# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- compnd_3_4_5.cif' # "Characterization of the Facile, Two-electron, Reduction of a # Closo Rhodathiadecaborane: Reaction of Arachno-4-SB8H12 # with [RhCl(PPh3)3]" # # by Susana Luaces, Jonathan Bould, Ramon Mac as, Rodrigo Sancho, # Fernando J. Lahoz and Luis A. Oro' # # # Submitted to 'Dalton Transactions' # Manuscript number ........... # ----------------------------------------------------------- # # Person for contact _publ_contact_author_name 'Dr. Fernando J. Lahoz' _publ_contact_author_address ; Dr. Fernando J. Lahoz Instituto de S\'intesis Qu\'imica y Cat\'alisis homog\'enea Departamento de Qu\'imica Inorg\'anica Facultad de Ciencias CSIC - Universidad de Zaragoza 50009 Zaragoza, Spain ; _publ_contact_author_phone '+34 976 761147' _publ_contact_author_fax '+34 976 761187' _publ_contact_author_email lahoz@unizar.es _journal_volume ? _journal_page_first ? _journal_page_last ? _journal_year ? loop_ _publ_author_name J.Bould F.J.Lahoz S.Luaces R.Macias L.A.Oro R.Sancho # ---------------------------------------------------------- # Data for compound_3 (local labelling as fjl126d_ds) data_compound_3 _database_code_depnum_ccdc_archive 'CCDC 891149' #TrackingRef '- compnd_3_4_5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C36 H39 B8 P2 Rh S, C H Cl3' _chemical_formula_sum 'C37 H40 B8 Cl3 P2 Rh S' _chemical_formula_weight 874.43 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' Cl Cl 0.1484 0.1585 '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' _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 11.7795(16) _cell_length_b 12.8988(17) _cell_length_c 14.1309(19) _cell_angle_alpha 83.550(2) _cell_angle_beta 80.869(2) _cell_angle_gamma 71.080(2) _cell_volume 2001.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 21795 _cell_measurement_theta_min 2.149 _cell_measurement_theta_max 29.1565 _exptl_crystal_description Prism _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.171 _exptl_crystal_size_mid 0.067 _exptl_crystal_size_min 0.054 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.451 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 0.788 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8771 _exptl_absorpt_correction_T_max 0.9587 _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 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 21790 _diffrn_reflns_av_R_equivalents 0.0264 _diffrn_reflns_av_sigmaI/netI 0.0393 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 29.55 _reflns_number_total 10073 _reflns_number_gt 8637 _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 SHELXTL-PLUS _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 isotropic and subsequent anisotropic thermal parameters were included in the refinement for all non hydrogen atoms. Hydrogen atoms were included in all cases in observed positions and refined as free isotropic atoms. The hydrogen atom of the chloroform solvent molecule was included in a calculated position, and refined with a riding model. Residual electron density peaks (below 1.0 e/A) were observed inclose proximity of the metal atom 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^)+(0.0406P)^2^+0.6570P] 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 10073 _refine_ls_number_parameters 626 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0401 _refine_ls_R_factor_gt 0.0315 _refine_ls_wR_factor_ref 0.0796 _refine_ls_wR_factor_gt 0.0758 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _iucr_refine_instructions_details ; TITL fjl126d_0m in P-1 CELL 0.71073 11.7795 12.8988 14.1309 83.550 80.869 71.080 ZERR 2.00 0.0016 0.0017 0.0019 0.002 0.002 0.002 LATT 1 SFAC C H B Cl P S Rh UNIT 74 80 16 6 4 2 2 MERG 2 OMIT -3 4 2 L.S. 4 ACTA 55 BOND $H FMAP 2 PLAN 20 SIZE 0.171 0.067 0.054 DFIX 1.660 0.020 RH2 H TEMP -173.00 WGHT 0.040600 0.657000 FVAR 0.14955 RH2 7 0.729716 0.611766 0.733116 11.00000 0.01160 0.00968 = 0.01287 -0.00032 -0.00179 -0.00421 H 2 0.842288 0.578969 0.651404 11.00000 0.06133 P1 5 0.861386 0.687313 0.787076 11.00000 0.01335 0.01044 = 0.01439 -0.00079 -0.00251 -0.00430 P2 5 0.655345 0.753933 0.619765 11.00000 0.01193 0.01164 = 0.01330 -0.00105 -0.00174 -0.00326 S1 6 0.560323 0.624761 0.851254 11.00000 0.02118 0.01707 = 0.02139 -0.00289 0.00474 -0.00772 B3 3 0.706422 0.509523 0.881404 11.00000 0.02731 0.01973 = 0.01966 0.00483 -0.00557 -0.01234 H3B 2 0.736794 0.519377 0.945509 11.00000 0.03125 B4 3 0.562042 0.472836 0.868187 11.00000 0.02222 0.01970 = 0.02132 0.00235 0.00050 -0.01064 H4B 2 0.488763 0.465074 0.918289 11.00000 0.02866 B5 3 0.568927 0.541801 0.740013 11.00000 0.01653 0.01836 = 0.02036 0.00053 -0.00192 -0.00916 H5B 2 0.492500 0.578856 0.704328 11.00000 0.02293 B6 3 0.716550 0.458917 0.683544 11.00000 0.02022 0.01706 = 0.01984 -0.00350 0.00002 -0.00899 H6B 2 0.740024 0.451657 0.604639 11.00000 0.02453 B7 3 0.813245 0.435400 0.784294 11.00000 0.01821 0.01441 = 0.02735 0.00358 -0.00473 -0.00547 H7B 2 0.912586 0.413338 0.789164 11.00000 0.02859 B8 3 0.705942 0.373828 0.863125 11.00000 0.02551 0.01834 = 0.02762 0.00661 -0.00482 -0.01189 H8B 2 0.723336 0.309975 0.923115 11.00000 0.03311 B9 3 0.612115 0.395782 0.766767 11.00000 0.02308 0.01783 = 0.02551 -0.00061 -0.00142 -0.01189 H9B 2 0.551152 0.355165 0.751633 11.00000 0.02091 B10 3 0.763964 0.336741 0.749354 11.00000 0.02404 0.01304 = 0.03352 -0.00093 0.00094 -0.00656 H10B 2 0.816846 0.259678 0.723858 11.00000 0.03350 C1 1 0.823693 0.699429 0.916458 11.00000 0.02150 0.01153 = 0.01439 -0.00079 -0.00322 -0.00807 C2 1 0.705342 0.760789 0.950100 11.00000 0.02174 0.01486 = 0.01717 -0.00068 -0.00473 -0.00635 H2 2 0.649954 0.799135 0.906065 11.00000 0.01268 C3 1 0.666482 0.767280 1.047601 11.00000 0.02731 0.01950 = 0.02263 -0.00497 0.00048 -0.00540 H3 2 0.584757 0.806321 1.069337 11.00000 0.01645 C4 1 0.745201 0.712852 1.113212 11.00000 0.04335 0.02251 = 0.01457 -0.00135 -0.00179 -0.00800 H4 2 0.719012 0.720521 1.181211 11.00000 0.03858 C5 1 0.861847 0.652010 1.081181 11.00000 0.03870 0.02253 = 0.01822 0.00419 -0.01204 -0.00567 H5 2 0.912069 0.616716 1.125897 11.00000 0.03689 C6 1 0.901766 0.644114 0.983328 11.00000 0.02410 0.01559 = 0.02162 0.00116 -0.00667 -0.00481 H6 2 0.978981 0.604666 0.960275 11.00000 0.03043 C7 1 1.022126 0.608527 0.764923 11.00000 0.01325 0.01285 = 0.01770 0.00202 -0.00277 -0.00499 C8 1 1.106601 0.641025 0.804324 11.00000 0.02024 0.01712 = 0.02812 -0.00171 -0.00423 -0.00724 H8 2 1.079947 0.698355 0.844162 11.00000 0.02197 C9 1 1.229450 0.588749 0.783067 11.00000 0.01823 0.02459 = 0.03752 -0.00084 -0.00735 -0.01052 H9 2 1.280558 0.615137 0.807663 11.00000 0.02129 C10 1 1.270273 0.505568 0.719625 11.00000 0.01321 0.02285 = 0.03801 0.00171 0.00048 -0.00470 H10 2 1.352091 0.470147 0.704615 11.00000 0.02893 C11 1 1.188897 0.474363 0.678772 11.00000 0.01807 0.01771 = 0.02468 -0.00189 0.00083 -0.00463 H11 2 1.212378 0.421791 0.639002 11.00000 0.02389 C12 1 1.064966 0.525174 0.701555 11.00000 0.01770 0.01552 = 0.01745 0.00159 -0.00335 -0.00660 H12 2 1.012031 0.501897 0.671776 11.00000 0.00741 C13 1 0.876694 0.822646 0.742088 11.00000 0.01669 0.01326 = 0.01755 0.00120 -0.00623 -0.00658 C14 1 0.828325 0.916183 0.793780 11.00000 0.02762 0.01475 = 0.02016 0.00019 -0.00310 -0.00829 H14 2 0.781663 0.910686 0.853579 11.00000 0.01326 C15 1 0.850594 1.013723 0.757046 11.00000 0.04084 0.01360 = 0.02886 -0.00165 -0.00426 -0.01055 H15 2 0.815670 1.075642 0.795057 11.00000 0.03280 C16 1 0.919891 1.018391 0.669595 11.00000 0.03308 0.01654 = 0.03349 0.00737 -0.00689 -0.01356 H16 2 0.933120 1.077690 0.646465 11.00000 0.03732 C17 1 0.967889 0.926130 0.617386 11.00000 0.02271 0.02176 = 0.02299 0.00628 -0.00162 -0.00873 H17 2 1.015994 0.928089 0.559121 11.00000 0.02552 C18 1 0.947287 0.828268 0.653437 11.00000 0.02018 0.01561 = 0.02158 0.00131 -0.00411 -0.00558 H18 2 0.981018 0.765474 0.620005 11.00000 0.01997 C19 1 0.609683 0.892750 0.662003 11.00000 0.01382 0.01201 = 0.01790 -0.00117 -0.00462 -0.00170 C20 1 0.536068 0.912470 0.749805 11.00000 0.01842 0.01468 = 0.01838 0.00005 -0.00312 -0.00518 H20 2 0.513898 0.851934 0.788050 11.00000 0.02002 C21 1 0.497519 1.016163 0.785514 11.00000 0.02356 0.01745 = 0.02034 -0.00504 0.00125 -0.00413 H21 2 0.445380 1.028026 0.843526 11.00000 0.01959 C22 1 0.534344 1.100542 0.734348 11.00000 0.02775 0.01275 = 0.02812 -0.00472 -0.00303 -0.00349 H22 2 0.504552 1.168789 0.757238 11.00000 0.03099 C23 1 0.608228 1.081567 0.648021 11.00000 0.02803 0.01438 = 0.02642 0.00259 -0.00617 -0.00755 H23 2 0.638746 1.138567 0.612193 11.00000 0.02215 C24 1 0.645562 0.978767 0.611161 11.00000 0.01915 0.01702 = 0.01765 0.00071 -0.00247 -0.00514 H24 2 0.695844 0.966407 0.553878 11.00000 0.02032 C25 1 0.750685 0.760892 0.505259 11.00000 0.01629 0.01563 = 0.01408 -0.00251 -0.00127 -0.00693 C26 1 0.872853 0.700047 0.491707 11.00000 0.01830 0.01593 = 0.01744 -0.00095 -0.00247 -0.00582 H26 2 0.904793 0.655945 0.540569 11.00000 0.01509 C27 1 0.944937 0.710186 0.405358 11.00000 0.01795 0.02270 = 0.02356 -0.00485 0.00208 -0.00653 H27 2 1.028402 0.667498 0.398844 11.00000 0.01787 C28 1 0.894708 0.781802 0.331326 11.00000 0.02550 0.02658 = 0.01966 -0.00119 0.00348 -0.01250 H28 2 0.945065 0.789202 0.273955 11.00000 0.02777 C29 1 0.772537 0.841337 0.343178 11.00000 0.02792 0.02608 = 0.01669 0.00380 -0.00521 -0.00996 H29 2 0.737274 0.887241 0.293918 11.00000 0.02492 C30 1 0.700891 0.831023 0.429174 11.00000 0.01828 0.02004 = 0.01885 0.00147 -0.00343 -0.00498 H30 2 0.618312 0.871807 0.439233 11.00000 0.02664 C31 1 0.517833 0.746979 0.579258 11.00000 0.01502 0.01431 = 0.01601 0.00251 -0.00403 -0.00468 C32 1 0.529411 0.666013 0.516849 11.00000 0.02159 0.01660 = 0.01883 0.00073 -0.00373 -0.00662 H32 2 0.610302 0.620749 0.493330 11.00000 0.01747 C33 1 0.427936 0.649988 0.491365 11.00000 0.02994 0.01980 = 0.02232 0.00257 -0.00880 -0.01301 H33 2 0.435632 0.595006 0.453486 11.00000 0.03139 C34 1 0.313457 0.712722 0.528194 11.00000 0.02359 0.03288 = 0.02818 0.00541 -0.01041 -0.01574 H34 2 0.245479 0.697402 0.508235 11.00000 0.03525 C35 1 0.300946 0.793540 0.589610 11.00000 0.01714 0.03412 = 0.03112 -0.00165 -0.00375 -0.00716 H35 2 0.223938 0.835840 0.614693 11.00000 0.02594 C36 1 0.402558 0.811370 0.614175 11.00000 0.01761 0.02262 = 0.02002 -0.00416 -0.00258 -0.00508 H36 2 0.390247 0.864188 0.651071 11.00000 0.01564 C99 1 0.801092 0.073779 0.038634 11.00000 0.05310 0.03589 = 0.04336 -0.00733 0.00787 -0.02675 AFIX 13 H99 2 0.850914 0.107816 -0.011230 11.00000 0.04293 AFIX 0 CL1 4 0.660216 0.095469 -0.000702 11.00000 0.05010 0.04435 = 0.05089 0.00515 0.00009 -0.02140 CL2 4 0.781416 0.136277 0.146280 11.00000 0.09710 0.07214 = 0.06505 -0.02945 0.00336 -0.04987 CL3 4 0.877680 -0.068109 0.052355 11.00000 0.06074 0.03964 = 0.06762 0.00067 -0.01375 -0.01856 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM fjl126d_0m in P-1 REM R1 = 0.0315 for 8637 Fo > 4sig(Fo) and 0.0401 for all 10073 data REM 626 parameters refined using 1 restraints END WGHT 0.0408 0.6435 REM Highest difference peak 0.792, deepest hole -0.787, 1-sigma level 0.080 Q1 1 0.7645 0.6474 0.6986 11.00000 0.05 0.79 Q2 1 0.8473 0.0833 0.1717 11.00000 0.05 0.67 Q3 1 0.7050 0.5906 0.7945 11.00000 0.05 0.63 Q4 1 0.7759 0.5570 0.7435 11.00000 0.05 0.62 Q5 1 0.6412 0.6397 0.7545 11.00000 0.05 0.58 Q6 1 0.7109 0.7529 0.5553 11.00000 0.05 0.51 Q7 1 0.7451 0.6324 0.7933 11.00000 0.05 0.50 Q8 1 0.7088 0.6016 0.6735 11.00000 0.05 0.48 Q9 1 0.6870 0.1243 0.0468 11.00000 0.05 0.46 Q10 1 0.8829 0.7581 0.7583 11.00000 0.05 0.45 Q11 1 0.8570 