiso 1 1 calc R . . C11 C 0.09928(16) 0.2266(3) 0.8365(3) 0.0418(11) Uani 1 1 d . . . H11 H 0.0786 0.2006 0.7900 0.050 Uiso 1 1 calc R . . C12 C 0.11318(16) 0.2973(3) 0.8240(3) 0.0493(13) Uani 1 1 d . . . H12 H 0.1017 0.3209 0.7688 0.059 Uiso 1 1 calc R . . C13 C 0.20306(13) 0.2488(2) 1.1639(2) 0.0259(9) Uani 1 1 d . . . C14 C 0.24444(14) 0.2664(2) 1.1499(3) 0.0316(10) Uani 1 1 d . . . H14 H 0.2534 0.2416 1.1050 0.038 Uiso 1 1 calc R . . C15 C 0.27246(14) 0.3195(2) 1.2007(3) 0.0333(10) Uani 1 1 d . . . H15 H 0.3004 0.3314 1.1904 0.040 Uiso 1 1 calc R . . C16 C 0.25981(14) 0.3554(2) 1.2666(3) 0.0334(10) Uani 1 1 d . . . H16 H 0.2789 0.3924 1.3012 0.040 Uiso 1 1 calc R . . C17 C 0.21956(14) 0.3374(2) 1.2823(3) 0.0311(10) Uani 1 1 d . . . H17 H 0.2112 0.3614 1.3283 0.037 Uiso 1 1 calc R . . C18 C 0.19119(13) 0.2843(2) 1.2309(2) 0.0267(9) Uani 1 1 d . . . H18 H 0.1634 0.2722 1.2419 0.032 Uiso 1 1 calc R . . C22 C 0.12107(17) 0.1463(3) 1.4116(3) 0.0449(12) Uani 1 1 d . . . H22 H 0.0895 0.1365 1.3940 0.054 Uiso 1 1 calc R . . C23 C 0.14055(19) 0.1812(3) 1.4903(3) 0.0521(13) Uani 1 1 d . . . H23 H 0.1224 0.1955 1.5265 0.063 Uiso 1 1 calc R . . C24 C 0.18606(18) 0.1953(3) 1.5164(3) 0.0486(13) Uani 1 1 d . . . H24 H 0.1997 0.2201 1.5701 0.058 Uiso 1 1 calc R . . C25 C 0.21142(17) 0.1727(3) 1.4635(3) 0.0443(12) Uani 1 1 d . . . H25 H 0.2431 0.1806 1.4810 0.053 Uiso 1 1 calc R . . C26 C 0.19089(15) 0.1389(2) 1.3852(3) 0.0364(10) Uani 1 1 d . . . H26 H 0.2086 0.1242 1.3484 0.044 Uiso 1 1 calc R . . B3 B 0.12473(16) 0.0862(3) 1.2711(3) 0.0296(11) Uani 1 1 d . . . B4 B 0.04516(16) 0.0374(3) 1.1111(3) 0.0346(12) Uani 1 1 d . . . H4B H 0.0091 0.0533 1.0799 0.042 Uiso 1 1 calc R . . B5 B 0.13154(17) -0.0080(3) 1.1097(3) 0.0342(12) Uani 1 1 d . . . H5B H 0.1583 -0.0248 1.0788 0.041 Uiso 1 1 calc R . . B6 B 0.15167(16) 0.0219(3) 1.2244(3) 0.0291(11) Uani 1 1 d . . . H6B H 0.1894 0.0208 1.2497 0.035 Uiso 1 1 calc R . . B7 B 0.06832(16) 0.0634(3) 1.2268(3) 0.0315(11) Uani 1 1 d . . . H7B H 0.0437 0.0926 1.2550 0.038 Uiso 1 1 calc R . . B8 B 0.07441(17) -0.0525(3) 1.0948(3) 0.0363(12) Uani 1 1 d . . . H8B H 0.0597 -0.1035 1.0560 0.044 Uiso 1 1 calc R . . B9 B 0.10928(16) -0.0064(3) 1.2771(3) 0.0328(11) Uani 1 1 d . . . H9B H 0.1146 -0.0325 1.3430 0.039 Uiso 1 1 calc R . . B10 B 0.06130(16) -0.0325(3) 1.1914(3) 0.0354(12) Uani 1 1 d . . . H10B H 0.0346 -0.0683 1.2061 0.042 Uiso 1 1 calc R . . B11 B 0.11816(16) -0.0609(3) 1.1912(3) 0.0328(11) Uani 