0.9588 0.7730 11.00000 0.05 0.44 Q12 1 0.6590 0.6672 0.6927 11.00000 0.05 0.44 Q13 1 0.6277 0.9358 0.6403 11.00000 0.05 0.44 Q14 1 0.4625 0.7780 0.5865 11.00000 0.05 0.43 Q15 1 0.9148 0.8233 0.7010 11.00000 0.05 0.42 Q16 1 0.8260 0.6578 0.7452 11.00000 0.05 0.42 Q17 1 0.6874 0.7000 0.7440 11.00000 0.05 0.42 Q18 1 0.5181 0.7147 0.5413 11.00000 0.05 0.42 Q19 1 0.6258 0.8283 0.6408 11.00000 0.05 0.41 Q20 1 0.5697 0.6574 0.7873 11.00000 0.05 0.41 ; 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 Rh2 Rh 0.729716(13) 0.611766(12) 0.733116(11) 0.01118(5) Uani 1 1 d D . . H H 0.842(2) 0.579(3) 0.6514(19) 0.061(10) Uiso 1 1 d D . . P1 P 0.86139(4) 0.68731(4) 0.78708(4) 0.01251(10) Uani 1 1 d . . . P2 P 0.65534(4) 0.75393(4) 0.61976(4) 0.01236(10) Uani 1 1 d . . . S1 S 0.56032(5) 0.62476(4) 0.85125(4) 0.02018(11) Uani 1 1 d . . . B3 B 0.7064(2) 0.5095(2) 0.88140(18) 0.0212(5) Uani 1 1 d . . . H3B H 0.737(2) 0.519(2) 0.946(2) 0.031(7) Uiso 1 1 d . . . B4 B 0.5620(2) 0.4728(2) 0.86819(18) 0.0208(5) Uani 1 1 d . . . H4B H 0.489(2) 0.465(2) 0.9183(19) 0.029(7) Uiso 1 1 d . . . B5 B 0.5689(2) 0.54180(19) 0.74001(18) 0.0177(5) Uani 1 1 d . . . H5B H 0.493(2) 0.579(2) 0.7043(18) 0.023(6) Uiso 1 1 d . . . B6 B 0.7166(2) 0.45892(19) 0.68354(18) 0.0184(5) Uani 1 1 d . . . H6B H 0.740(2) 0.452(2) 0.6046(18) 0.025(7) Uiso 1 1 d . . . B7 B 0.8132(2) 0.43540(19) 0.78429(19) 0.0201(5) Uani 1 1 d . . . H7B H 0.913(2) 0.413(2) 0.7892(19) 0.029(7) Uiso 1 1 d . . . B8 B 0.7059(2) 0.3738(2) 0.8631(2) 0.0231(5) Uani 1 1 d . . . H8B H 0.723(2) 0.310(2) 0.923(2) 0.033(7) Uiso 1 1 d . . . B9 B 0.6121(2) 0.3958(2) 0.76677(19) 0.0211(5) Uani 1 1 d . . . H9B H 0.551(2) 0.3552(19) 0.7516(17) 0.021(6) Uiso 1 1 d . . . B10 B 0.7640(2) 0.3367(2) 0.7494(2) 0.0239(5) Uani 1 1 d . . . H10B H 0.817(2) 0.260(2) 0.724(2) 0.034(7) Uiso 1 1 d . . . C1 C 0.82369(19) 0.69943(16) 0.91646(14) 0.0150(4) Uani 1 1 d . . . C2 C 0.70534(19) 0.76079(17) 0.95010(15) 0.0176(4) Uani 1 1 d . . . H2 H 0.650(2) 0.7991(18) 0.9061(17) 0.013(6) Uiso 1 1 d . . . C3 C 0.6665(2) 0.76728(18) 1.04760(17) 0.0237(5) Uani 1 1 d . . . H3 H 0.585(2) 0.8063(19) 1.0693(17) 0.016(6) Uiso 1 1 d . . . C4 C 0.7452(2) 0.71285(19) 1.11321(17) 0.0276(5) Uani 1 1 d . . . H4 H 0.719(3) 0.721(2) 1.181(2) 0.039(8) Uiso 1 1 d . . . C5 C 0.8618(2) 0.65201(19) 1.08118(17) 0.0269(5) Uani 1 1 d . . . H5 H 0.912(3) 0.617(2) 1.126(2) 0.037(8) Uiso 1 1 d . . . C6 C 0.9018(2) 0.64411(17) 0.98333(16) 0.0205(4) Uani 1 1 d . . . H6 H 0.979(3) 0.605(2) 0.9603(19) 0.030(7) Uiso 1 1 d . . . C7 C 1.02213(18) 0.60853(16) 0.76492(15) 0.0145(4) Uani 1 1 d . . . C8 C 1.1066(2) 0.64102(18) 0.80432(17) 0.0213(4) Uani 1 1 d . . . H8 H 1.080(2) 0.698(2) 0.8442(18) 0.022(6) Uiso 1 1 d . . . C9 C 1.2294(2) 0.58875(19) 0.78307(19) 0.0255(5) Uani 1 1 d . . . H9 H 1.281(2) 0.615(2) 0.8077(18) 0.021(6) Uiso 1 1 d . . . C10 C 1.2703(2) 0.50557(19) 0.71962(19) 0.0257(5) Uani 1 1 d . . . H10 H 1.352(3) 0.470(2) 0.7046(19) 0.029(7) Uiso 1 1 d . . . C11 C 1.1889(2) 0.47436(18) 0.67877(17) 0.0208(4) Uani 1 1 d . . . H11 H 1.212(2) 0.422(2) 0.6390(19) 0.024(7) Uiso 1 1 d . . . C12 C 1.06497(19) 0.52517(16) 0.70155(15) 0.0166(4) Uani 1 1 d . . . H12 H 1.012(2) 0.5019(17) 0.6718(15) 0.007(5) Uiso 1 1 d . . . C13 C 0.87669(18) 0.82265(16) 0.74209(15) 0.0151(4) Uani 1 1 d . . . C14 C 0.8283(2) 0.91618(17) 0.79378(16) 0.0205(4) Uani 1 1 d . . . H14 H 0.782(2) 0.9107(18) 0.8536(17) 0.013(6) Uiso 1 1 d . . . C15 C 0.8506(2) 1.01372(18) 0.75705(18) 0.0273(5) Uani 1 1 d . . . H15 H 0.816(3) 1.076(2) 0.795(2) 0.033(7) Uiso 1 1 d . . . C16 C 0.9199(2) 1.01839(19) 0.66960(18) 0.0267(5) Uani 1 1 d . . . H16 H 0.933(3) 1.078(2) 0.646(2) 0.037(8) Uiso 1 1 d . . . C17 C 0.9679(2) 0.92613(18) 0.61739(17) 0.0228(5) Uani 1 1 d . . . H17 H 1.016(2) 0.928(2) 0.5591(19) 0.026(7) Uiso 1 1 d . . . C18 C 0.9473(2) 0.82827(17) 0.65344(16) 0.0192(4) Uani 1 1 d . . . H18 H 0.981(2) 0.765(2) 0.6200(18) 0.020(6) Uiso 1 1 d . . . C19 C 0.60968(18) 0.89275(16) 0.66200(14) 0.0148(4) Uani 1 1 d . . . C20 C 0.53607(19) 0.91247(17) 0.74980(15) 0.0172(4) Uani 1 1 d . . . H20 H 0.514(2) 0.852(2) 0.7881(18) 0.020(6) Uiso 1 1 d . . . C21 C 0.4975(2) 1.01616(17) 0.78551(16) 0.0212(4) Uani 1 1 d . . . H21 H 0.445(2) 1.0280(19) 0.8435(18) 0.020(6) Uiso 1 1 d . . . C22 C 0.5343(2) 1.10054(18) 0.73435(17) 0.0234(5) Uani 1 1 d . . . H22 H 0.505(2) 1.169(2) 0.757(2) 0.031(7) Uiso 1 1 d . . . C23 C 0.6082(2) 1.08157(17) 0.64802(17) 0.0227(5) Uani 1 1 d . . . H23 H 0.639(2) 1.139(2) 0.6122(18) 0.022(6) Uiso 1 1 d . . . C24 C 0.64556(19) 0.97877(17) 0.61116(16) 0.0182(4) Uani 1 1 d . . . H24 H 0.696(2) 0.966(2) 0.5539(18) 0.020(6) Uiso 1 1 d . . . C25 C 0.75069(18) 0.76089(16) 0.50526(14) 0.0148(4) Uani 1 1 d . . . C26 C 0.87285(19) 0.70005(17) 0.49171(15) 0.0171(4) Uani 1 1 d . . . H26 H 0.905(2) 0.6559(19) 0.5406(17) 0.015(6) Uiso 1 1 d . . . C27 C 0.9449(2) 0.71019(18) 0.40536(16) 0.0216(4) Uani 1 1 d . . . H27 H 1.028(2) 0.6675(19) 0.3988(17) 0.018(6) Uiso 1 1 d . . . C28 C 0.8947(2) 0.78180(19) 0.33133(17) 0.0236(5) Uani 1 1 d . . . H28 H 0.945(2) 0.789(2) 0.274(2) 0.028(7) Uiso 1 1 d . . . C29 C 0.7725(2) 0.84134(19) 0.34318(16) 0.0233(5) Uani 1 1 d . . . H29 H 0.737(2) 0.887(2) 0.2939(19) 0.025(7) Uiso 1 1 d . . . C30 C 0.7009(2) 0.83102(18) 0.42917(16) 0.0194(4) Uani 1 1 d . . . H30 H 0.618(2) 0.872(2) 0.4392(19) 0.027(7) Uiso 1 1 d . . . C31 C 0.51783(18) 0.74698(16) 0.57926(14) 0.0151(4) Uani 1 1 d . . . C32 C 0.5294(2) 0.66601(17) 0.51685(15) 0.0189(4) Uani 1 1 d . . . H32 H 0.610(2) 0.6207(19) 0.4933(17) 0.017(6) Uiso 1 1 d . . . C33 C 0.4279(2) 0.64999(18) 0.49137(17) 0.0224(5) Uani 1 1 d . . . H33 H 0.436(2) 0.595(2) 0.453(2) 0.031(7) Uiso 1 1 d . . . C34 C 0.3135(2) 0.7127(2) 0.52819(18) 0.0263(5) Uani 1 1 d . . . H34 H 0.245(3) 0.697(2) 0.508(2) 0.035(8) Uiso 1 1 d . . . C35 C 0.3009(2) 0.7935(2) 0.58961(18) 0.0276(5) Uani 1 1 d . . . H35 H 0.224(2) 0.836(2) 0.6147(19) 0.026(7) Uiso 1 1 d . . . C36 C 0.40256(19) 0.81137(19) 0.61418(16) 0.0201(4) Uani 1 1 d . . . H36 H 0.390(2) 0.864(2) 0.6511(17) 0.016(6) Uiso 1 1 d . . . C99 C 0.8011(3) 0.0738(2) 0.0386(2) 0.0422(7) Uani 1 1 d . . . H99 H 0.8509 0.1078 -0.0112 0.043(8) Uiso 1 1 calc R . . Cl1 Cl 0.66022(7) 0.09547(6) -0.00070(6) 0.04825(18) Uani 1 1 d . . . Cl2 Cl 0.78142(11) 0.13628(9) 0.14628(7) 0.0720(3) Uani 1 1 d . . . Cl3 Cl 0.87768(8) -0.06811(6) 0.05236(7) 0.0550(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh2 0.01160(8) 0.00968(7) 0.01287(8) -0.00032(5) -0.00179(5) -0.00421(5) P1 0.0134(2) 0.0104(2) 0.0144(2) -0.00079(18) -0.00251(18) -0.00430(18) P2 0.0119(2) 0.0116(2) 0.0133(2) -0.00105(18) -0.00174(18) -0.00326(18) S1 0.0212(3) 0.0171(2) 0.0214(3) -0.0029(2) 0.0047(2) -0.0077(2) B3 0.0273(13) 0.0197(12) 0.0197(12) 0.0048(9) -0.0056(10) -0.0123(10) B4 0.0222(12) 0.0197(12) 0.0213(12) 0.0023(9) 0.0005(10) -0.0106(10) B5 0.0165(11) 0.0184(11) 0.0204(12) 0.0005(9) -0.0019(9) -0.0092(9) B6 0.0202(11) 0.0171(11) 0.0198(12) -0.0035(9) 0.0000(9) -0.0090(9) B7 0.0182(11) 0.0144(11) 0.0273(13) 0.0036(9) -0.0047(10) -0.0055(9) B8 0.0255(13) 0.0183(12) 0.0276(13) 0.0066(10) -0.0048(10) -0.0119(10) B9 0.0231(12) 0.0178(11) 0.0255(13) -0.0006(9) -0.0014(10) -0.0119(10) B10 0.0240(13) 0.0130(11) 0.0335(14) -0.0009(10) 0.0009(11) -0.0066(10) C1 0.0215(10) 0.0115(9) 0.0144(9) -0.0008(7) -0.0032(8) -0.0081(8) C2 0.0217(10) 0.0149(9) 0.0172(10) -0.0007(8) -0.0047(8) -0.0063(8) C3 0.0273(12) 0.0195(11) 0.0226(11) -0.0050(9) 0.0005(9) -0.0054(9) C4 0.0433(15) 0.0225(11) 0.0146(11) -0.0013(9) -0.0018(10) -0.0080(10) C5 0.0387(14) 0.0225(11) 0.0182(11) 0.0042(9) -0.0120(10) -0.0057(10) C6 0.0241(11) 0.0156(10) 0.0216(11) 0.0012(8) -0.0067(9) -0.0048(9) C7 0.0132(9) 0.0129(9) 0.0177(10) 0.0020(7) -0.0028(7) -0.0050(7) C8 0.0202(11) 0.0171(10) 0.0281(12) -0.0017(9) -0.0042(9) -0.0072(8) C9 0.0182(11) 0.0246(11) 0.0375(14) -0.0008(10) -0.0073(10) -0.0105(9) C10 0.0132(10) 0.0229(11) 0.0380(14) 0.0017(10) 0.0005(9) -0.0047(9) C11 0.0181(10) 0.0177(10) 0.0247(11) -0.0019(9) 0.0008(8) -0.0046(8) C12 0.0177(10) 0.0155(9) 0.0175(10) 0.0016(7) -0.0033(8) -0.0066(8) C13 0.0167(10) 0.0133(9) 0.0176(10) 0.0012(7) -0.0062(8) -0.0066(8) C14 0.0276(12) 0.0148(10) 0.0202(11) 0.0002(8) -0.0031(9) -0.0083(9) C15 0.0408(14) 0.0136(10) 0.0289(13) -0.0016(9) -0.0043(11) -0.0105(10) C16 0.0331(13) 0.0165(11) 0.0335(13) 0.0074(9) -0.0069(10) -0.0136(10) C17 0.0227(11) 0.0218(11) 0.0230(12) 0.0063(9) -0.0016(9) -0.0087(9) C18 0.0202(10) 0.0156(10) 0.0216(11) 0.0013(8) -0.0041(8) -0.0056(8) C19 0.0138(9) 0.0120(9) 0.0179(10) -0.0012(7) -0.0046(7) -0.0017(7) C20 0.0184(10) 0.0147(9) 0.0184(10) 0.0000(8) -0.0031(8) -0.0052(8) C21 0.0236(11) 0.0174(10) 0.0203(11) -0.0050(8) 0.0012(9) -0.0041(9) C22 0.0277(12) 0.0127(10) 0.0281(12) -0.0047(8) -0.0030(9) -0.0035(9) C23 0.0280(12) 0.0144(10) 0.0264(12) 0.0026(8) -0.0062(9) -0.0076(9) C24 0.0191(10) 0.0170(10) 0.0176(10) 0.0007(8) -0.0025(8) -0.0051(8) C25 0.0163(9) 0.0156(9) 0.0141(9) -0.0025(7) -0.0013(7) -0.0069(8) C26 0.0183(10) 0.0159(9) 0.0174(10) -0.0010(8) -0.0025(8) -0.0058(8) C27 0.0180(11) 0.0227(11) 0.0236(11) -0.0048(9) 0.0021(8) -0.0065(9) C28 0.0255(12) 0.0266(11) 0.0197(11) -0.0012(9) 0.0035(9) -0.0125(9) C29 0.0279(12) 0.0261(11) 0.0167(11) 0.0038(9) -0.0052(9) -0.0100(9) C30 0.0183(10) 0.0200(10) 0.0189(10) 0.0015(8) -0.0034(8) -0.0050(8) C31 0.0150(9) 0.0143(9) 0.0160(10) 0.0025(7) -0.0040(7) -0.0047(7) C32 0.0216(11) 0.0166(10) 0.0188(10) 0.0007(8) -0.0037(8) -0.0066(8) C33 0.0299(12) 0.0198(11) 0.0223(11) 0.0026(9) -0.0088(9) -0.0130(9) C34 0.0236(12) 0.0329(13) 0.0282(12) 0.0054(10) -0.0104(10) -0.0157(10) C35 0.0171(11) 0.0341(13) 0.0311(13) -0.0016(10) -0.0037(9) -0.0072(10) C36 0.0176(10) 0.0226(11) 0.0200(11) -0.0042(9) -0.0026(8) -0.0051(9) C99 0.0531(18) 0.0359(15) 0.0434(16) -0.0073(12) 0.0079(14) -0.0268(14) Cl1 0.0501(4) 0.0443(4) 0.0509(4) 0.0052(3) 0.0001(3) -0.0214(3) Cl2 0.0971(8) 0.0721(6) 0.0651(6) -0.0295(5) 0.0034(5) -0.0499(6) Cl3 0.0607(5) 0.0396(4) 0.0676(6) 0.0007(4) -0.0137(4) -0.0186(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh2 B6 2.224(2) . ? Rh2 B7 2.252(2) . ? Rh2 P2 2.3323(6) . ? Rh2 B5 2.333(2) . ? Rh2 P1 2.3365(5) . ? Rh2 S1 2.3633(6) . ? Rh2 B3 2.374(2) . ? Rh2 H 1.591(18) . ? P1 C1 1.824(2) . ? P1 C7 1.831(2) . ? P1 C13 1.8445(19) . ? P2 C25 1.829(2) . ? P2 C31 1.833(2) . ? P2 C19 1.834(2) . ? S1 B4 1.941(2) . ? S1 B3 1.945(3) . ? S1 B5 1.971(3) . ? B3 B8 1.800(3) . ? B3 B7 1.830(4) . ? B3 B4 1.948(4) . ? B3 H3B 1.06(3) . ? B4 B9 1.750(4) . ? B4 B8 1.757(4) . ? B4 B5 1.928(3) . ? B4 H4B 1.05(3) . ? B5 B9 1.797(3) . ? B5 B6 1.830(4) . ? B5 H5B 1.05(3) . ? B6 B10 1.710(3) . ? B6 B9 1.880(3) . ? B6 B7 1.900(4) . ? B6 H6B 1.11(3) . ? B7 B10 1.706(4) . ? B7 B8 1.864(3) . ? B7 H7B 1.12(3) . ? B8 B10 1.701(4) . ? B8 B9 1.829(4) . ? B8 H8B 1.11(3) . ? B9 B10 1.691(4) . ? B9 H9B 1.07(2) . ? B10 H10B 1.06(3) . ? C1 C6 1.395(3) . ? C1 C2 1.398(3) . ? C2 C3 1.384(3) . ? C2 H2 0.95(2) . ? C3 C4 1.384(3) . ? C3 H3 0.95(2) . ? C4 C5 1.375(4) . ? C4 H4 0.97(3) . ? C5 C6 1.392(3) . ? C5 H5 0.91(3) . ? C6 H6 0.91(3) . ? C7 C12 1.391(3) . ? C7 C8 1.405(3) . ? C8 C9 1.383(3) . ? C8 H8 0.92(3) . ? C9 C10 1.390(3) . ? C9 H9 0.91(3) . ? C10 C11 1.376(3) . ? C10 H10 0.92(3) . ? C11 C12 1.394(3) . ? C11 H11 0.88(3) . ? C12 H12 0.94(2) . ? C13 C14 1.391(3) . ? C13 C18 1.398(3) . ? C14 C15 1.395(3) . ? C14 H14 0.94(2) . ? C15 C16 1.376(3) . ? C15 H15 0.95(3) . ? C16 C17 1.382(3) . ? C16 H16 0.85(3) . ? C17 C18 1.388(3) . ? C17 H17 0.93(3) . ? C18 H18 0.92(3) . ? C19 C20 1.394(3) . ? C19 C24 1.398(3) . ? C20 C21 1.391(3) . ? C20 H20 0.98(2) . ? C21 C22 1.388(3) . ? C21 H21 0.94(2) . ? C22 C23 1.377(3) . ? C22 H22 0.91(3) . ? C23 C24 1.388(3) . ? C23 H23 0.98(2) . ? C24 H24 0.92(3) . ? C25 C26 1.392(3) . ? C25 C30 1.399(3) . ? C26 C27 1.391(3) . ? C26 H26 0.89(2) . ? C27 C28 1.387(3) . ? C27 H27 0.95(2) . ? C28 C29 1.387(3) . ? C28 H28 0.94(3) . ? C29 C30 1.385(3) . ? C29 H29 0.92(3) . ? C30 H30 0.94(3) . ? C31 C36 1.388(3) . ? C31 C32 1.401(3) . ? C32 C33 1.384(3) . ? C32 H32 0.97(2) . ? C33 C34 1.381(3) . ? C33 H33 0.91(3) . ? C34 C35 1.387(4) . ? C34 H34 0.97(3) . ? C35 C36 1.391(3) . ? C35 H35 0.93(3) . ? C36 H36 0.87(2) . ? C99 Cl2 1.749(3) . ? C99 Cl1 1.760(3) . ? C99 Cl3 1.762(3) . ? C99 H99 1.0000 . ? 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 B6 Rh2 B7 50.24(9) . . ? B6 Rh2 P2 107.30(7) . . ? B7 Rh2 P2 154.82(7) . . ? B6 Rh2 B5 47.29(9) . . ? B7 Rh2 B5 78.26(9) . . ? P2 Rh2 B5 93.91(6) . . ? B6 Rh2 P1 143.44(7) . . ? B7 Rh2 P1 98.65(6) . . ? P2 Rh2 P1 97.023(19) . . ? B5 Rh2 P1 158.38(6) . . ? B6 Rh2 S1 91.37(6) . . ? B7 Rh2 S1 89.93(7) . . ? P2 Rh2 S1 103.25(2) . . ? B5 Rh2 S1 49.62(6) . . ? P1 Rh2 S1 109.44(2) . . ? B6 Rh2 B3 78.69(9) . . ? B7 Rh2 B3 46.50(9) . . ? P2 Rh2 B3 151.70(7) . . ? B5 Rh2 B3 69.46(9) . . ? P1 Rh2 B3 92.73(6) . . ? S1 Rh2 B3 48.49(7) . . ? B6 Rh2 H 77.2(12) . . ? B7 Rh2 H 81.1(12) . . ? P2 Rh2 H 82.5(12) . . ? B5 Rh2 H 120.6(12) . . ? P1 Rh2 H 79.4(12) . . ? S1 Rh2 H 168.4(12) . . ? B3 Rh2 H 125.5(12) . . ? C1 P1 C7 106.93(9) . . ? C1 P1 C13 103.18(9) . . ? C7 P1 C13 96.97(9) . . ? C1 P1 Rh2 109.27(6) . . ? C7 P1 Rh2 115.27(7) . . ? C13 P1 Rh2 123.46(7) . . ? C25 P2 C31 101.29(9) . . ? C25 P2 C19 104.64(9) . . ? C31 P2 C19 103.44(9) . . ? C25 P2 Rh2 118.04(7) . . ? C31 P2 Rh2 112.32(6) . . ? C19 P2 Rh2 115.24(7) . . ? B4 S1 B3 60.15(10) . . ? B4 S1 B5 59.05(10) . . ? B3 S1 B5 86.44(11) . . ? B4 S1 Rh2 100.88(8) . . ? B3 S1 Rh2 66.05(8) . . ? B5 S1 Rh2 64.38(7) . . ? B8 B3 B7 61.80(14) . . ? B8 B3 S1 113.51(16) . . ? B7 B3 S1 119.56(15) . . ? B8 B3 B4 55.76(13) . . ? B7 B3 B4 100.85(16) . . ? S1 B3 B4 59.82(11) . . ? B8 B3 Rh2 111.45(15) . . ? B7 B3 Rh2 63.23(10) . . ? S1 B3 Rh2 65.46(7) . . ? B4 B3 Rh2 100.31(13) . . ? B8 B3 H3B 116.8(14) . . ? B7 B3 H3B 120.6(15) . . ? S1 B3 H3B 114.0(15) . . ? B4 B3 H3B 127.9(15) . . ? Rh2 B3 H3B 125.0(14) . . ? B9 B4 B8 62.86(15) . . ? B9 B4 B5 58.26(13) . . ? B8 B4 B5 101.05(16) . . ? B9 B4 S1 117.00(15) . . ? B8 B4 S1 115.71(15) . . ? B5 B4 S1 61.24(10) . . ? B9 B4 B3 101.15(17) . . ? B8 B4 B3 57.85(13) . . ? B5 B4 B3 87.56(14) . . ? S1 B4 B3 60.03(10) . . ? B9 B4 H4B 121.7(15) . . ? B8 B4 H4B 122.2(14) . . ? B5 B4 H4B 131.6(15) . . ? S1 B4 H4B 110.3(14) . . ? B3 B4 H4B 132.0(15) . . ? B9 B5 B6 62.44(14) . . ? B9 B5 B4 55.90(13) . . ? B6 B5 B4 102.05(16) . . ? B9 B5 S1 113.30(15) . . ? B6 B5 S1 119.47(15) . . ? B4 B5 S1 59.72(10) . . ? B9 B5 Rh2 112.68(14) . . ? B6 B5 Rh2 63.23(10) . . ? B4 B5 Rh2 102.38(13) . . ? S1 B5 Rh2 66.00(7) . . ? B9 B5 H5B 118.1(13) . . ? B6 B5 H5B 124.9(14) . . ? B4 B5 H5B 123.7(13) . . ? S1 B5 H5B 110.1(14) . . ? Rh2 B5 H5B 124.5(13) . . ? B10 B6 B5 109.55(17) . . ? B10 B6 B9 55.95(14) . . ? B5 B6 B9 57.92(13) . . ? B10 B6 B7 56.11(14) . . ? B5 B6 B7 101.75(16) . . ? B9 B6 B7 88.32(15) . . ? B10 B6 Rh2 120.40(16) . . ? B5 B6 Rh2 69.48(11) . . ? B9 B6 Rh2 114.16(14) . . ? B7 B6 Rh2 65.65(10) . . ? B10 B6 H6B 113.7(13) . . ? B5 B6 H6B 123.4(13) . . ? B9 B6 H6B 126.8(13) . . ? B7 B6 H6B 132.3(13) . . ? Rh2 B6 H6B 113.9(13) . . ? B10 B7 B3 110.66(18) . . ? B10 B7 B8 56.69(14) . . ? B3 B7 B8 58.31(13) . . ? B10 B7 B6 56.31(14) . . ? B3 B7 B6 102.92(16) . . ? B8 B7 B6 89.50(15) . . ? B10 B7 Rh2 119.09(16) . . ? B3 B7 Rh2 70.27(11) . . ? B8 B7 Rh2 114.30(14) . . ? B6 B7 Rh2 64.11(10) . . ? B10 B7 H7B 117.1(13) . . ? B3 B7 H7B 118.1(14) . . ? B8 B7 H7B 125.3(13) . . ? B6 B7 H7B 135.7(14) . . ? Rh2 B7 H7B 113.3(13) . . ? B10 B8 B4 112.27(19) . . ? B10 B8 B3 112.37(17) . . ? B4 B8 B3 66.40(15) . . ? B10 B8 B9 57.11(15) . . ? B4 B8 B9 58.37(14) . . ? B3 B8 B9 103.98(16) . . ? B10 B8 B7 56.97(14) . . ? B4 B8 B7 107.05(16) . . ? B3 B8 B7 59.88(14) . . ? B9 B8 B7 90.98(16) . . ? B10 B8 H8B 118.5(14) . . ? B4 B8 H8B 117.9(15) . . ? B3 B8 H8B 118.6(14) . . ? B9 B8 H8B 131.4(14) . . ? B7 B8 H8B 129.4(14) . . ? B10 B9 B4 113.14(19) . . ? B10 B9 B5 112.05(17) . . ? B4 B9 B5 65.84(14) . . ? B10 B9 B8 57.64(15) . . ? B4 B9 B8 58.77(15) . . ? B5 B9 B8 103.46(16) . . ? B10 B9 B6 56.94(14) . . ? B4 B9 B6 107.17(16) . . ? B5 B9 B6 59.65(13) . . ? B8 B9 B6 91.20(15) . . ? B10 B9 H9B 121.9(13) . . ? B4 B9 H9B 114.7(13) . . ? B5 B9 H9B 116.3(13) . . ? B8 B9 H9B 132.4(13) . . ? B6 B9 H9B 130.6(13) . . ? B9 B10 B8 65.25(16) . . ? B9 B10 B7 101.65(18) . . ? B8 B10 B7 66.34(16) . . ? B9 B10 B6 67.12(15) . . ? B8 B10 B6 101.95(18) . . ? B7 B10 B6 67.57(15) . . ? B9 B10 H10B 130.6(15) . . ? B8 B10 H10B 130.5(15) . . ? B7 B10 H10B 127.7(15) . . ? B6 B10 H10B 127.6(15) . . ? C6 C1 C2 118.57(19) . . ? C6 C1 P1 124.12(17) . . ? C2 C1 P1 117.07(15) . . ? C3 C2 C1 120.8(2) . . ? C3 C2 H2 118.8(14) . . ? C1 C2 H2 120.4(14) . . ? C2 C3 C4 120.0(2) . . ? C2 C3 H3 119.8(14) . . ? C4 C3 H3 120.1(14) . . ? C5 C4 C3 119.8(2) . . ? C5 C4 H4 120.3(18) . . ? C3 C4 H4 119.8(18) . . ? C4 C5 C6 120.7(2) . . ? C4 C5 H5 118.2(18) . . ? C6 C5 H5 121.1(19) . . ? C5 C6 C1 120.0(2) . . ? C5 C6 H6 122.4(17) . . ? C1 C6 H6 117.6(17) . . ? C12 C7 C8 118.48(19) . . ? C12 C7 P1 121.97(15) . . ? C8 C7 P1 119.14(16) . . ? C9 C8 C7 120.7(2) . . ? C9 C8 H8 119.6(16) . . ? C7 C8 H8 119.7(16) . . ? C8 C9 C10 119.8(2) . . ? C8 C9 H9 117.4(16) . . ? C10 C9 H9 122.5(16) . . ? C11 C10 C9 120.2(2) . . ? C11 C10 H10 119.1(17) . . ? C9 C10 H10 120.7(17) . . ? C10 C11 C12 120.2(2) . . ? C10 C11 H11 121.9(17) . . ? C12 C11 H11 117.9(17) . . ? C7 C12 C11 120.55(19) . . ? C7 C12 H12 121.7(13) . . ? C11 C12 H12 117.7(13) . . ? C14 C13 C18 119.04(18) . . ? C14 C13 P1 123.68(16) . . ? C18 C13 P1 117.17(15) . . ? C13 C14 C15 120.0(2) . . ? C13 C14 H14 117.9(14) . . ? C15 C14 H14 122.1(14) . . ? C16 C15 C14 120.5(2) . . ? C16 C15 H15 122.5(16) . . ? C14 C15 H15 117.0(16) . . ? C15 C16 C17 120.0(2) . . ? C15 C16 H16 121(2) . . ? C17 C16 H16 119(2) . . ? C16 C17 C18 120.1(2) . . ? C16 C17 H17 120.6(16) . . ? C18 C17 H17 119.2(16) . . ? C17 C18 C13 120.3(2) . . ? C17 C18 H18 120.8(15) . . ? C13 C18 H18 118.8(15) . . ? C20 C19 C24 118.73(18) . . ? C20 C19 P2 117.82(14) . . ? C24 C19 P2 123.45(16) . . ? C21 C20 C19 120.66(19) . . ? C21 C20 H20 119.6(15) . . ? C19 C20 H20 119.7(15) . . ? C22 C21 C20 119.9(2) . . ? C22 C21 H21 121.1(15) . . ? C20 C21 H21 119.0(15) . . ? C23 C22 C21 119.9(2) . . ? C23 C22 H22 121.5(17) . . ? C21 C22 H22 118.5(17) . . ? C22 C23 C24 120.6(2) . . ? C22 C23 H23 121.5(15) . . ? C24 C23 H23 117.9(15) . . ? C23 C24 C19 120.2(2) . . ? C23 C24 H24 120.1(15) . . ? C19 C24 H24 119.6(15) . . ? C26 C25 C30 118.51(19) . . ? C26 C25 P2 122.00(15) . . ? C30 C25 P2 119.47(16) . . ? C27 C26 C25 121.0(2) . . ? C27 C26 H26 120.5(15) . . ? C25 C26 H26 118.4(15) . . ? C28 C27 C26 119.7(2) . . ? C28 C27 H27 121.6(14) . . ? C26 C27 H27 118.7(14) . . ? C27 C28 C29 119.9(2) . . ? C27 C28 H28 118.7(16) . . ? C29 C28 H28 121.4(16) . . ? C30 C29 C28 120.3(2) . . ? C30 C29 H29 118.8(17) . . ? C28 C29 H29 120.9(17) . . ? C29 C30 C25 120.5(2) . . ? C29 C30 H30 121.7(16) . . ? C25 C30 H30 117.7(16) . . ? C36 C31 C32 118.60(19) . . ? C36 C31 P2 122.97(16) . . ? C32 C31 P2 118.17(16) . . ? C33 C32 C31 120.6(2) . . ? C33 C32 H32 121.2(14) . . ? C31 C32 H32 118.1(14) . . ? C34 C33 C32 120.4(2) . . ? C34 C33 H33 119.0(18) . . ? C32 C33 H33 120.4(18) . . ? C33 C34 C35 119.4(2) . . ? C33 C34 H34 116.8(17) . . ? C35 C34 H34 123.8(17) . . ? C34 C35 C36 120.5(2) . . ? C34 C35 H35 119.6(16) . . ? C36 C35 H35 119.9(16) . . ? C31 C36 C35 120.4(2) . . ? C31 C36 H36 122.4(16) . . ? C35 C36 H36 117.1(16) . . ? Cl2 C99 Cl1 110.39(17) . . ? Cl2 C99 Cl3 110.92(18) . . ? Cl1 C99 Cl3 109.99(15) . . ? Cl2 C99 H99 108.5 . . ? Cl1 C99 H99 108.5 . . ? Cl3 C99 H99 108.5 . . ? _diffrn_measured_fraction_theta_max 0.899 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.792 _refine_diff_density_min -0.787 _refine_diff_density_rms 0.080 #==END # ---------------------------------------------------------- # Data for compound_4 (local labelling as fjl77db/sl096c) data_compound_4 _database_code_depnum_ccdc_archive 'CCDC 891150' #TrackingRef '- compnd_3_4_5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C54 H54 B8 P3 Rh S, C H2 Cl2' _chemical_formula_sum 'C55 H56 B8 Cl2 P3 Rh S' _chemical_formula_weight 1102.26 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' 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' 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' _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 9.983(5) _cell_length_b 12.408(6) _cell_length_c 23.205(12) _cell_angle_alpha 94.444(8) _cell_angle_beta 91.104(8) _cell_angle_gamma 112.025(8) _cell_volume 2653(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4663 _cell_measurement_theta_min 2.2035 _cell_measurement_theta_max 27.736 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.112 _exptl_crystal_size_mid 0.087 _exptl_crystal_size_min 0.079 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.380 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1132 _exptl_absorpt_coefficient_mu 0.590 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7115 _exptl_absorpt_correction_T_max 0.9596 _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 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 20364 _diffrn_reflns_av_R_equivalents 0.0427 _diffrn_reflns_av_sigmaI/netI 0.0795 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 29.73 _reflns_number_total 12471 _reflns_number_gt 9108 _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 slightly reduced completeness of the data was a consequence of the lost of the crystal during data collection due to an instrumental problem. Considering the good ratio reflections/parameters and the difficulties to find a good single crystal, no further measurement was carried out. The structure was solved by Patterson and all non-hydrogen atoms have been refined with isotropic, and then, anisotropic thermal parameters. All hydrogen atoms were included in the model in calculated positions except those of the borane which were observed in difference Fourier maps. All were refined with a riding model. A dicloromethane molecule was included in the refinement as a solvent molecule. High displacement parameters reveal the static disorder of these atoms, but no clear disorder could be established. Only one electron residual over 1 e/A3 was observed in the final difference Fourier map, and was located close to the metal atom with 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^)+(0.1157P)^2^+3.5459P] 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 12471 _refine_ls_number_parameters 667 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0945 _refine_ls_R_factor_gt 0.0666 _refine_ls_wR_factor_ref 0.2070 _refine_ls_wR_factor_gt 0.1851 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _iucr_refine_instructions_details ; TITL fjl77dbm in P-1 CELL 0.71073 9.9834 12.4083 23.2051 94.444 91.104 112.025 ZERR 2.00 0.0053 0.0064 0.0120 0.008 0.008 0.008 LATT 1 SFAC C H B P S CL RH UNIT 110 112 16 6 2 4 2 MERG 2 FMAP 2 OMIT -1 1 3 OMIT -2 2 0 OMIT -1 4 3 OMIT 0 0 1 OMIT 0 -1 4 OMIT 1 0 3 OMIT 0 -1 1 PLAN 20 ACTA 