1 1 d . . . H11B H 0.1337 -0.1178 1.2067 0.039 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0260(6) 0.0276(6) 0.0219(5) -0.0009(4) 0.0111(4) -0.0038(4) P2 0.0258(6) 0.0330(6) 0.0321(6) 0.0068(5) 0.0116(5) 0.0009(5) S2 0.0412(6) 0.0299(6) 0.0297(6) 0.0020(5) 0.0063(5) -0.0085(5) Rh1 0.02092(18) 0.02855(19) 0.02276(18) 0.00302(14) 0.00826(13) -0.00274(14) C19 0.034(2) 0.034(2) 0.040(3) 0.003(2) 0.016(2) 0.0002(19) C20 0.031(2) 0.046(3) 0.056(3) 0.013(2) 0.025(2) 0.007(2) C21 0.032(2) 0.042(3) 0.041(3) 0.010(2) 0.004(2) -0.001(2) C30 0.100(5) 0.066(4) 0.054(3) -0.027(3) 0.038(4) -0.045(4) C31 0.047(3) 0.077(4) 0.024(2) -0.003(2) 0.018(2) 0.000(3) C32 0.081(4) 0.081(4) 0.050(3) 0.005(3) 0.032(3) 0.022(3) C33 0.069(4) 0.106(5) 0.049(3) 0.011(3) 0.030(3) -0.015(4) C34 0.42(2) 0.108(10) 0.24(2) -0.069(14) 0.17(2) -0.002(13) C35 0.136(11) 0.127(10) 0.36(3) -0.102(13) 0.048(13) -0.019(9) C36 0.24(2) 0.51(4) 0.57(6) -0.22(4) 0.20(3) -0.11(3) S1 0.0467(7) 0.0501(7) 0.0402(7) -0.0066(6) 0.0183(6) -0.0089(6) O1 0.0413(19) 0.071(2) 0.0415(18) -0.0002(17) 0.0102(15) -0.0209(17) O2 0.060(2) 0.066(2) 0.0458(19) -0.0087(17) 0.0297(18) -0.0208(18) O3 0.054(2) 0.057(2) 0.0342(17) -0.0107(15) 0.0197(16) -0.0031(16) O4 0.040(2) 0.099(3) 0.0365(19) 0.0136(19) 0.0113(16) 0.005(2) F1 0.139(3) 0.048(2) 0.078(2) -0.0090(18) 0.009(2) -0.006(2) F2 0.096(3) 0.078(2) 0.069(2) 0.0190(18) 0.030(2) -0.022(2) F3 0.073(2) 0.067(2) 0.075(2) -0.0025(18) -0.0005(19) 0.0041(18) C1 0.027(2) 0.024(2) 0.024(2) 0.0002(17) 0.0135(18) -0.0062(17) C2 0.031(2) 0.032(2) 0.029(2) -0.0002(19) 0.0107(19) -0.0035(19) C3 0.044(3) 0.037(3) 0.031(2) -0.005(2) 0.020(2) -0.002(2) C4 0.036(3) 0.031(2) 0.043(3) -0.001(2) 0.019(2) 0.002(2) C5 0.028(2) 0.032(2) 0.034(2) 0.0063(19) 0.0120(19) 0.0005(19) C6 0.028(2) 0.033(2) 0.027(2) -0.0011(18) 0.0123(19) -0.0075(18) C7 0.029(2) 0.029(2) 0.025(2) 0.0013(18) 0.0146(18) 0.0005(18) C8 0.035(2) 0.038(3) 0.034(2) 0.003(2) 0.018(2) -0.004(2) C9 0.052(3) 0.042(3) 0.056(3) 0.022(3) 0.024(3) -0.002(2) C10 0.038(2) 0.033(2) 0.029(2) 0.0012(19) 0.015(2) -0.0002(19) C11 0.048(3) 0.055(3) 0.025(2) 0.006(2) 0.014(2) -0.001(2) C12 0.046(3) 0.067(4) 0.036(3) 0.021(3) 0.015(2) 0.003(3) C13 0.026(2) 0.028(2) 0.024(2) 0.0002(17) 0.0082(18) -0.0052(17) C14 0.034(2) 0.037(2) 0.028(2) -0.0032(19) 0.0164(19) -0.006(2) C15 0.030(2) 0.038(2) 0.033(2) 0.002(2) 0.012(2) -0.009(2) C16 0.036(2) 0.034(2) 0.027(2) -0.0003(19) 0.0038(19) -0.0078(19) C17 