50.50 BOND $H CONF L.S. 5 TEMP -173.00 SIZE 0.112 0.087 0.079 WGHT 0.115700 3.545900 FVAR 0.38824 RH6 7 0.351684 0.175300 0.292812 11.00000 0.02137 0.02188 = 0.01542 -0.00008 0.00155 0.00859 S5 5 0.109079 0.048920 0.289933 11.00000 0.02250 0.03512 = 0.01820 0.00336 0.00247 0.01124 P1 4 0.394824 0.105152 0.376562 11.00000 0.02259 0.02137 = 0.01674 -0.00032 0.00092 0.00844 P2 4 0.571976 0.320606 0.288137 11.00000 0.02546 0.02155 = 0.02045 -0.00229 0.00425 0.00700 P3 4 0.210225 -0.178387 0.127571 11.00000 0.02547 0.02045 = 0.02288 -0.00063 0.00227 0.00475 B1 3 0.008084 0.064679 0.218103 11.00000 0.02220 0.03733 = 0.01965 0.00316 0.00240 0.01020 H1B 2 -0.109011 0.058606 0.222010 11.00000 0.05477 B2 3 0.165583 0.197746 0.248975 11.00000 0.03132 0.02570 = 0.01829 0.00181 0.00114 0.01584 H2B 2 0.139450 0.262421 0.272416 11.00000 0.02521 B3 3 0.128660 0.158631 0.174052 11.00000 0.03205 0.02324 = 0.01665 0.00423 0.00002 0.01291 H3B 2 0.091581 0.209194 0.148015 11.00000 0.02820 B4 3 0.076385 0.004893 0.160770 11.00000 0.02116 0.02676 = 0.02040 -0.00092 -0.00269 0.00900 H4B 2 0.002324 -0.051962 0.129096 11.00000 0.05352 B7 3 0.311116 0.223474 0.203250 11.00000 0.02162 0.01353 = 0.01419 0.00317 0.00065 0.00532 H7B 2 0.357214 0.280661 0.188821 11.00000 0.03068 H78B 2 0.353681 0.131727 0.187905 11.00000 0.02990 B8 3 0.256682 0.095305 0.148438 11.00000 0.02571 0.02512 = 0.01589 0.00222 0.00534 0.01147 H8B 2 0.291866 0.106155 0.109313 11.00000 0.03145 B9 3 0.207646 -0.050028 0.179465 11.00000 0.02251 0.02537 = 0.01730 -0.00059 -0.00013 0.00817 H9B 2 0.290012 -0.035755 0.214974 11.00000 0.04005 B10 3 0.054458 -0.063051 0.223510 11.00000 0.02352 0.02640 = 0.01912 0.00319 0.00220 0.00853 H10B 2 -0.010363 -0.148610 0.225364 11.00000 0.06184 C1 1 0.563066 0.078629 0.380655 11.00000 0.02296 0.02450 = 0.03057 0.00717 0.00636 0.01025 C2 1 0.593205 0.026377 0.329528 11.00000 0.03567 0.02802 = 0.03801 0.00947 0.01315 0.01187 AFIX 43 H2 2 0.529468 0.009388 0.296203 11.00000 -1.20000 AFIX 0 C3 1 0.716015 -0.000668 0.327414 11.00000 0.05033 0.04002 = 0.06333 0.02751 0.03583 0.02955 AFIX 43 H3 2 0.735480 -0.037239 0.292857 11.00000 -1.20000 AFIX 0 C4 1 0.809560 0.025507 0.375388 11.00000 0.03953 0.08155 = 0.08964 0.05707 0.03720 0.04040 AFIX 43 H4 2 0.893555 0.006926 0.373850 11.00000 -1.20000 AFIX 0 C5 1 0.782378 0.077767 0.424914 11.00000 0.03228 0.08513 = 0.06776 0.05228 0.01056 0.02792 AFIX 43 H5 2 0.847759 0.095669 0.457770 11.00000 -1.20000 AFIX 0 C6 1 0.659052 0.105521 0.428049 11.00000 0.02714 0.04534 = 0.03328 0.01853 0.00331 0.01092 AFIX 43 H6 2 0.641464 0.142821 0.462761 11.00000 -1.20000 AFIX 0 C7 1 0.389339 0.194038 0.442513 11.00000 0.02446 0.02185 = 0.02252 -0.00020 0.00303 0.00652 C8 1 0.359427 0.294859 0.437182 11.00000 0.03035 0.02827 = 0.02606 0.00084 0.00728 0.01022 AFIX 43 H8 2 0.344481 0.316236 0.399872 11.00000 -1.20000 AFIX 0 C9 1 0.351597 0.363523 0.486289 11.00000 0.04129 0.02828 = 0.04678 -0.00684 0.01674 0.00924 AFIX 43 H9 2 0.332504 0.432158 0.482439 11.00000 -1.20000 AFIX 0 C10 1 0.371312 0.332462 0.540062 11.00000 0.05092 0.03030 = 0.03284 -0.00883 0.01686 0.00597 AFIX 43 H10 2 0.366498 0.379898 0.573494 11.00000 -1.20000 AFIX 0 C11 1 0.397983 0.233260 0.546004 11.00000 0.05253 0.03944 = 0.02065 -0.00362 0.00901 0.00584 AFIX 43 H11 2 0.411014 0.212444 0.583648 11.00000 -1.20000 AFIX 0 C12 1 0.406328 0.162251 0.497634 11.00000 0.04068 0.02913 = 0.02142 -0.00136 0.00524 0.00881 AFIX 43 H12 2 0.423408 0.092997 0.502257 11.00000 -1.20000 AFIX 0 C13 1 0.260869 -0.038197 0.393319 11.00000 0.02793 0.02302 = 0.02005 0.00225 -0.00233 0.00685 C14 1 0.131297 -0.042776 0.417492 11.00000 0.02637 0.02964 = 0.03838 0.00759 0.00107 0.00669 AFIX 43 H14 2 0.117439 0.027779 0.427806 11.00000 -1.20000 AFIX 0 C15 1 0.023847 -0.147928 0.426511 11.00000 0.02577 0.05013 = 0.04743 0.01287 0.00004 0.00218 AFIX 43 H15 2 -0.064000 -0.149296 0.442111 11.00000 -1.20000 AFIX 0 C16 1 0.043217 -0.251951 0.412928 11.00000 0.05178 0.03013 = 0.04618 0.01294 -0.00328 -0.00331 AFIX 43 H16 2 -0.030957 -0.324594 0.418879 11.00000 -1.20000 AFIX 0 C17 1 0.172198 -0.248064 0.390606 11.00000 0.05835 0.02516 = 0.07024 0.00583 0.01121 0.00770 AFIX 43 H17 2 0.187873 -0.318486 0.382352 11.00000 -1.20000 AFIX 0 C18 1 0.279731 -0.141686 0.380056 11.00000 0.04646 0.02892 = 0.04575 0.00198 0.00781 0.01120 AFIX 43 H18 2 0.366567 -0.140643 0.363608 11.00000 -1.20000 AFIX 0 C19 1 0.657055 0.314274 0.218948 11.00000 0.02527 0.03374 = 0.02254 -0.00399 0.00250 0.00717 C20 1 0.678065 0.212099 0.199914 11.00000 0.04893 0.04471 = 0.03281 -0.00573 0.00682 0.02635 AFIX 43 H20 2 0.649358 0.147841 0.222890 11.00000 -1.20000 AFIX 0 C21 1 0.740636 0.204296 0.147638 11.00000 0.05478 0.06419 = 0.03710 -0.02103 0.00514 0.03174 AFIX 43 H21 2 0.757407 0.135475 0.136098 11.00000 -1.20000 AFIX 0 C22 1 0.778369 0.292385 0.112676 11.00000 0.03800 0.06472 = 0.02876 -0.01097 0.00969 0.01093 AFIX 43 H22 2 0.821489 0.285997 0.077094 11.00000 -1.20000 AFIX 0 C23 1 0.752788 0.391545 0.129890 11.00000 0.05493 0.04699 = 0.03766 0.00371 0.02087 -0.00764 AFIX 43 H23 2 0.776344 0.453175 0.105338 11.00000 -1.20000 AFIX 0 C24 1 0.693160 0.402825 0.182523 11.00000 0.04760 0.03167 = 0.03797 -0.00314 0.01433 0.00159 AFIX 43 H24 2 0.677031 0.472122 0.193595 11.00000 -1.20000 AFIX 0 C25 1 0.723812 0.344789 0.341366 11.00000 0.02417 0.02281 = 0.02415 -0.00002 0.00258 0.00259 C26 1 0.846982 0.319628 0.328867 11.00000 0.03071 0.03021 = 0.02839 0.00235 0.00503 0.00900 AFIX 43 H26 2 0.855842 0.288259 0.291121 11.00000 -1.20000 AFIX 0 C27 1 0.955154 0.340358 0.371277 11.00000 0.02952 0.05131 = 0.03717 0.00116 0.00324 0.01448 AFIX 43 H27 2 1.038520 0.324273 0.362121 11.00000 -1.20000 AFIX 0 C28 1 0.943898 0.383763 0.426325 11.00000 0.02925 0.05451 = 0.03722 0.00125 -0.00884 0.00660 AFIX 43 H28 2 1.018194 0.396520 0.455266 11.00000 -1.20000 AFIX 0 C29 1 0.823123 0.408930 0.439453 11.00000 0.03876 0.04122 = 0.02346 -0.00616 -0.00140 0.00418 AFIX 43 H29 2 0.814738 0.438633 0.477616 11.00000 -1.20000 AFIX 0 C30 1 0.714262 0.391065 0.397253 11.00000 0.02968 0.02509 = 0.02823 -0.00246 0.00456 0.00380 AFIX 43 H30 2 0.633187 0.410385 0.406459 11.00000 -1.20000 AFIX 0 C31 1 0.569148 0.468527 0.295000 11.00000 0.03762 0.02412 = 0.01775 -0.00106 0.00420 0.01101 C32 1 0.697280 0.568347 0.300244 11.00000 0.04004 0.02900 = 0.03455 -0.00011 0.00862 0.00909 AFIX 43 H32 2 0.787989 0.559941 0.301847 11.00000 -1.20000 AFIX 0 C33 1 0.693279 0.679276 0.303121 11.00000 0.05873 0.02550 = 0.02926 -0.00273 0.00784 0.00928 AFIX 43 H33 2 0.780821 0.746202 0.306668 11.00000 -1.20000 AFIX 0 C34 1 0.561344 0.692174 0.300809 11.00000 0.07030 0.02912 = 0.03616 -0.00941 -0.00363 0.02203 AFIX 43 H34 2 0.558411 0.767956 0.301987 11.00000 -1.20000 AFIX 0 C35 1 0.433290 0.594260 0.296767 11.00000 0.05679 0.03781 = 0.05314 -0.01740 -0.01122 0.02804 AFIX 43 H35 2 0.342933 0.603328 0.296097 11.00000 -1.20000 AFIX 0 C36 1 0.437027 0.483532 0.293714 11.00000 0.04055 0.03136 = 0.03901 -0.01242 -0.00563 0.01449 AFIX 43 H36 2 0.348999 0.417065 0.290715 11.00000 -1.20000 AFIX 0 C37 1 0.391002 -0.149417 0.101333 11.00000 0.03225 0.02156 = 0.03943 -0.00485 0.01211 0.00580 C38 1 0.416731 -0.158304 0.044396 11.00000 0.06447 0.11592 = 0.04300 0.01991 0.01768 0.05285 AFIX 43 H38 2 0.340956 -0.172478 0.015930 11.00000 -1.20000 AFIX 0 C39 1 0.556465 -0.146470 0.027358 11.00000 0.07809 0.14088 = 0.06965 0.03638 0.04659 0.06459 AFIX 43 H39 2 0.571764 -0.156721 -0.012635 11.00000 -1.20000 AFIX 0 C40 1 0.668090 -0.121177 0.066046 11.00000 0.04300 0.04968 = 0.09329 -0.00041 0.03085 0.01371 AFIX 43 H40 2 0.762206 -0.110363 0.053851 11.00000 -1.20000 AFIX 0 C41 1 0.642384 -0.111396 0.123674 11.00000 0.02653 0.09630 = 0.10333 -0.05418 -0.00031 0.00465 AFIX 43 H41 2 0.719263 -0.095352 0.151865 11.00000 -1.20000 AFIX 0 C42 1 0.505313 -0.124650 0.141378 11.00000 0.02794 0.09806 = 0.06911 -0.05029 0.00231 0.00866 AFIX 43 H42 2 0.489964 -0.116594 0.181491 11.00000 -1.20000 AFIX 0 C43 1 0.085809 -0.215372 0.064299 11.00000 0.03086 0.02917 = 0.02322 -0.00179 -0.00009 0.00217 C44 1 -0.022624 -0.324386 0.054831 11.00000 0.07226 0.04586 = 0.03647 0.01271 -0.01477 -0.02048 AFIX 43 H44 2 -0.027888 -0.383656 0.079286 11.00000 -1.20000 AFIX 0 C45 1 -0.125028 -0.347030 0.008822 11.00000 0.08164 0.06142 = 0.04751 0.01922 -0.02782 -0.03920 AFIX 43 H45 2 -0.202005 -0.421241 0.003105 11.00000 -1.20000 AFIX 0 C46 1 -0.116031 -0.264351 -0.027867 11.00000 0.04731 0.05397 = 0.02348 0.00364 -0.00331 -0.00260 AFIX 43 H46 2 -0.186520 -0.280915 -0.058819 11.00000 -1.20000 AFIX 0 C47 1 -0.003318 -0.155513 -0.019914 11.00000 0.04443 0.03912 = 0.02189 0.00221 0.00125 0.01324 AFIX 43 H47 2 0.005618 -0.098359 -0.046131 11.00000 -1.20000 AFIX 0 C48 1 0.095898 -0.131327 0.026707 11.00000 0.03837 0.02293 = 0.02617 -0.00182 -0.00060 0.00794 AFIX 43 H48 2 0.171474 -0.056456 0.032932 11.00000 -1.20000 AFIX 0 C49 1 0.170542 -0.312590 0.161688 11.00000 0.02699 0.02255 = 0.03022 0.00398 -0.00160 0.00518 C50 1 0.106676 -0.328709 0.214308 11.00000 0.04422 0.04030 = 0.03708 0.00644 0.00299 0.02139 AFIX 43 H50 2 0.086989 -0.267114 0.234473 11.00000 -1.20000 AFIX 0 C51 1 0.071210 -0.435336 0.237741 11.00000 0.05102 0.04877 = 0.04683 0.02632 0.00973 0.02354 AFIX 43 H51 2 0.027691 -0.446056 0.274000 11.00000 -1.20000 AFIX 0 C52 1 0.098532 -0.524738 0.208967 11.00000 0.04255 0.02728 = 0.05039 0.01473 -0.00684 0.00830 AFIX 43 H52 2 0.071493 -0.597976 0.224664 11.00000 -1.20000 AFIX 0 C53 1 0.164919 -0.508490 0.157503 11.00000 0.07526 0.02351 = 0.06429 0.00461 0.01158 0.01976 AFIX 43 H53 2 0.186235 -0.569901 0.138009 11.00000 -1.20000 AFIX 0 C54 1 0.200536 -0.404469 0.134140 11.00000 0.07485 0.02407 = 0.05066 0.00160 0.02252 0.01607 AFIX 43 H54 2 0.246666 -0.394304 0.098418 11.00000 -1.20000 AFIX 0 C60 1 0.528549 0.592877 0.144249 11.00000 0.09449 0.24564 = 0.14056 -0.04288 -0.03192 0.02359 AFIX 23 H60A 2 0.472944 0.643989 0.149546 11.00000 -1.20000 H60B 2 0.500204 0.535486 0.173529 11.00000 -1.20000 AFIX 0 CL1 6 0.490596 0.516506 0.070429 11.00000 0.07104 0.12120 = 0.11927 -0.03859 -0.01177 0.03154 CL2 6 0.722633 0.679982 0.152612 11.00000 0.12253 0.14062 = 0.14337 0.00656 -0.01042 0.01527 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM fjl77dbm in P-1 REM R1 = 0.0666 for 9108 Fo > 4sig(Fo) and 0.0945 for all 12471 data REM 667 parameters refined using 0 restraints END WGHT 0.1158 3.5229 REM Highest difference peak 1.412, deepest hole -2.240, 1-sigma level 0.147 Q1 1 0.3252 0.1040 0.2946 11.00000 0.05 1.11 Q2 1 0.4889 0.4028 0.0081 11.00000 0.05 0.93 Q3 1 0.3879 0.2431 0.2924 11.00000 0.05 0.92 Q4 1 0.2791 0.1729 0.2869 11.00000 0.05 0.83 Q5 1 0.2975 0.2230 0.2587 11.00000 0.05 0.77 Q6 1 0.3992 0.1326 0.3266 11.00000 0.05 0.76 Q7 1 0.5054 0.5743 0.0281 11.00000 0.05 0.69 Q8 1 0.4181 0.1743 0.2962 11.00000 0.05 0.65 Q9 1 0.4865 0.0909 0.3735 11.00000 0.05 0.63 Q10 1 0.4806 0.2518 0.2882 11.00000 0.05 0.62 Q11 1 0.0867 -0.0181 0.2636 11.00000 0.05 0.55 Q12 1 -0.0350 -0.1168 0.2407 11.00000 0.05 0.54 Q13 1 0.5804 -0.0961 0.0229 11.00000 0.05 0.54 Q14 1 -0.0810 -0.1381 0.2201 11.00000 0.05 0.52 Q15 1 0.5986 0.3880 0.2937 11.00000 0.05 0.51 Q16 1 0.1267 -0.0526 0.1916 11.00000 0.05 0.50 Q17 1 0.2272 0.0255 0.2524 11.00000 0.05 0.49 Q18 1 0.1793 -0.2461 0.1423 11.00000 0.05 0.48 Q19 1 0.7804 0.3113 0.3389 11.00000 0.05 0.46 Q20 1 0.3422 0.0315 0.3803 11.00000 0.05 0.46 ; 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 Rh6 Rh 0.35168(3) 0.17530(3) 0.292812(15) 0.01952(12) Uani 1 1 d . . . S5 S 0.10908(12) 0.04892(11) 0.28993(5) 0.0251(3) Uani 1 1 d . . . P1 P 0.39482(12) 0.10515(10) 0.37656(5) 0.0203(2) Uani 1 1 d . . . P2 P 0.57198(12) 0.32061(11) 0.28814(5) 0.0232(3) Uani 1 1 d . . . P3 P 0.21023(12) -0.17839(11) 0.12757(5) 0.0242(3) Uani 1 1 d . . . B1 B 0.0081(5) 0.0647(5) 0.2181(2) 0.0267(12) Uani 1 1 d . . . H1B H -0.109(7) 0.059(6) 0.222(3) 0.055(19) Uiso 1 1 d . . . B2 B 0.1656(6) 0.1977(5) 0.2490(2) 0.0236(10) Uani 1 1 d . . . H2B H 0.139(5) 0.262(5) 0.272(2) 0.025(13) Uiso 1 1 d . . . B3 B 0.1287(6) 0.1586(5) 0.1741(2) 0.0231(10) Uani 1 1 d . . . H3B H 0.092(6) 0.209(5) 0.148(2) 0.028(14) Uiso 1 1 d . . . B4 B 0.0764(5) 0.0049(5) 0.1608(2) 0.0230(10) Uani 1 1 d . . . H4B H 0.002(7) -0.052(6) 0.129(3) 0.054(19) Uiso 1 1 d . . . B7 B 0.3111(5) 0.2235(4) 0.2033(2) 0.0167(9) Uani 1 1 d . . . H7B H 0.357(6) 0.281(5) 0.189(2) 0.031(15) Uiso 1 1 d . . . H78B H 0.354(6) 0.132(5) 0.188(2) 0.030(14) Uiso 1 1 d . . . B8 B 0.2567(5) 0.0953(5) 0.1484(2) 0.0216(10) Uani 1 1 d . . . H8B H 0.292(6) 0.106(5) 0.109(3) 0.031(15) Uiso 1 1 d . . . B9 B 0.2076(5) -0.0500(5) 0.1795(2) 0.0221(10) Uani 1 1 d . . . H9B H 0.290(6) -0.036(5) 0.215(3) 0.040(16) Uiso 1 1 d . . . B10 B 0.0545(5) -0.0631(5) 0.2235(2) 0.0232(11) Uani 1 1 d . . . H10B H -0.010(7) -0.149(6) 0.225(3) 0.06(2) Uiso 1 1 d . . . C1 C 0.5631(5) 0.0786(4) 0.3807(2) 0.0253(10) Uani 1 1 d . . . C2 C 0.5932(6) 0.0264(5) 0.3295(3) 0.0334(12) Uani 1 1 d . . . H2 H 0.5295 0.0094 0.2962 0.040 Uiso 1 1 calc R . . C3 C 0.7160(7) -0.0007(5) 0.3274(3) 0.0458(16) Uani 1 1 d . . . H3 H 0.7355 -0.0372 0.2929 0.055 Uiso 1 1 calc R . . C4 C 0.8096(7) 0.0255(7) 0.3754(4) 0.062(2) Uani 1 1 d . . . H4 H 0.8936 0.0069 0.3738 0.074 Uiso 1 1 calc R . . C5 C 0.7824(6) 0.0778(7) 0.4249(3) 0.057(2) Uani 1 1 d . . . H5 H 0.8478 0.0957 0.4578 0.069 Uiso 1 1 calc R . . C6 C 0.6591(5) 0.1055(5) 0.4280(2) 0.0352(12) Uani 1 1 d . . . H6 H 0.6415 0.1428 0.4628 0.042 Uiso 1 1 calc R . . C7 C 0.3893(5) 0.1940(4) 0.4425(2) 0.0237(9) Uani 1 1 d . . . C8 C 0.3594(5) 0.2949(4) 0.4372(2) 0.0285(11) Uani 1 1 d . . . H8 H 0.3445 0.3162 0.3999 0.034 Uiso 1 1 calc R . . C9 C 0.3516(6) 0.3635(5) 0.4863(3) 0.0403(14) Uani 1 1 d . . . H9 H 0.3325 0.4322 0.4824 0.048 Uiso 1 1 calc R . . C10 C 0.3713(6) 0.3325(5) 0.5401(3) 0.0412(15) Uani 1 1 d . . . H10 H 0.3665 0.3799 0.5735 0.049 Uiso 1 1 calc R . . C11 C 0.3980(6) 0.2333(5) 0.5460(2) 0.0412(14) Uani 1 1 d . . . H11 H 0.4110 0.2124 0.5836 0.049 Uiso 1 1 calc R . . C12 C 0.4063(6) 0.1623(5) 0.4976(2) 0.0318(11) Uani 1 1 d . . . H12 H 0.4234 0.0930 0.5023 0.038 Uiso 1 1 calc R . . C13 C 0.2609(5) -0.0382(4) 0.3933(2) 0.0245(10) Uani 1 1 d . . . C14 C 0.1313(5) -0.0428(5) 0.4175(2) 0.0324(11) Uani 1 1 d . . . H14 H 0.1174 0.0278 0.4278 0.039 Uiso 1 1 calc R . . C15 C 0.0238(6) -0.1479(6) 0.4265(3) 0.0442(15) Uani 1 1 d . . . H15 H -0.0640 -0.1493 0.4421 0.053 Uiso 1 1 calc R . . C16 C 0.0432(7) -0.2520(5) 0.4129(3) 0.0477(16) Uani 1 1 d . . . H16 H -0.0310 -0.3246 0.4189 0.057 Uiso 1 1 calc R . . C17 C 0.1722(7) -0.2481(5) 0.3906(3) 0.0534(17) Uani 1 1 d . . . H17 H 0.1879 -0.3185 0.3824 0.064 Uiso 1 1 calc R . . C18 C 0.2797(7) -0.1417(5) 0.3801(3) 0.0413(14) Uani 1 1 d . . . H18 H 0.3666 -0.1406 0.3636 0.050 Uiso 1 1 calc R . . C19 C 0.6571(5) 0.3143(4) 0.2189(2) 0.0287(11) Uani 1 1 d . . . C20 C 0.6781(6) 0.2121(5) 0.1999(3) 0.0401(13) Uani 1 1 d . . . H20 H 0.6494 0.1478 0.2229 0.048 Uiso 1 1 calc R . . C21 C 0.7406(7) 0.2043(6) 0.1476(3) 0.0507(17) Uani 1 1 d . . . H21 H 0.7574 0.1355 0.1361 0.061 Uiso 1 1 calc R . . C22 C 0.7784(6) 0.2924(6) 0.1127(3) 0.0470(16) Uani 1 1 d . . . H22 H 0.8215 0.2860 0.0771 0.056 Uiso 1 1 calc R . . C23 C 0.7528(7) 0.3915(6) 0.1299(3) 0.0541(19) Uani 1 1 d . . . H23 H 0.7763 0.4532 0.1053 0.065 Uiso 1 1 calc R . . C24 C 0.6932(6) 0.4028(5) 0.1825(3) 0.0432(15) Uani 1 1 d . . . H24 H 0.6770 0.4721 0.1936 0.052 Uiso 1 1 calc R . . C25 C 0.7238(5) 0.3448(4) 0.3414(2) 0.0256(10) Uani 1 1 d . . . C26 C 0.8470(5) 0.3196(4) 0.3289(2) 0.0305(11) Uani 1 1 d . . . H26 H 0.8558 0.2883 0.2911 0.037 Uiso 1 1 calc R . . C27 C 0.9552(6) 0.3404(5) 0.3713(3) 0.0397(13) Uani 1 1 d . . . H27 H 1.0385 0.3243 0.3621 0.048 Uiso 1 1 calc R . . C28 C 0.9439(6) 0.3838(6) 0.4263(3) 0.0433(15) Uani 1 1 d . . . H28 H 1.0182 0.3965 0.4553 0.052 Uiso 1 1 calc R . . C29 C 0.8231(6) 0.4089(5) 0.4395(2) 0.0382(13) Uani 1 1 d . . . H29 H 0.8147 0.4386 0.4776 0.046 Uiso 1 1 calc R . . C30 C 0.7143(5) 0.3911(4) 0.3973(2) 0.0298(11) Uani 1 1 d . . . H30 H 0.6332 0.4104 0.4065 0.036 Uiso 1 1 calc R . . C31 C 0.5691(5) 0.4685(4) 0.2950(2) 0.0268(10) Uani 1 1 d . . . C32 C 0.6973(6) 0.5683(5) 0.3002(2) 0.0358(12) Uani 1 1 d . . . H32 H 0.7880 0.5599 0.3018 0.043 Uiso 1 1 calc R . . C33 C 0.6933(7) 0.6793(5) 0.3031(2) 0.0400(14) Uani 1 1 d . . . H33 H 0.7808 0.7462 0.3067 0.048 Uiso 1 1 calc R . . C34 C 0.5613(7) 0.6922(5) 0.3008(3) 0.0450(15) Uani 1 1 d . . . H34 H 0.5584 0.7680 0.3020 0.054 Uiso 1 1 calc R . . C35 C 0.4333(7) 0.5943(5) 0.2968(3) 0.0477(16) Uani 1 1 d . . . H35 H 0.3429 0.6033 0.2961 0.057 Uiso 1 1 calc R . . C36 C 0.4370(6) 0.4835(5) 0.2937(3) 0.0377(13) Uani 1 1 d . . . H36 H 0.3490 0.4171 0.2907 0.045 Uiso 1 1 calc R . . C37 C 0.3910(5) -0.1494(4) 0.1013(2) 0.0326(12) Uani 1 1 d . . . C38 C 0.4167(8) -0.1583(8) 0.0444(3) 0.068(2) Uani 1 1 d . . . H38 H 0.3410 -0.1725 0.0159 0.082 Uiso 1 1 calc R . . C39 C 0.5565(10) -0.1465(10) 0.0274(4) 0.087(3) Uani 1 1 d . . . H39 H 0.5718 -0.1567 -0.0126 0.105 Uiso 1 1 calc R . . C40 C 0.6681(8) -0.1212(6) 0.0660(4) 0.063(2) Uani 1 1 d . . . H40 H 0.7622 -0.1104 0.0539 0.076 Uiso 1 1 calc R . . C41 C 0.6424(7) -0.1114(8) 0.1237(4) 0.084(3) Uani 1 1 d . . . H41 H 0.7193 -0.0954 0.1519 0.101 Uiso 1 1 calc R . . C42 C 0.5053(6) -0.1247(8) 0.1414(3) 0.073(3) Uani 1 1 d . . . H42 H 0.4900 -0.1166 0.1815 0.087 Uiso 1 1 calc R . . C43 C 0.0858(5) -0.2154(5) 0.0643(2) 0.0307(11) Uani 1 1 d . . . C44 C -0.0226(8) -0.3244(6) 0.0548(3) 0.064(2) Uani 1 1 d . . . H44 H -0.0279 -0.3837 0.0793 0.077 Uiso 1 1 calc R . . C45 C -0.1250(9) -0.3470(7) 0.0088(3) 0.083(3) Uani 1 1 d . . . H45 H -0.2020 -0.4212 0.0031 0.099 Uiso 1 1 calc R . . C46 C -0.1160(7) -0.2644(6) -0.0279(2) 0.0480(17) Uani 1 1 d . . . H46 H -0.1865 -0.2809 -0.0588 0.058 Uiso 1 1 calc R . . C47 C -0.0033(6) -0.1555(5) -0.0199(2) 0.0359(12) Uani 1 1 d . . . H47 H 0.0056 -0.0984 -0.0461 0.043 Uiso 1 1 calc R . . C48 C 0.0959(6) -0.1313(4) 0.0267(2) 0.0305(11) Uani 1 1 d . . . H48 H 0.1715 -0.0565 0.0329 0.037 Uiso 1 1 calc R . . C49 C 0.1705(5) -0.3126(4) 0.1617(2) 0.0278(10) Uani 1 1 d . . . C50 C 0.1067(6) -0.3287(5) 0.2143(3) 0.0388(13) Uani 1 1 d . . . H50 H 0.0870 -0.2671 0.2345 0.047 Uiso 1 1 calc R . . C51 C 0.0712(7) -0.4353(6) 0.2377(3) 0.0462(15) Uani 1 1 d . . . H51 H 0.0277 -0.4461 0.2740 0.055 Uiso 1 1 calc R . . C52 C 0.0985(6) -0.5247(5) 0.2090(3) 0.0410(14) Uani 1 1 d . . . H52 H 0.0715 -0.5980 0.2247 0.049 Uiso 1 1 calc R . . C53 C 0.1649(8) -0.5085(5) 0.1575(3) 0.0539(18) Uani 1 1 d . . . H53 H 0.1862 -0.5699 0.1380 0.065 Uiso 1 1 calc R . . C54 C 0.2005(8) -0.4045(5) 0.1341(3) 0.0505(17) Uani 1 1 d . . . H54 H 0.2467 -0.3943 0.0984 0.061 Uiso 1 1 calc R . . C60 C 0.5285(14) 0.5929(17) 0.1442(7) 0.176(8) Uani 1 1 d . . . H60A H 0.4729 0.6440 0.1495 0.211 Uiso 1 1 calc R . . H60B H 0.5002 0.5355 0.1735 0.211 Uiso 1 1 calc R . . Cl1 Cl 0.4906(3) 0.5165(3) 0.07043(14) 0.1082(10) Uani 1 1 d . . . Cl2 Cl 0.7226(4) 0.6800(4) 0.15261(18) 0.1462(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh6 0.02137(17) 0.02188(19) 0.01542(18) -0.00008(13) 0.00155(12) 0.00859(13) S5 0.0225(5) 0.0351(6) 0.0182(5) 0.0034(5) 0.0025(4) 0.0112(5) P1 0.0226(5) 0.0214(5) 0.0167(5) -0.0003(5) 0.0009(4) 0.0084(4) P2 0.0255(5) 0.0216(6) 0.0204(6) -0.0023(5) 0.0042(4) 0.0070(5) P3 0.0255(5) 0.0204(6) 0.0229(6) -0.0006(5) 0.0023(4) 0.0048(5) B1 0.022(2) 0.037(3) 0.020(3) 0.003(2) 0.0024(19) 0.010(2) B2 0.031(3) 0.026(3) 0.018(2) 0.002(2) 0.0011(19) 0.016(2) B3 0.032(3) 0.023(3) 0.017(2) 0.004(2) 0.0000(19) 0.013(2) B4 0.021(2) 0.027(3) 0.020(2) -0.001(2) -0.0027(18) 0.009(2) B7 0.022(2) 0.014(2) 0.014(2) 0.0032(18) 0.0006(17) 0.0053(18) B8 0.026(2) 0.025(3) 0.016(2) 0.002(2) 0.0053(18) 0.011(2) B9 0.023(2) 0.025(3) 0.017(2) -0.001(2) -0.0001(18) 0.0082(19) B10 0.024(2) 0.026(3) 0.019(2) 0.003(2) 0.0022(18) 0.009(2) C1 0.023(2) 0.025(2) 0.031(3) 0.007(2) 0.0064(18) 0.0103(18) C2 0.036(3) 0.028(3) 0.038(3) 0.009(2) 0.013(2) 0.012(2) C3 0.050(3) 0.040(3) 0.063(4) 0.028(3) 0.036(3) 0.030(3) C4 0.040(3) 0.082(5) 0.090(6) 0.057(5) 0.037(4) 0.040(3) C5 0.032(3) 0.085(5) 0.068(5) 0.052(4) 0.011(3) 0.028(3) C6 0.027(2) 0.045(3) 0.033(3) 0.019(2) 0.003(2) 0.011(2) C7 0.024(2) 0.022(2) 0.023(2) -0.0002(19) 0.0030(17) 0.0065(17) C8 0.030(2) 0.028(2) 0.026(2) 0.001(2) 0.0073(18) 0.0102(19) C9 0.041(3) 0.028(3) 0.047(3) -0.007(3) 0.017(2) 0.009(2) C10 0.051(3) 0.030(3) 0.033(3) -0.009(2) 0.017(2) 0.006(2) C11 0.053(3) 0.039(3) 0.021(3) -0.004(2) 0.009(2) 0.006(3) C12 0.041(3) 0.029(3) 0.021(2) -0.001(2) 0.005(2) 0.009(2) C13 0.028(2) 0.023(2) 0.020(2) 0.0023(19) -0.0023(17) 0.0069(18) C14 0.026(2) 0.030(3) 0.038(3) 0.008(2) 0.001(2) 0.007(2) C15 0.026(2) 0.050(4) 0.047(4) 0.013(3) 0.000(2) 0.002(2) C16 0.052(3) 0.030(3) 0.046(4) 0.013(3) -0.003(3) -0.003(3) C17 0.058(4) 0.025(3) 0.070(5) 0.006(3) 0.011(3) 0.008(3) C18 0.046(3) 0.029(3) 0.046(3) 0.002(3) 0.008(3) 0.011(2) C19 0.025(2) 0.034(3) 0.023(2) -0.004(2) 0.0025(18) 0.007(2) C20 0.049(3) 0.045(3) 0.033(3) -0.006(3) 0.007(2) 0.026(3) C21 0.055(4) 0.064(4) 0.037(3) -0.021(3) 0.005(3) 0.032(3) C22 0.038(3) 0.065(4) 0.029(3) -0.011(3) 0.010(2) 0.011(3) C23 0.055(4) 0.047(4) 0.038(3) 0.004(3) 0.021(3) -0.008(3) C24 0.048(3) 0.032(3) 0.038(3) -0.003(3) 0.014(3) 0.002(2) C25 0.024(2) 0.023(2) 0.024(2) 0.0000(19) 0.0026(17) 0.0026(17) C26 0.031(2) 0.030(3) 0.028(3) 0.002(2) 0.0050(19) 0.009(2) C27 0.030(2) 0.051(3) 0.037(3) 0.001(3) 0.003(2) 0.014(2) C28 0.029(3) 0.055(4) 0.037(3) 0.001(3) -0.009(2) 0.007(2) C29 0.039(3) 0.041(3) 0.023(3) -0.006(2) -0.001(2) 0.004(2) C30 0.030(2) 0.025(2) 0.028(3) -0.002(2) 0.0046(19) 0.0038(19) C31 0.038(2) 0.024(2) 0.018(2) -0.0011(19) 0.0042(18) 0.011(2) C32 0.040(3) 0.029(3) 0.035(3) 0.000(2) 0.009(2) 0.009(2) C33 0.059(3) 0.025(3) 0.029(3) -0.003(2) 0.008(2) 0.009(2) C34 0.070(4) 0.029(3) 0.036(3) -0.009(3) -0.004(3) 0.022(3) C35 0.057(4) 0.038(3) 0.053(4) -0.017(3) -0.011(3) 0.028(3) C36 0.041(3) 0.031(3) 0.039(3) -0.012(2) -0.006(2) 0.014(2) C37 0.032(2) 0.022(2) 0.039(3) -0.005(2) 0.012(2) 0.0058(19) C38 0.064(4) 0.116(7) 0.043(4) 0.020(4) 0.018(3) 0.053(5) C39 0.078(6) 0.141(9) 0.070(6) 0.036(6) 0.047(5) 0.065(6) C40 0.043(3) 0.050(4) 0.093(6) 0.000(4) 0.031(4) 0.014(3) C41 0.027(3) 0.096(6) 0.103(7) -0.054(6) 0.000(3) 0.005(3) C42 0.028(3) 0.098(6) 0.069(5) -0.050(5) 0.002(3) 0.009(3) C43 0.031(2) 0.029(3) 0.023(2) -0.002(2) -0.0001(19) 0.002(2) C44 0.072(5) 0.046(4) 0.036(3) 0.013(3) -0.015(3) -0.020(3) C45 0.082(5) 0.061(5) 0.048(4) 0.019(4) -0.028(4) -0.039(4) C46 0.047(3) 0.054(4) 0.023(3) 0.004(3) -0.003(2) -0.003(3) C47 0.044(3) 0.039(3) 0.022(2) 0.002(2) 0.001(2) 0.013(2) C48 0.038(3) 0.023(2) 0.026(3) -0.002(2) -0.001(2) 0.008(2) C49 0.027(2) 0.023(2) 0.030(3) 0.004(2) -0.0016(18) 0.0052(18) C50 0.044(3) 0.040(3) 0.037(3) 0.006(3) 0.003(2) 0.021(3) C51 0.051(3) 0.049(4) 0.047(4) 0.026(3) 0.010(3) 0.024(3) C52 0.043(3) 0.027(3) 0.050(4) 0.015(3) -0.007(3) 0.008(2) C53 0.075(5) 0.024(3) 0.064(5) 0.005(3) 0.012(4) 0.020(3) C54 0.075(4) 0.024(3) 