0.038(3) 0.032(2) 0.025(2) -0.0041(18) 0.0123(19) -0.0027(19) C18 0.026(2) 0.030(2) 0.027(2) 0.0010(18) 0.0108(18) -0.0017(18) C22 0.043(3) 0.064(3) 0.033(3) 0.008(2) 0.019(2) 0.007(2) C23 0.072(4) 0.062(3) 0.028(3) 0.004(2) 0.023(3) 0.006(3) C24 0.065(4) 0.048(3) 0.029(2) 0.004(2) 0.009(2) -0.001(3) C25 0.049(3) 0.043(3) 0.036(3) 0.001(2) 0.004(2) -0.004(2) C26 0.042(3) 0.037(3) 0.030(2) 0.004(2) 0.010(2) -0.001(2) B3 0.027(3) 0.038(3) 0.026(2) 0.011(2) 0.010(2) 0.001(2) B4 0.026(3) 0.035(3) 0.040(3) 0.007(2) 0.006(2) -0.005(2) B5 0.033(3) 0.035(3) 0.035(3) -0.001(2) 0.010(2) -0.009(2) B6 0.026(3) 0.030(3) 0.031(3) 0.007(2) 0.009(2) -0.001(2) B7 0.028(3) 0.035(3) 0.034(3) 0.009(2) 0.013(2) -0.001(2) B8 0.031(3) 0.031(3) 0.047(3) 0.008(2) 0.012(2) -0.009(2) B9 0.030(3) 0.035(3) 0.035(3) 0.015(2) 0.012(2) 0.002(2) B10 0.028(3) 0.035(3) 0.044(3) 0.013(2) 0.013(2) -0.002(2) B11 0.026(3) 0.036(3) 0.038(3) 0.010(2) 0.012(2) -0.003(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 N1 C22 1.342(5) . ? N1 C26 1.346(5) . ? N1 B3 1.548(6) . ? P1 C13 1.828(4) . ? P1 C1 1.831(4) . ? P1 C7 1.842(4) . ? P1 Rh1 2.3505(10) . ? P2 C20 1.807(4) . ? P2 C19 1.807(4) . ? P2 C21 1.814(4) . ? P2 Rh1 2.3228(11) . ? S2 B5 1.919(5) . ? S2 B4 1.950(5) . ? S2 B8 1.988(5) . ? S2 Rh1 2.3761(11) . ? Rh1 B3 2.098(4) . ? Rh1 B7 2.374(4) . ? Rh1 B6 2.445(5) . ? Rh1 B4 2.475(5) . ? Rh1 B5 2.607(5) . ? C30 F2 1.331(6) . ? C30 F1 1.357(6) . ? C30 F3 1.378(7) . ? C30 S1 1.751(7) . ? C31 O4 1.208(6) . ? C31 C33 1.482(7) . ? C31 C32 1.502(7) . ? C34 C34 1.40(2) 5_566 ? C34 C35 1.48(2) . ? C35 C36 1.59(3) . ? S1 O3 1.425(3) . ? S1 O1 1.442(3) . ? S1 O2 1.460(3) . ? C1 C2 1.390(5) . ? C1 C6 1.390(5) . ? C2 C3 1.383(6) . ? C3 C4 1.374(6) . ? C4 C5 1.384(6) . ? C5 C6 1.386(6) . ? C7 C10 1.383(6) . ? C7 C8 1.386(6) . ? C8 C9 1.393(6) . ? C9 C12 1.376(7) . ? C10 C11 1.388(6) . ? C11 C12 1.365(7) . ? C13 C18 1.382(5) . ? C13 C14 1.397(5) . ? C14 C15 1.379(6) . ? C15 C16 1.383(6) . ? C16 C17 1.377(6) . ? C17 C18 1.389(6) . ? C22 C23 1.378(7) . ? C23 C24 1.371(7) . ? C24 C25 1.370(7) . ? C25 C26 1.370(6) . ? B3 B6 1.711(7) . ? B3 B9 1.729(7) . ? B3 B7 1.732(7) . ? B4 B10 1.755(7) . ? B4 B7 1.840(7) . ? B4 B8 1.895(7) . ? B5 B11 1.753(6) . ? B5 B6 1.838(7) . ? B5 B8 1.889(7) . ? B6 B11 1.795(7) . ? B6 B9 1.823(6) . ? B7 B9 1.793(7) . ? B7 B10 1.794(7) . ? B8 B11 1.740(7) . ? B8 B10 1.744(7) . ? B9 B10 1.767(7) . ? B9 B11 1.768(7) . ? B10 B11 