0.051(4) 0.002(3) 0.023(3) 0.016(3) C60 0.094(9) 0.25(2) 0.141(13) -0.043(13) -0.032(9) 0.024(11) Cl1 0.0710(14) 0.121(2) 0.119(2) -0.0386(19) -0.0118(14) 0.0315(14) Cl2 0.123(3) 0.141(3) 0.143(3) 0.007(3) -0.010(2) 0.015(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 Rh6 B2 2.219(6) . ? Rh6 P2 2.2726(15) . ? Rh6 B7 2.276(5) . ? Rh6 P1 2.2872(16) . ? Rh6 S5 2.3364(15) . ? S5 B10 1.916(5) . ? S5 B1 1.992(6) . ? S5 B2 2.035(6) . ? P1 C7 1.830(5) . ? P1 C1 1.831(5) . ? P1 C13 1.857(5) . ? P2 C19 1.841(5) . ? P2 C31 1.841(5) . ? P2 C25 1.855(5) . ? P3 C49 1.811(5) . ? P3 C43 1.818(5) . ? P3 C37 1.829(5) . ? P3 B9 1.929(5) . ? B1 B3 1.741(8) . ? B1 B4 1.745(8) . ? B1 B10 1.822(9) . ? B1 B2 1.881(8) . ? B1 H1B 1.15(7) . ? B2 B7 1.761(7) . ? B2 B3 1.762(8) . ? B2 H2B 1.05(5) . ? B3 B4 1.778(8) . ? B3 B7 1.787(7) . ? B3 B8 1.821(8) . ? B3 H3B 1.06(6) . ? B4 B10 1.715(8) . ? B4 B9 1.750(8) . ? B4 B8 1.771(7) . ? B4 H4B 1.05(7) . ? B7 B8 1.858(7) . ? B7 H7B 0.79(6) . ? B7 H78B 1.38(6) . ? B8 B9 1.888(8) . ? B8 H78B 1.25(5) . ? B8 H8B 0.98(6) . ? B9 B10 1.819(7) . ? B9 H9B 1.11(6) . ? B10 H10B 1.02(7) . ? C1 C6 1.379(7) . ? C1 C2 1.400(7) . ? C2 C3 1.388(8) . ? C2 H2 0.9500 . ? C3 C4 1.376(10) . ? C3 H3 0.9500 . ? C4 C5 1.358(11) . ? C4 H4 0.9500 . ? C5 C6 1.399(8) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.393(7) . ? C7 C8 1.404(7) . ? C8 C9 1.391(7) . ? C8 H8 0.9500 . ? C9 C10 1.366(9) . ? C9 H9 0.9500 . ? C10 C11 1.370(9) . ? C10 H10 0.9500 . ? C11 C12 1.396(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.379(7) . ? C13 C14 1.403(7) . ? C14 C15 1.378(7) . ? C14 H14 0.9500 . ? C15 C16 1.389(9) . ? C15 H15 0.9500 . ? C16 C17 1.383(9) . ? C16 H16 0.9500 . ? C17 C18 1.397(8) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.382(8) . ? C19 C20 1.401(7) . ? C20 C21 1.388(8) . ? C20 H20 0.9500 . ? C21 C22 1.355(10) . ? C21 H21 0.9500 . ? C22 C23 1.379(10) . ? C22 H22 0.9500 . ? C23 C24 1.389(8) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.397(7) . ? C25 C26 1.408(7) . ? C26 C27 1.383(8) . ? C26 H26 0.9500 . ? C27 C28 1.371(8) . ? C27 H27 0.9500 . ? C28 C29 1.388(8) . ? C28 H28 0.9500 . ? C29 C30 1.391(7) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.400(8) . ? C31 C32 1.403(7) . ? C32 C33 1.388(8) . ? C32 H32 0.9500 . ? C33 C34 1.386(9) . ? C33 H33 0.9500 . ? C34 C35 1.390(9) . ? C34 H34 0.9500 . ? C35 C36 1.385(8) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.355(9) . ? C37 C42 1.383(9) . ? C38 C39 1.414(10) . ? C38 H38 0.9500 . ? C39 C40 1.342(12) . ? C39 H39 0.9500 . ? C40 C41 1.371(12) . ? C40 H40 0.9500 . ? C41 C42 1.390(9) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.377(7) . ? C43 C48 1.387(8) . ? C44 C45 1.400(9) . ? C44 H44 0.9500 . ? C45 C46 1.362(10) . ? C45 H45 0.9500 . ? C46 C47 1.392(8) . ? C46 H46 0.9500 . ? C47 C48 1.388(7) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.382(8) . ? C49 C54 1.396(8) . ? C50 C51 1.393(9) . ? C50 H50 0.9500 . ? C51 C52 1.367(9) . ? C51 H51 0.9500 . ? C52 C53 1.369(9) . ? C52 H52 0.9500 . ? C53 C54 1.363(9) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C60 Cl2 1.828(13) . ? C60 Cl1 1.852(15) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag B2 Rh6 P2 116.67(15) . . ? B2 Rh6 B7 46.12(18) . . ? P2 Rh6 B7 83.61(12) . . ? B2 Rh6 P1 136.87(14) . . ? P2 Rh6 P1 98.48(5) . . ? B7 Rh6 P1 172.35(13) . . ? B2 Rh6 S5 53.01(15) . . ? P2 Rh6 S5 169.57(5) . . ? B7 Rh6 S5 88.49(12) . . ? P1 Rh6 S5 90.24(5) . . ? B10 S5 B1 55.6(3) . . ? B10 S5 B2 99.0(2) . . ? B1 S5 B2 55.7(2) . . ? B10 S5 Rh6 113.05(16) . . ? B1 S5 Rh6 109.47(16) . . ? B2 S5 Rh6 60.54(15) . . ? C7 P1 C1 107.9(2) . . ? C7 P1 C13 99.5(2) . . ? C1 P1 C13 101.1(2) . . ? C7 P1 Rh6 114.28(18) . . ? C1 P1 Rh6 115.28(16) . . ? C13 P1 Rh6 116.88(16) . . ? C19 P2 C31 103.4(2) . . ? C19 P2 C25 101.8(2) . . ? C31 P2 C25 98.7(2) . . ? C19 P2 Rh6 113.74(15) . . ? C31 P2 Rh6 114.30(17) . . ? C25 P2 Rh6 122.23(16) . . ? C49 P3 C43 105.9(2) . . ? C49 P3 C37 103.1(2) . . ? C43 P3 C37 107.1(2) . . ? C49 P3 B9 113.6(2) . . ? C43 P3 B9 114.9(2) . . ? C37 P3 B9 111.3(2) . . ? B3 B1 B4 61.3(3) . . ? B3 B1 B10 109.1(4) . . ? B4 B1 B10 57.4(3) . . ? B3 B1 B2 58.1(3) . . ? B4 B1 B2 105.0(3) . . ? B10 B1 B2 108.5(4) . . ? B3 B1 S5 111.2(3) . . ? B4 B1 S5 106.3(3) . . ? B10 B1 S5 60.1(3) . . ? B2 B1 S5 63.3(2) . . ? B3 B1 H1B 123(3) . . ? B4 B1 H1B 127(3) . . ? B10 B1 H1B 121(3) . . ? B2 B1 H1B 121(3) . . ? S5 B1 H1B 117(3) . . ? B7 B2 B3 60.9(3) . . ? B7 B2 B1 109.3(4) . . ? B3 B2 B1 57.0(3) . . ? B7 B2 S5 115.7(3) . . ? B3 B2 S5 108.4(3) . . ? B1 B2 S5 61.0(3) . . ? B7 B2 Rh6 68.7(2) . . ? B3 B2 Rh6 119.9(3) . . ? B1 B2 Rh6 119.1(3) . . ? S5 B2 Rh6 66.46(17) . . ? B7 B2 H2B 125(3) . . ? B3 B2 H2B 125(3) . . ? B1 B2 H2B 116(3) . . ? S5 B2 H2B 112(3) . . ? Rh6 B2 H2B 110(3) . . ? B1 B3 B2 64.9(3) . . ? B1 B3 B4 59.4(3) . . ? B2 B3 B4 108.7(4) . . ? B1 B3 B7 114.7(4) . . ? B2 B3 B7 59.5(3) . . ? B4 B3 B7 110.2(4) . . ? B1 B3 B8 109.5(4) . . ? B2 B3 B8 107.8(4) . . ? B4 B3 B8 58.9(3) . . ? B7 B3 B8 62.0(3) . . ? B1 B3 H3B 119(3) . . ? B2 B3 H3B 121(3) . . ? B4 B3 H3B 124(3) . . ? B7 B3 H3B 117(3) . . ? B8 B3 H3B 122(3) . . ? B10 B4 B1 63.5(3) . . ? B10 B4 B9 63.3(3) . . ? B1 B4 B9 116.1(4) . . ? B10 B4 B8 115.2(4) . . ? B1 B4 B8 111.6(4) . . ? B9 B4 B8 64.8(3) . . ? B10 B4 B3 112.4(4) . . ? B1 B4 B3 59.2(3) . . ? B9 B4 B3 115.6(4) . . ? B8 B4 B3 61.7(3) . . ? B10 B4 H4B 108(4) . . ? B1 B4 H4B 118(4) . . ? B9 B4 H4B 110(4) . . ? B8 B4 H4B 125(4) . . ? B3 B4 H4B 128(4) . . ? B2 B7 B3 59.5(3) . . ? B2 B7 B8 106.1(3) . . ? B3 B7 B8 59.9(3) . . ? B2 B7 Rh6 65.2(2) . . ? B3 B7 Rh6 115.9(3) . . ? B8 B7 Rh6 111.7(3) . . ? B2 B7 H7B 130(4) . . ? B3 B7 H7B 113(4) . . ? B8 B7 H7B 110(4) . . ? Rh6 B7 H7B 127(4) . . ? B2 B7 H78B 118(2) . . ? B3 B7 H78B 98(2) . . ? Rh6 B7 H78B 80(2) . . ? H7B B7 H78B 112(5) . . ? B4 B8 B3 59.3(3) . . ? B4 B8 B7 107.3(3) . . ? B3 B8 B7 58.1(3) . . ? B4 B8 B9 57.1(3) . . ? B3 B8 B9 107.3(3) . . ? B7 B8 B9 114.7(4) . . ? B4 B8 H78B 122(2) . . ? B3 B8 H78B 102(3) . . ? B7 B8 H78B 48(3) . . ? B9 B8 H78B 85(3) . . ? B4 B8 H8B 122(3) . . ? B3 B8 H8B 120(3) . . ? B7 B8 H8B 119(3) . . ? B9 B8 H8B 121(3) . . ? H78B B8 H8B 114(4) . . ? B4 B9 B10 57.4(3) . . ? B4 B9 B8 58.1(3) . . ? B10 B9 B8 105.1(4) . . ? B4 B9 P3 114.6(3) . . ? B10 B9 P3 121.8(3) . . ? B8 B9 P3 116.5(3) . . ? B4 B9 H9B 138(3) . . ? B10 B9 H9B 98(3) . . ? B8 B9 H9B 106(3) . . ? P3 B9 H9B 107(3) . . ? B4 B10 B9 59.3(3) . . ? B4 B10 B1 59.0(3) . . ? B9 B10 B1 109.1(4) . . ? B4 B10 S5 110.9(3) . . ? B9 B10 S5 111.7(3) . . ? B1 B10 S5 64.3(3) . . ? B4 B10 H10B 123(4) . . ? B9 B10 H10B 111(4) . . ? B1 B10 H10B 130(4) . . ? S5 B10 H10B 123(4) . . ? C6 C1 C2 119.0(5) . . ? C6 C1 P1 126.5(4) . . ? C2 C1 P1 114.5(4) . . ? C3 C2 C1 120.1(6) . . ? C3 C2 H2 119.9 . . ? C1 C2 H2 119.9 . . ? C4 C3 C2 120.0(6) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C5 C4 C3 120.3(6) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C4 C5 C6 120.7(6) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? C1 C6 C5 119.9(6) . . ? C1 C6 H6 120.1 . . ? C5 C6 H6 120.1 . . ? C12 C7 C8 118.9(4) . . ? C12 C7 P1 122.5(4) . . ? C8 C7 P1 118.5(4) . . ? C9 C8 C7 120.3(5) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C10 C9 C8 120.1(6) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C9 C10 C11 120.3(5) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C10 C11 C12 121.1(6) . . ? C10 C11 H11 119.5 . . ? C12 C11 H11 119.5 . . ? C7 C12 C11 119.3(6) . . ? C7 C12 H12 120.4 . . ? C11 C12 H12 120.4 . . ? C18 C13 C14 118.3(5) . . ? C18 C13 P1 122.6(4) . . ? C14 C13 P1 118.9(4) . . ? C15 C14 C13 121.1(5) . . ? C15 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C14 C15 C16 120.4(6) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C17 C16 C15 118.9(5) . . ? C17 C16 H16 120.5 . . ? C15 C16 H16 120.5 . . ? C16 C17 C18 120.7(6) . . ? C16 C17 H17 119.6 . . ? C18 C17 H17 119.6 . . ? C13 C18 C17 120.6(6) . . ? C13 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C24 C19 C20 117.6(5) . . ? C24 C19 P2 123.2(4) . . ? C20 C19 P2 119.0(4) . . ? C21 C20 C19 120.3(6) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C22 C21 C20 121.6(6) . . ? C22 C21 H21 119.2 . . ? C20 C21 H21 119.2 . . ? C21 C22 C23 118.5(5) . . ? C21 C22 H22 120.7 . . ? C23 C22 H22 120.7 . . ? C22 C23 C24 121.1(6) . . ? C22 C23 H23 119.4 . . ? C24 C23 H23 119.4 . . ? C19 C24 C23 120.7(6) . . ? C19 C24 H24 119.7 . . ? C23 C24 H24 119.7 . . ? C30 C25 C26 118.4(5) . . ? C30 C25 P2 117.4(4) . . ? C26 C25 P2 124.2(4) . . ? C27 C26 C25 120.3(5) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C28 C27 C26 121.0(5) . . ? C28 C27 H27 119.5 . . ? C26 C27 H27 119.5 . . ? C27 C28 C29 119.5(5) . . ? C27 C28 H28 120.3 . . ? C29 C28 H28 120.3 . . ? C28 C29 C30 120.6(5) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C29 C30 C25 120.2(5) . . ? C29 C30 H30 119.9 . . ? C25 C30 H30 119.9 . . ? C36 C31 C32 118.3(5) . . ? C36 C31 P2 120.0(4) . . ? C32 C31 P2 121.6(4) . . ? C33 C32 C31 120.9(5) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C34 C33 C32 119.9(5) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C33 C34 C35 120.0(6) . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C36 C35 C34 120.2(6) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C31 120.7(5) . . ? C35 C36 H36 119.7 . . ? C31 C36 H36 119.7 . . ? C38 C37 C42 118.3(6) . . ? C38 C37 P3 123.0(5) . . ? C42 C37 P3 118.6(5) . . ? C37 C38 C39 120.0(8) . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C40 C39 C38 121.9(8) . . ? C40 C39 H39 119.0 . . ? C38 C39 H39 119.0 . . ? C39 C40 C41 118.1(7) . . ? C39 C40 H40 121.0 . . ? C41 C40 H40 121.0 . . ? C40 C41 C42 120.9(8) . . ? C40 C41 H41 119.6 . . ? C42 C41 H41 119.6 . . ? C37 C42 C41 120.8(7) . . ? C37 C42 H42 119.6 . . ? C41 C42 H42 119.6 . . ? C44 C43 C48 119.7(5) . . ? C44 C43 P3 120.6(5) . . ? C48 C43 P3 119.7(4) . . ? C43 C44 C45 119.4(6) . . ? C43 C44 H44 120.3 . . ? C45 C44 H44 120.3 . . ? C46 C45 C44 121.0(6) . . ? C46 C45 H45 119.5 . . ? C44 C45 H45 119.5 . . ? C45 C46 C47 119.9(6) . . ? C45 C46 H46 120.1 . . ? C47 C46 H46 120.1 . . ? C48 C47 C46 119.3(6) . . ? C48 C47 H47 120.3 . . ? C46 C47 H47 120.3 . . ? C43 C48 C47 120.7(5) . . ? C43 C48 H48 119.7 . . ? C47 C48 H48 119.7 . . ? C50 C49 C54 118.2(5) . . ? C50 C49 P3 121.7(4) . . ? C54 C49 P3 120.1(4) . . ? C49 C50 C51 119.9(6) . . ? C49 C50 H50 120.0 . . ? C51 C50 H50 120.0 . . ? C52 C51 C50 120.5(6) . . ? C52 C51 H51 119.7 . . ? C50 C51 H51 119.7 . . ? C51 C52 C53 119.9(6) . . ? C51 C52 H52 120.1 . . ? C53 C52 H52 120.1 . . ? C54 C53 C52 120.2(6) . . ? C54 C53 H53 119.9 . . ? C52 C53 H53 119.9 . . ? C53 C54 C49 121.3(6) . . ? C53 C54 H54 119.4 . . ? C49 C54 H54 119.4 . . ? Cl2 C60 Cl1 107.6(8) . . ? Cl2 C60 H60A 110.2 . . ? Cl1 C60 H60A 110.2 . . ? Cl2 C60 H60B 110.2 . . ? Cl1 C60 H60B 110.2 . . ? H60A C60 H60B 108.