1.831(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C22 N1 C26 119.3(4) . . ? C22 N1 B3 121.3(4) . . ? C26 N1 B3 119.3(3) . . ? C13 P1 C1 102.11(18) . . ? C13 P1 C7 104.55(18) . . ? C1 P1 C7 103.16(17) . . ? C13 P1 Rh1 116.88(12) . . ? C1 P1 Rh1 113.06(12) . . ? C7 P1 Rh1 115.34(13) . . ? C20 P2 C19 102.1(2) . . ? C20 P2 C21 103.7(2) . . ? C19 P2 C21 103.8(2) . . ? C20 P2 Rh1 112.02(15) . . ? C19 P2 Rh1 117.49(15) . . ? C21 P2 Rh1 115.96(16) . . ? B5 S2 B4 92.7(2) . . ? B5 S2 B8 57.8(2) . . ? B4 S2 B8 57.5(2) . . ? B5 S2 Rh1 73.88(15) . . ? B4 S2 Rh1 68.99(15) . . ? B8 S2 Rh1 101.70(16) . . ? B3 Rh1 P2 122.33(13) . . ? B3 Rh1 P1 119.58(13) . . ? P2 Rh1 P1 96.28(4) . . ? B3 Rh1 B7 45.05(17) . . ? P2 Rh1 B7 96.11(12) . . ? P1 Rh1 B7 164.38(12) . . ? B3 Rh1 S2 116.97(14) . . ? P2 Rh1 S2 98.21(4) . . ? P1 Rh1 S2 98.53(4) . . ? B7 Rh1 S2 89.07(12) . . ? B3 Rh1 B6 43.41(17) . . ? P2 Rh1 B6 163.62(11) . . ? P1 Rh1 B6 98.87(11) . . ? B7 Rh1 B6 67.95(16) . . ? S2 Rh1 B6 85.72(12) . . ? B3 Rh1 B4 85.62(18) . . ? P2 Rh1 B4 87.33(12) . . ? P1 Rh1 B4 145.72(12) . . ? B7 Rh1 B4 44.54(16) . . ? S2 Rh1 B4 47.35(12) . . ? B6 Rh1 B4 83.68(16) . . ? B3 Rh1 B5 82.92(17) . . ? P2 Rh1 B5 143.17(11) . . ? P1 Rh1 B5 92.04(11) . . ? B7 Rh1 B5 83.67(16) . . ? S2 Rh1 B5 45.00(11) . . ? B6 Rh1 B5 42.53(15) . . ? B4 Rh1 B5 66.77(16) . . ? F2 C30 F1 105.8(4) . . ? F2 C30 F3 105.5(5) . . ? F1 C30 F3 103.6(5) . . ? F2 C30 S1 114.1(5) . . ? F1 C30 S1 114.1(4) . . ? F3 C30 S1 112.8(4) . . ? O4 C31 C33 122.0(5) . . ? O4 C31 C32 121.4(5) . . ? C33 C31 C32 116.6(5) . . ? C34 C34 C35 140.6(19) 5_566 . ? C34 C35 C36 134.2(17) . . ? O3 S1 O1 115.7(2) . . ? O3 S1 O2 115.8(2) . . ? O1 S1 O2 114.6(2) . . ? O3 S1 C30 101.9(2) . . ? O1 S1 C30 102.0(2) . . ? O2 S1 C30 103.9(3) . . ? C2 C1 C6 119.3(4) . . ? C2 C1 P1 122.8(3) . . ? C6 C1 P1 117.9(3) . . ? C3 C2 C1 120.1(4) . . ? C4 C3 C2 120.7(4) . . ? C3 C4 C5 119.4(4) . . ? C4 C5 C6 120.5(4) . . ? C5 C6 C1 119.9(4) . . ? C10 C7 C8 119.0(4) . . ? C10 C7 P1 118.4(3) . . ? C8 C7 P1 122.6(3) . . ? C7 C8 C9 119.6(4) . . ? C12 C9 C8 120.4(4) . . ? C7 C10 C11 121.2(4) . . ? C12 C11 C10 119.4(4) . . ? C11 C12 C9 120.5(4) . . ? C18 C13 C14 118.8(4) . . ? C18 C13 P1 122.0(3) . . ? C14 C13 P1 119.2(3) . . ? C15 C14 C13 120.6(4) . . ? C14 C15 C16 119.9(4) . . ? C17 C16 C15 120.0(4) . . ? C16 C17 C18 120.1(4) . . ? C13 C18 C17 120.5(4) . . ? N1 C22 C23 120.8(5) . . ? C24 C23 C22 120.1(5) . . ? C25 C24 C23 118.6(5) . . ? C26 C25 