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B2 Rh6 S5 B10 87.4(3) . . . . ? P2 Rh6 S5 B10 96.2(3) . . . . ? B7 Rh6 S5 B10 55.5(2) . . . . ? P1 Rh6 S5 B10 -117.0(2) . . . . ? B2 Rh6 S5 B1 27.5(3) . . . . ? P2 Rh6 S5 B1 36.3(3) . . . . ? B7 Rh6 S5 B1 -4.4(2) . . . . ? P1 Rh6 S5 B1 -176.87(19) . . . . ? P2 Rh6 S5 B2 8.7(3) . . . . ? B7 Rh6 S5 B2 -32.0(2) . . . . ? P1 Rh6 S5 B2 155.58(18) . . . . ? B2 Rh6 P1 C7 -67.9(3) . . . . ? P2 Rh6 P1 C7 77.49(16) . . . . ? S5 Rh6 P1 C7 -96.77(16) . . . . ? B2 Rh6 P1 C1 166.2(3) . . . . ? P2 Rh6 P1 C1 -48.38(18) . . . . ? S5 Rh6 P1 C1 137.36(18) . . . . ? B2 Rh6 P1 C13 47.7(3) . . . . ? P2 Rh6 P1 C13 -166.97(18) . . . . ? S5 Rh6 P1 C13 18.77(18) . . . . ? B2 Rh6 P2 C19 -79.4(3) . . . . ? B7 Rh6 P2 C19 -46.2(2) . . . . ? P1 Rh6 P2 C19 126.4(2) . . . . ? S5 Rh6 P2 C19 -87.2(3) . . . . ? B2 Rh6 P2 C31 39.0(2) . . . . ? B7 Rh6 P2 C31 72.2(2) . . . . ? P1 Rh6 P2 C31 -115.21(18) . . . . ? S5 Rh6 P2 C31 31.2(3) . . . . ? B2 Rh6 P2 C25 157.8(2) . . . . ? B7 Rh6 P2 C25 -169.0(2) . . . . ? P1 Rh6 P2 C25 3.60(19) . . . . ? S5 Rh6 P2 C25 150.0(3) . . . . ? B10 S5 B1 B3 -100.4(4) . . . . ? B2 S5 B1 B3 33.9(3) . . . . ? Rh6 S5 B1 B3 4.7(4) . . . . ? B10 S5 B1 B4 -35.4(3) . . . . ? B2 S5 B1 B4 98.9(4) . . . . ? Rh6 S5 B1 B4 69.7(3) . . . . ? B2 S5 B1 B10 134.3(3) . . . . ? Rh6 S5 B1 B10 105.1(2) . . . . ? B10 S5 B1 B2 -134.3(3) . . . . ? Rh6 S5 B1 B2 -29.2(2) . . . . ? B3 B1 B2 B7 -32.8(4) . . . . ? B4 B1 B2 B7 8.4(5) . . . . ? B10 B1 B2 B7 68.5(5) . . . . ? S5 B1 B2 B7 109.4(4) . . . . ? B4 B1 B2 B3 41.2(4) . . . . ? B10 B1 B2 B3 101.4(4) . . . . ? S5 B1 B2 B3 142.2(4) . . . . ? B3 B1 B2 S5 -142.2(4) . . . . ? B4 B1 B2 S5 -101.0(4) . . . . ? B10 B1 B2 S5 -40.9(3) . . . . ? B3 B1 B2 Rh6 -108.6(4) . . . . ? B4 B1 B2 Rh6 -67.3(5) . . . . ? B10 B1 B2 Rh6 -7.2(5) . . . . ? S5 B1 B2 Rh6 33.7(3) . . . . ? B10 S5 B2 B7 -62.0(4) . . . . ? B1 S5 B2 B7 -98.7(4) . . . . ? Rh6 S5 B2 B7 49.4(3) . . . . ? B10 S5 B2 B3 3.9(4) . . . . ? B1 S5 B2 B3 -32.8(3) . . . . ? Rh6 S5 B2 B3 115.3(3) . . . . ? B10 S5 B2 B1 36.7(3) . . . . ? Rh6 S5 B2 B1 148.1(3) . . . . ? B10 S5 B2 Rh6 -111.44(18) . . . . ? B1 S5 B2 Rh6 -148.1(3) . . . . ? P2 Rh6 B2 B7 49.0(3) . . . . ? P1 Rh6 B2 B7 -169.96(18) . . . . ? S5 Rh6 B2 B7 -132.8(3) . . . . ? P2 Rh6 B2 B3 83.3(4) . . . . ? B7 Rh6 B2 B3 34.3(3) . . . . ? P1 Rh6 B2 B3 -135.6(3) . . . . ? S5 Rh6 B2 B3 -98.4(4) . . . . ? P2 Rh6 B2 B1 149.8(3) . . . . ? B7 Rh6 B2 B1 100.8(4) . . . . ? P1 Rh6 B2 B1 -69.1(4) . . . . ? S5 Rh6 B2 B1 -31.9(3) . . . . ? P2 Rh6 B2 S5 -178.24(6) . . . . ? B7 Rh6 B2 S5 132.8(3) . . . . ? P1 Rh6 B2 S5 -37.2(2) . . . . ? B4 B1 B3 B2 -133.5(4) . . . . ? B10 B1 B3 B2 -100.4(4) . . . . ? S5 B1 B3 B2 -36.0(3) . . . . ? B10 B1 B3 B4 33.1(3) . . . . ? B2 B1 B3 B4 133.5(4) . . . . ? S5 B1 B3 B4 97.5(4) . . . . ? B4 B1 B3 B7 -99.8(4) . . . . ? B10 B1 B3 B7 -66.7(5) . . . . ? B2 B1 B3 B7 33.7(4) . . . . ? S5 B1 B3 B7 -2.3(5) . . . . ? B4 B1 B3 B8 -32.4(3) . . . . ? B10 B1 B3 B8 0.6(5) . . . . ? B2 B1 B3 B8 101.1(4) . . . . ? S5 B1 B3 B8 65.1(4) . . . . ? B7 B2 B3 B1 144.2(4) . . . . ? S5 B2 B3 B1 34.4(3) . . . . ? Rh6 B2 B3 B1 107.3(4) . . . . ? B7 B2 B3 B4 102.9(4) . . . . ? B1 B2 B3 B4 -41.3(4) . . . . ? S5 B2 B3 B4 -6.9(4) . . . . ? Rh6 B2 B3 B4 66.0(4) . . . . ? B1 B2 B3 B7 -144.2(4) . . . . ? S5 B2 B3 B7 -109.8(3) . . . . ? Rh6 B2 B3 B7 -36.9(3) . . . . ? B7 B2 B3 B8 40.5(3) . . . . ? B1 B2 B3 B8 -103.7(4) . . . . ? S5 B2 B3 B8 -69.3(4) . . . . ? Rh6 B2 B3 B8 3.6(5) . . . . ? B3 B1 B4 B10 142.3(4) . . . . ? B2 B1 B4 B10 102.7(4) . . . . ? S5 B1 B4 B10 36.6(3) . . . . ? B3 B1 B4 B9 105.6(4) . . . . ? B10 B1 B4 B9 -36.7(4) . . . . ? B2 B1 B4 B9 66.0(5) . . . . ? S5 B1 B4 B9 -0.1(5) . . . . ? B3 B1 B4 B8 34.0(4) . . . . ? B10 B1 B4 B8 -108.3(4) . . . . ? B2 B1 B4 B8 -5.6(5) . . . . ? S5 B1 B4 B8 -71.7(4) . . . . ? B10 B1 B4 B3 -142.3(4) . . . . ? B2 B1 B4 B3 -39.6(3) . . . . ? S5 B1 B4 B3 -105.7(3) . . . . ? B1 B3 B4 B10 -36.3(4) . . . . ? B2 B3 B4 B10 7.7(5) . . . . ? B7 B3 B4 B10 71.2(5) . . . . ? B8 B3 B4 B10 107.5(4) . . . . ? B2 B3 B4 B1 44.0(4) . . . . ? B7 B3 B4 B1 107.5(4) . . . . ? B8 B3 B4 B1 143.8(4) . . . . ? B1 B3 B4 B9 -106.4(4) . . . . ? B2 B3 B4 B9 -62.4(5) . . . . ? B7 B3 B4 B9 1.1(5) . . . . ? B8 B3 B4 B9 37.5(4) . . . . ? B1 B3 B4 B8 -143.8(4) . . . . ? B2 B3 B4 B8 -99.9(4) . . . . ? B7 B3 B4 B8 -36.4(4) . . . . ? B1 B2 B7 B3 31.3(4) . . . . ? S5 B2 B7 B3 97.6(4) . . . . ? Rh6 B2 B7 B3 146.0(3) . . . . ? B3 B2 B7 B8 -39.1(3) . . . . ? B1 B2 B7 B8 -7.8(5) . . . . ? S5 B2 B7 B8 58.5(4) . . . . ? Rh6 B2 B7 B8 106.9(3) . . . . ? B3 B2 B7 Rh6 -146.0(3) . . . . ? B1 B2 B7 Rh6 -114.7(4) . . . . ? S5 B2 B7 Rh6 -48.4(2) . . . . ? B1 B3 B7 B2 -35.7(4) . . . . ? B4 B3 B7 B2 -100.4(4) . . . . ? B8 B3 B7 B2 -135.5(4) . . . . ? B1 B3 B7 B8 99.8(5) . . . . ? B2 B3 B7 B8 135.5(4) . . . . ? B4 B3 B7 B8 35.1(3) . . . . ? B1 B3 B7 Rh6 -1.3(5) . . . . ? B2 B3 B7 Rh6 34.4(3) . . . . ? B4 B3 B7 Rh6 -66.1(4) . . . . ? B8 B3 B7 Rh6 -101.2(3) . . . . ? P2 Rh6 B7 B2 -137.3(2) . . . . ? S5 Rh6 B7 B2 35.9(2) . . . . ? B2 Rh6 B7 B3 -32.4(3) . . . . ? P2 Rh6 B7 B3 -169.7(3) . . . . ? S5 Rh6 B7 B3 3.5(3) . . . . ? B2 Rh6 B7 B8 -98.4(4) . . . . ? P2 Rh6 B7 B8 124.4(3) . . . . ? S5 Rh6 B7 B8 -62.4(3) . . . . ? B10 B4 B8 B3 -103.0(4) . . . . ? B1 B4 B8 B3 -33.1(4) . . . . ? B9 B4 B8 B3 -142.7(4) . . . . ? B10 B4 B8 B7 -68.9(5) . . . . ? B1 B4 B8 B7 1.0(5) . . . . ? B9 B4 B8 B7 -108.6(4) . . . . ? B3 B4 B8 B7 34.1(3) . . . . ? B10 B4 B8 B9 39.7(4) . . . . ? B1 B4 B8 B9 109.7(4) . . . . ? B3 B4 B8 B9 142.7(4) . . . . ? B1 B3 B8 B4 32.6(4) . . . . ? B2 B3 B8 B4 101.6(4) . . . . ? B7 B3 B8 B4 140.9(4) . . . . ? B1 B3 B8 B7 -108.3(4) . . . . ? B2 B3 B8 B7 -39.3(3) . . . . ? B4 B3 B8 B7 -140.9(4) . . . . ? B1 B3 B8 B9 0.4(5) . . . . ? B2 B3 B8 B9 69.4(4) . . . . ? B4 B3 B8 B9 -32.2(3) . . . . ? B7 B3 B8 B9 108.8(4) . . . . ? B2 B7 B8 B4 4.3(5) . . . . ? B3 B7 B8 B4 -34.6(4) . . . . ? Rh6 B7 B8 B4 73.6(4) . . . . ? B2 B7 B8 B3 38.9(3) . . . . ? Rh6 B7 B8 B3 108.2(3) . . . . ? B2 B7 B8 B9 -56.7(5) . . . . ? B3 B7 B8 B9 -95.7(4) . . . . ? Rh6 B7 B8 B9 12.5(4) . . . . ? B1 B4 B9 B10 36.8(4) . . . . ? B8 B4 B9 B10 139.7(4) . . . . ? B3 B4 B9 B10 103.4(4) . . . . ? B10 B4 B9 B8 -139.7(4) . . . . ? B1 B4 B9 B8 -102.9(4) . . . . ? B3 B4 B9 B8 -36.3(4) . . . . ? B10 B4 B9 P3 113.3(4) . . . . ? B1 B4 B9 P3 150.0(3) . . . . ? B8 B4 B9 P3 -107.1(4) . . . . ? B3 B4 B9 P3 -143.4(3) . . . . ? B3 B8 B9 B4 33.1(3) . . . . ? B7 B8 B9 B4 95.3(4) . . . . ? B4 B8 B9 B10 -34.4(3) . . . . ? B3 B8 B9 B10 -1.3(4) . . . . ? B7 B8 B9 B10 60.9(4) . . . . ? B4 B8 B9 P3 103.7(4) . . . . ? B3 B8 B9 P3 136.8(3) . . . . ? B7 B8 B9 P3 -160.9(3) . . . . ? C49 P3 B9 B4 -117.7(4) . . . . ? C43 P3 B9 B4 4.5(4) . . . . ? C37 P3 B9 B4 126.5(4) . . . . ? C49 P3 B9 B10 -52.1(4) . . . . ? C43 P3 B9 B10 70.1(4) . . . . ? C37 P3 B9 B10 -167.9(4) . . . . ? C49 P3 B9 B8 177.2(3) . . . . ? C43 P3 B9 B8 -60.6(4) . . . . ? C37 P3 B9 B8 61.4(4) . . . . ? B1 B4 B10 B9 -143.1(4) . . . . ? B8 B4 B10 B9 -40.3(4) . . . . ? B3 B4 B10 B9 -108.5(4) . . . . ? B9 B4 B10 B1 143.1(4) . . . . ? B8 B4 B10 B1 102.8(4) . . . . ? B3 B4 B10 B1 34.6(4) . . . . ? B1 B4 B10 S5 -39.6(3) . . . . ? B9 B4 B10 S5 103.5(3) . . . . ? B8 B4 B10 S5 63.2(5) . . . . ? B3 B4 B10 S5 -5.0(5) . . . . ? B8 B9 B10 B4 34.7(3) . . . . ? P3 B9 B10 B4 -100.7(4) . . . . ? B4 B9 B10 B1 -33.0(3) . . . . ? B8 B9 B10 B1 1.7(4) . . . . ? P3 B9 B10 B1 -133.7(4) . . . . ? B4 B9 B10 S5 -102.2(4) . . . . ? B8 B9 B10 S5 -67.5(4) . . . . ? P3 B9 B10 S5 157.2(3) . . . . ? B3 B1 B10 B4 -34.6(3) . . . . ? B2 B1 B10 B4 -96.3(4) . . . . ? S5 B1 B10 B4 -138.7(3) . . . . ? B3 B1 B10 B9 -1.5(5) . . . . ? B4 B1 B10 B9 33.1(3) . . . . ? B2 B1 B10 B9 -63.2(4) . . . . ? S5 B1 B10 B9 -105.6(3) . . . . ? B3 B1 B10 S5 104.1(3) . . . . ? B4 B1 B10 S5 138.7(3) . . . . ? B2 B1 B10 S5 42.4(3) . . . . ? B1 S5 B10 B4 37.3(3) . . . . ? B2 S5 B10 B4 0.6(4) . . . . ? Rh6 S5 B10 B4 -61.2(3) . . . . ? B1 S5 B10 B9 101.5(4) . . . . ? B2 S5 B10 B9 64.7(4) . . . . ? Rh6 S5 B10 B9 3.0(4) . . . . ? B2 S5 B10 B1 -36.7(3) . . . . ? Rh6 S5 B10 B1 -98.5(2) . . . . ? C7 P1 C1 C6 8.6(5) . . . . ? C13 P1 C1 C6 -95.2(5) . . . . ? Rh6 P1 C1 C6 137.7(4) . . . . ? C7 P1 C1 C2 -171.0(4) . . . . ? C13 P1 C1 C2 85.1(4) . . . . ? Rh6 P1 C1 C2 -41.9(4) . . . . ? C6 C1 C2 C3 1.8(8) . . . . ? P1 C1 C2 C3 -178.6(4) . . . . ? C1 C2 C3 C4 -1.0(8) . . . . ? C2 C3 C4 C5 0.0(10) . . . . ? C3 C4 C5 C6 0.2(10) . . . . ? C2 C1 C6 C5 -1.6(8) . . . . ? P1 C1 C6 C5 178.8(5) . . . . ? C4 C5 C6 C1 0.7(9) . . . . ? C1 P1 C7 C12 -53.4(4) . . . . ? C13 P1 C7 C12 51.6(4) . . . . ? Rh6 P1 C7 C12 176.9(3) . . . . ? C1 P1 C7 C8 129.9(4) . . . . ? C13 P1 C7 C8 -125.0(4) . . . . ? Rh6 P1 C7 C8 0.3(4) . . . . ? C12 C7 C8 C9 2.0(7) . . . . ? P1 C7 C8 C9 178.8(4) . . . . ? C7 C8 C9 C10 -0.8(8) . . . . ? C8 C9 C10 C11 -0.4(8) . . . . ? C9 C10 C11 C12 0.3(9) . . . . ? C8 C7 C12 C11 -2.1(7) . . . . ? P1 C7 C12 C11 -178.7(4) . . . . ? C10 C11 C12 C7 1.0(8) . . . . ? C7 P1 C13 C18 -140.0(5) . . . . ? C1 P1 C13 C18 -29.5(5) . . . . ? Rh6 P1 C13 C18 96.5(5) . . . . ? C7 P1 C13 C14 43.7(4) . . . . ? C1 P1 C13 C14 154.2(4) . . . . ? Rh6 P1 C13 C14 -79.8(4) . . . . ? C18 C13 C14 C15 -1.6(8) . . . . ? P1 C13 C14 C15 174.9(4) . . . . ? C13 C14 C15 C16 1.4(9) . . . . ? C14 C15 C16 C17 0.4(10) . . . . ? C15 C16 C17 C18 -2.1(10) . . . . ? C14 C13 C18 C17 -0.1(9) . . . . ? P1 C13 C18 C17 -176.4(5) . . . . ? C16 C17 C18 C13 1.9(11) . . . . ? C31 P2 C19 C24 -5.0(5) . . . . ? C25 P2 C19 C24 -107.0(5) . . . . ? Rh6 P2 C19 C24 119.6(4) . . . . ? C31 P2 C19 C20 179.5(4) . . . . ? C25 P2 C19 C20 77.4(4) . . . . ? Rh6 P2 C19 C20 -56.0(4) . . . . ? C24 C19 C20 C21 3.5(8) . . . . ? P2 C19 C20 C21 179.4(5) . . . . ? C19 C20 C21 C22 -2.4(9) . . . . ? C20 C21 C22 C23 -0.3(10) . . . . ? C21 C22 C23 C24 1.6(10) . . . . ? C20 C19 C24 C23 -2.2(8) . . . . ? P2 C19 C24 C23 -177.8(5) . . . . ? C22 C23 C24 C19 -0.4(10) . . . . ? C19 P2 C25 C30 159.8(4) . . . . ? C31 P2 C25 C30 54.1(4) . . . . ? Rh6 P2 C25 C30 -72.0(4) . . . . ? C19 P2 C25 C26 -20.1(5) . . . . ? C31 P2 C25 C26 -125.9(4) . . . . ? Rh6 P2 C25 C26 108.0(4) . . . . ? C30 C25 C26 C27 0.1(8) . . . . ? P2 C25 C26 C27 -179.9(4) . . . . ? C25 C26 C27 C28 1.1(9) . . . . ? C26 C27 C28 C29 -1.0(9) . . . . ? C27 C28 C29 C30 -0.3(9) . . . . ? C28 C29 C30 C25 1.5(8) . . . . ? C26 C25 C30 C29 -1.4(7) . . . . ? P2 C25 C30 C29 178.7(4) . . . . ? C19 P2 C31 C36 114.6(4) . . . . ? C25 P2 C31 C36 -140.9(4) . . . . ? Rh6 P2 C31 C36 -9.5(5) . . . . ? C19 P2 C31 C32 -63.9(5) . . . . ? C25 P2 C31 C32 40.6(5) . . . . ? Rh6 P2 C31 C32 172.0(4) . . . . ? C36 C31 C32 C33 -1.1(8) . . . . ? P2 C31 C32 C33 177.5(4) . . . . ? C31 C32 C33 C34 0.0(8) . . . . ? C32 C33 C34 C35 1.3(9) . . . . ? C33 C34 C35 C36 -1.5(10) . . . . ? C34 C35 C36 C31 0.4(9) . . . . ? C32 C31 C36 C35 0.9(8) . . . . ? P2 C31 C36 C35 -177.7(5) . . . . ? C49 P3 C37 C38 110.3(6) . . . . ? C43 P3 C37 C38 -1.1(7) . . . . ? B9 P3 C37 C38 -127.5(6) . . . . ? C49 P3 C37 C42 -65.4(6) . . . . ? C43 P3 C37 C42 -176.9(5) . . . . ? B9 P3 C37 C42 56.8(6) . . . . ? C42 C37 C38 C39 2.3(12) . . . . ? P3 C37 C38 C39 -173.5(7) . . . . ? C37 C38 C39 C40 -3.1(15) . . . . ? C38 C39 C40 C41 2.6(15) . . . . ? C39 C40 C41 C42 -1.5(14) . . . . ? C38 C37 C42 C41 -1.2(12) . . . . ? P3 C37 C42 C41 174.7(7) . . . . ? C40 C41 C42 C37 0.8(14) . . . . ? C49 P3 C43 C44 7.2(6) . . . . ? C37 P3 C43 C44 116.7(6) . . . . ? B9 P3 C43 C44 -119.1(6) . . . . ? C49 P3 C43 C48 -175.9(4) . . . . ? C37 P3 C43 C48 -66.4(5) . . . . ? B9 P3 C43 C48 57.8(5) . . . . ? C48 C43 C44 C45 -2.9(12) . . . . ? P3 C43 C44 C45 174.1(7) . . . . ? C43 C44 C45 C46 2.4(14) . . . . ? C44 C45 C46 C47 0.2(14) . . . . ? C45 C46 C47 C48 -2.2(10) . . . . ? C44 C43 C48 C47 0.8(9) . . . . ? P3 C43 C48 C47 -176.1(4) . . . . ? C46 C47 C48 C43 1.7(9) . . . . ? C43 P3 C49 C50 -110.4(5) . . . . ? C37 P3 C49 C50 137.2(4) . . . . ? B9 P3 C49 C50 16.6(5) . . . . ? C43 P3 C49 C54 67.7(5) . . . . ? C37 P3 C49 C54 -44.6(5) . . . . ? B9 P3 C49 C54 -165.2(5) . . . . ? C54 C49 C50 C51 -1.4(8) . . . . ? P3 C49 C50 C51 176.8(4) . . . . ? C49 C50 C51 C52 -0.3(9) . . . . ? C50 C51 C52 C53 1.8(10) . . . . ? C51 C52 C53 C54 -1.7(11) . . . . ? C52 C53 C54 C49 -0.1(11) . . . . ? C50 C49 C54 C53 1.6(10) . . . . ? P3 C49 C54 C53 -176.6(6) . . . . ? _diffrn_measured_fraction_theta_max 0.826 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 1.412 _refine_diff_density_min -2.240 _refine_diff_density_rms 0.147 #===END # Data for compound_5 (local labelling as fjl82d/sl052B_rojo) data_compound_5 _database_code_depnum_ccdc_archive 'CCDC 891151' #TrackingRef '- compnd_3_4_5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C36 H38 B8 Cl P2 Rh S, 0.25 (C6 H14)' _chemical_formula_sum 'C37.50 H41.50 B8 Cl P2 Rh S' _chemical_formula_weight 811.