C24 119.8(5) . . ? N1 C26 C25 121.4(4) . . ? N1 B3 B6 124.8(4) . . ? N1 B3 B9 116.0(3) . . ? B6 B3 B9 64.0(3) . . ? N1 B3 B7 126.6(3) . . ? B6 B3 B7 103.0(4) . . ? B9 B3 B7 62.4(3) . . ? N1 B3 Rh1 130.7(3) . . ? B6 B3 Rh1 79.2(2) . . ? B9 B3 Rh1 113.3(3) . . ? B7 B3 Rh1 75.9(2) . . ? B10 B4 B7 59.8(3) . . ? B10 B4 B8 56.9(3) . . ? B7 B4 B8 106.8(3) . . ? B10 B4 S2 114.2(3) . . ? B7 B4 S2 123.0(3) . . ? B8 B4 S2 62.3(2) . . ? B10 B4 Rh1 105.5(3) . . ? B7 B4 Rh1 64.8(2) . . ? B8 B4 Rh1 101.1(3) . . ? S2 B4 Rh1 63.67(14) . . ? B11 B5 B6 59.9(3) . . ? B11 B5 B8 56.9(3) . . ? B6 B5 B8 106.5(3) . . ? B11 B5 S2 114.6(3) . . ? B6 B5 S2 121.6(3) . . ? B8 B5 S2 63.0(2) . . ? B11 B5 Rh1 102.2(3) . . ? B6 B5 Rh1 64.0(2) . . ? B8 B5 Rh1 96.7(3) . . ? S2 B5 Rh1 61.12(14) . . ? B3 B6 B11 111.6(3) . . ? B3 B6 B9 58.5(3) . . ? B11 B6 B9 58.5(3) . . ? B3 B6 B5 124.3(4) . . ? B11 B6 B5 57.7(3) . . ? B9 B6 B5 107.4(3) . . ? B3 B6 Rh1 57.4(2) . . ? B11 B6 Rh1 107.2(3) . . ? B9 B6 Rh1 96.2(2) . . ? B5 B6 Rh1 73.4(2) . . ? B3 B7 B9 58.7(3) . . ? B3 B7 B10 111.6(3) . . ? B9 B7 B10 59.0(3) . . ? B3 B7 B4 121.7(3) . . ? B9 B7 B4 107.2(3) . . ? B10 B7 B4 57.7(3) . . ? B3 B7 Rh1 59.01(19) . . ? B9 B7 Rh1 99.5(2) . . ? B10 B7 Rh1 108.3(3) . . ? B4 B7 Rh1 70.6(2) . . ? B11 B8 B10 63.4(3) . . ? B11 B8 B5 57.6(3) . . ? B10 B8 B5 104.5(3) . . ? B11 B8 B4 103.3(4) . . ? B10 B8 B4 57.5(3) . . ? B5 B8 B4 95.4(3) . . ? B11 B8 S2 111.8(3) . . ? B10 B8 S2 112.9(3) . . ? B5 B8 S2 59.3(2) . . ? B4 B8 S2 60.2(2) . . ? B3 B9 B10 113.1(3) . . ? B3 B9 B11 112.0(3) . . ? B10 B9 B11 62.4(3) . . ? B3 B9 B7 58.9(3) . . ? B10 B9 B7 60.5(3) . . ? B11 B9 B7 106.3(3) . . ? B3 B9 B6 57.5(3) . . ? B10 B9 B6 105.7(3) . . ? B11 B9 B6 60.0(3) . . ? B7 B9 B6 96.3(3) . . ? B8 B10 B4 65.6(3) . . ? B8 B10 B9 112.5(3) . . ? B4 B10 B9 112.2(3) . . ? B8 B10 B7 115.9(3) . . ? B4 B10 B7 62.4(3) . . ? B9 B10 B7 60.4(3) . . ? B8 B10 B11 58.2(3) . . ? B4 B10 B11 105.4(3) . . ? B9 B10 B11 58.8(3) . . ? B7 B10 B11 103.6(3) . . ? B8 B11 B5 65.5(3) . . ? B8 B11 B9 112.7(4) . . ? B5 B11 B9 113.9(4) . . ? B8 B11 B6 115.3(3) . . ? B5 B11 B6 62.4(3) . . ? B9 B11 B6 61.5(3) . . ? B8 B11 B10 58.4(3) . . ? B5 B11 B10 106.6(3) . . ? B9 B11 B10 58.8(3) . . ? B6 B11 B10 104.2(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 23.32 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.406 _refine_diff_density_min -0.561 _refine_diff_density_rms 0.074 _database_code_depnum_ccdc_archive 'CCDC 937675'