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1180 0.9190 '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 10.827(4) _cell_length_b 11.101(4) _cell_length_c 18.429(7) _cell_angle_alpha 74.635(5) _cell_angle_beta 88.279(5) _cell_angle_gamma 66.756(5) _cell_volume 1955.5(12) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2567 _cell_measurement_theta_min 2.2685 _cell_measurement_theta_max 24.831 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.072 _exptl_crystal_size_mid 0.047 _exptl_crystal_size_min 0.045 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.378 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 829 _exptl_absorpt_coefficient_mu 0.668 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6699 _exptl_absorpt_correction_T_max 0.9736 _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 DUO system' _diffrn_measurement_method '\w rotations with narrow frames' _diffrn_detector_area_resol_mean 8.26 _diffrn_reflns_number 20752 _diffrn_reflns_av_R_equivalents 0.0773 _diffrn_reflns_av_sigmaI/netI 0.1482 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.15 _diffrn_reflns_theta_max 29.37 _reflns_number_total 9725 _reflns_number_gt 5313 _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 and all non-hydrogen atoms have been refined with isotropic, and then, anisotropic thermal parameters. All hydrogen atoms were included in the model in calculated positions except the hydrogens of the borane and the hydride which were observed in difference Fourier maps. The model presents a highly disordered region of 114 A3 and 33e/cell that has been interpreted as half a solvent molecule of C6H14 per unit cell. Data was corrected with SQUEEZE program. Higher residuals peaks are close to metal atoms and have no chemical sense. ; _iucr_refine_instructions_details ; TITL fjl82dm in P-1 CELL 0.71073 10.8266 11.1012 18.4289 74.635 88.279 66.756 ZERR 2.00 0.0039 0.0040 0.0067 0.005 0.005 0.005 LATT 1 SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 = 0.86500 51.65125 0.21560 0.003 0.002 11.500 0.770 12.011 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 = 0.04081 57.79977 0.00304 0.000 0.000 0.620 0.320 1.008 SFAC B 2.05450 23.21852 1.33260 1.02100 1.09790 60.34987 = 0.70680 0.14030 -0.19320 0.001 0.001 6.610 0.880 10.811 SFAC P 6.43451 1.90670 4.17910 27.15704 1.78000 0.52600 = 1.49080 68.16457 1.11490 0.102 0.094 410.000 1.100 30.974 SFAC S 6.90531 1.46790 5.20341 22.21512 1.43790 0.25360 = 1.58630 56.17207 0.86690 0.125 0.123 532.000 1.040 32.066 SFAC CL 11.46041 0.01040 7.19641 1.16620 6.25561 18.51942 = 1.64550 47.77846 -9.55741 0.148 0.159 678.000 0.990 35.453 SFAC RH 19.29572 0.75154 14.35011 8.21759 4.73425 25.87494 = 1.28918 98.60629 5.32800 -1.118 0.919 3990.000 1.390 102.906 UNIT 75 83 16 4 2 2 2 MERG 2 FMAP 2 PLAN 10 ACTA 55 BOND $H CONF L.S. 5 TEMP -173.00 WGHT 0.080200 FVAR 10.65637 RH2 7 0.195890 0.502223 0.230876 11.00000 0.01800 0.01990 = 0.03698 -0.00974 -0.00142 -0.00419 CL 6 0.261550 0.383595 0.133409 11.00000 0.02773 0.02690 = 0.04055 -0.01515 -0.00246 -0.00281 S1 5 0.021954 0.425569 0.262134 11.00000 0.01999 0.02887 = 0.05911 -0.00817 -0.00107 -0.00716 P1 4 0.121807 0.703829 0.137478 11.00000 0.01811 0.02310 = 0.03416 -0.00971 -0.00249 -0.00652 P2 4 0.497398 0.294458 0.360273 11.00000 0.02368 0.02006 = 0.03630 -0.00851 -0.00055 -0.00387 C1 1 0.111482 0.856483 0.163880 11.00000 0.02280 0.02596 = 0.03776 -0.01104 -0.00887 -0.00674 C2 1 0.187424 0.930080 0.131756 11.00000 0.04049 0.03522 = 0.05492 -0.01556 0.00202 -0.01981 AFIX 43 H2 2 0.247427 0.901406 0.095158 11.00000 -1.20000 AFIX 0 C3 1 0.176279 1.044897 0.152699 11.00000 0.06576 0.03122 = 0.06394 -0.00858 -0.00208 -0.02896 AFIX 43 H3 2 0.229095 1.093797 0.130478 11.00000 -1.20000 AFIX 0 C4 1 0.088487 1.089231 0.205951 11.00000 0.05577 0.02640 = 0.06393 -0.01543 -0.02125 -0.00814 AFIX 43 H4 2 0.081578 1.167775 0.220146 11.00000 -1.20000 AFIX 0 C5 1 0.011300 1.017919 0.238072 11.00000 0.04450 0.02675 = 0.05805 -0.01672 -0.00915 -0.00240 AFIX 43 H5 2 -0.050064 1.048467 0.273738 11.00000 -1.20000 AFIX 0 C6 1 0.023746 0.901274 0.218012 11.00000 0.02777 0.02491 = 0.04604 -0.01301 -0.00260 -0.00625 AFIX 43 H6 2 -0.027690 0.851434 0.241205 11.00000 -1.20000 AFIX 0 C7 1 -0.046338 0.749779 0.095447 11.00000 0.02124 0.02437 = 0.03270 -0.01048 -0.00215 -0.00865 C8 1 -0.150749 0.878620 0.083445 11.00000 0.02966 0.02895 = 0.04506 -0.00876 0.00129 -0.01208 AFIX 43 H8 2 -0.136238 0.948052 0.098232 11.00000 -1.20000 AFIX 0 C9 1 -0.276656 0.906423 0.049809 11.00000 0.01739 0.03553 = 0.05945 -0.01051 -0.00643 -0.00400 AFIX 43 H9 2 -0.347019 0.994333 0.042996 11.00000 -1.20000 AFIX 0 C10 1 -0.301035 0.809573 0.026366 11.00000 0.02033 0.04258 = 0.05134 -0.00291 -0.01124 -0.01214 AFIX 43 H10 2 -0.387132 0.830153 0.003543 11.00000 -1.20000 AFIX 0 C11 1 -0.196428 0.679367 0.036698 11.00000 0.03121 0.03646 = 0.04229 -0.01445 0.00223 -0.01669 AFIX 43 H11 2 -0.211346 0.612032 0.019852 11.00000 -1.20000 AFIX 0 C12 1 -0.070853 0.648823 0.071606 11.00000 0.02168 0.02642 = 0.04103 -0.00814 -0.00541 -0.00800 AFIX 43 H12 2 -0.001423 0.560112 0.079469 11.00000 -1.20000 AFIX 0 C13 1 0.224768 0.703881 0.057089 11.00000 0.01762 0.02285 = 0.04148 -0.01400 -0.00066 -0.00576 C14 1 0.170410 0.758643 -0.017737 11.00000 0.02133 0.02408 = 0.03936 -0.00929 -0.00138 -0.00479 AFIX 43 H14 2 0.075420 0.795244 -0.028651 11.00000 -1.20000 AFIX 0 C15 1 0.253115 0.760365 -0.076349 11.00000 0.03389 0.03144 = 0.03277 -0.00495 -0.00138 -0.00586 AFIX 43 H15 2 0.214119 0.797810 -0.127020 11.00000 -1.20000 AFIX 0 C16 1 0.392203 0.708213 -0.062246 11.00000 0.02768 0.02905 = 0.05136 -0.01379 0.01189 -0.00999 AFIX 43 H16 2 0.448505 0.709698 -0.102728 11.00000 -1.20000 AFIX 0 C17 1 0.447126 0.654220 0.011600 11.00000 0.01982 0.02767 = 0.05083 -0.01016 -0.00081 -0.00654 AFIX 43 H17 2 0.542283 0.618205 0.021617 11.00000 -1.20000 AFIX 0 C18 1 0.367304 0.651127 0.071464 11.00000 0.02678 0.02969 = 0.03794 -0.00752 -0.00143 -0.01129 AFIX 43 H18 2 0.407407 0.613987 0.121907 11.00000 -1.20000 AFIX 0 C19 1 0.568511 0.140637 0.328982 11.00000 0.01667 0.02451 = 0.03318 -0.00659 0.00350 -0.00382 C20 1 0.514231 0.139396 0.261648 11.00000 0.02517 0.02766 = 0.03307 -0.00527 -0.00065 -0.00609 AFIX 43 H20 2 0.438363 0.216729 0.234499 11.00000 -1.20000 AFIX 0 C21 1 0.570024 0.026191 0.233901 11.00000 0.03146 0.03304 = 0.04575 -0.01810 0.00311 -0.01260 AFIX 43 H21 2 0.532781 0.026140 0.187892 11.00000 -1.20000 AFIX 0 C22 1 0.681146 -0.087495 0.274032 11.00000 0.02552 0.02495 = 0.06237 -0.02038 0.01177 -0.00848 AFIX 43 H22 2 0.720152 -0.164479 0.254728 11.00000 -1.20000 AFIX 0 C23 1 0.735247 -0.089346 0.341749 11.00000 0.02077 0.02853 = 0.06099 -0.01543 -0.00149 -0.00069 AFIX 43 H23 2 0.809711 -0.168071 0.369087 11.00000 -1.20000 AFIX 0 C24 1 0.680056 0.025126 0.370013 11.00000 0.02396 0.02676 = 0.04198 -0.01253 -0.00519 -0.00226 AFIX 43 H24 2 0.717330 0.024767 0.416123 11.00000 -1.20000 AFIX 0 C25 1 0.564856 0.413290 0.304986 11.00000 0.01891 0.02697 = 0.03628 -0.00835 -0.00178 -0.00329 C26 1 0.524833 0.540508 0.319210 11.00000 0.02766 0.03183 = 0.04632 -0.01019 0.01294 -0.00934 AFIX 43 H26 2 0.467766 0.561847 0.358213 11.00000 -1.20000 AFIX 0 C27 1 0.570831 0.636554 0.274526 11.00000 0.03571 0.03160 = 0.05596 -0.01562 0.00691 -0.01336 AFIX 43 H27 2 0.545392 0.722875 0.284029 11.00000 -1.20000 AFIX 0 C28 1 0.651681 0.606770 0.217650 11.00000 0.03516 0.04091 = 0.05053 -0.01132 0.00376 -0.02365 AFIX 43 H28 2 0.681430 0.672609 0.187810 11.00000 -1.20000 AFIX 0 C29 1 0.690663 0.479771 0.203298 11.00000 0.02754 0.04065 = 0.04486 -0.01643 0.00685 -0.01819 AFIX 43 H29 2 0.746362 0.459395 0.163638 11.00000 -1.20000 AFIX 0 C30 1 0.647570 0.383888 0.247258 11.00000 0.02514 0.02834 = 0.03640 -0.00743 -0.00476 -0.00794 AFIX 43 H30 2 0.674740 0.297263 0.237905 11.00000 -1.20000 AFIX 0 C31 1 0.568501 0.244384 0.456529 11.00000 0.03276 0.01873 = 0.03863 -0.00748 -0.00457 -0.00480 C32 1 0.671782 0.278824 0.475877 11.00000 0.05890 0.03712 = 0.05380 -0.00905 -0.00705 -0.02767 AFIX 43 H32 2 0.703420 0.334220 0.438242 11.00000 -1.20000 AFIX 0 C33 1 0.728088 0.232437 0.549718 11.00000 0.08562 0.05494 = 0.05139 -0.00596 -0.02255 -0.04186 AFIX 43 H33 2 0.798461 0.255921 0.562373 11.00000 -1.20000 AFIX 0 C34 1 0.682404 0.151805 0.605426 11.00000 0.06168 0.04417 = 0.04394 -0.01384 -0.00950 -0.01143 AFIX 43 H34 2 0.720579 0.121234 0.656097 11.00000 -1.20000 AFIX 0 C35 1 0.581121 0.116295 0.586744 11.00000 0.04069 0.03377 = 0.03727 -0.00445 0.00732 -0.00161 AFIX 43 H35 2 0.549807 0.060708 0.624459 11.00000 -1.20000 AFIX 0 C36 1 0.525585 0.162096 0.512863 11.00000 0.02490 0.03269 = 0.03582 -0.00089 -0.00122 -0.00146 AFIX 43 H36 2 0.456533 0.136707 0.500359 11.00000 -1.20000 AFIX 0 B6 3 0.299905 0.384411 0.350110 11.00000 0.02025 0.02217 = 0.03897 -0.00497 0.00090 -0.00200 B7 3 0.188095 0.572053 0.330068 11.00000 0.03092 0.02227 = 0.02890 -0.00477 -0.00301 -0.00331 B3 3 0.022852 0.575921 0.302187 11.00000 0.02116 0.02964 = 0.04724 -0.00802 0.00947 -0.00003 B5 3 0.192263 0.310571 0.325682 11.00000 0.01685 0.02067 = 0.05542 -0.00497 0.00235 -0.00245 B10 3 0.245122 0.460767 0.419958 11.00000 0.03372 0.03261 = 0.03442 -0.00739 0.00286 -0.00092 B8 3 0.074658 0.519465 0.400203 11.00000 0.04023 0.03897 = 0.04144 -0.01329 0.00545 0.00059 B4 3 0.028075 0.405702 0.369660 11.00000 0.02310 0.04277 = 0.06457 -0.00013 0.01584 -0.00686 B9 3 0.188203 0.337470 0.419694 11.00000 0.02794 0.03246 = 0.03845 0.00111 0.00481 -0.00158 H 2 0.337813 0.518462 0.219440 11.00000 0.03559 H7B 2 0.209250 0.666022 0.318912 11.00000 0.01048 H3B 2 -0.079240 0.670449 0.286665 11.00000 0.02562 H5B 2 0.224119 0.212994 0.324678 11.00000 0.06882 H10B 2 0.297098 0.461965 0.470689 11.00000 0.02063 H8B 2 0.008501 0.571496 0.440268 11.00000 0.02058 H4B 2 -0.045120 0.379214 0.390295 11.00000 0.03931 H9B 2 0.210857 0.247051 0.469637 11.00000 0.01534 HKLF 4 REM fjl82dm in P-1 REM R1 = 0.0672 for 5313 Fo > 4sig(Fo) and 0.1320 for all 9725 data REM 474 parameters refined using 0 restraints END ; _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^)+(0.0802P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9725 _refine_ls_number_parameters 474 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1320 _refine_ls_R_factor_gt 0.0672 _refine_ls_wR_factor_ref 0.1633 _refine_ls_wR_factor_gt 0.1410 _refine_ls_goodness_of_fit_ref 0.890 _refine_ls_restrained_S_all 0.890 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh2 Rh 0.19589(4) 0.50222(4) 0.23088(3) 0.02559(13) Uani 1 1 d . . . Cl Cl 0.26155(13) 0.38360(13) 0.13341(8) 0.0330(3) Uani 1 1 d . . . S1 S 0.02195(14) 0.42557(14) 0.26213(9) 0.0376(4) Uani 1 1 d . . . P1 P 0.12181(13) 0.70383(13) 0.13748(8) 0.0252(3) Uani 1 1 d . . . P2 P 0.49740(14) 0.29446(13) 0.36027(8) 0.0281(3) Uani 1 1 d . . . C1 C 0.1115(5) 0.8565(5) 0.1639(3) 0.0291(12) Uani 1 1 d . . . C2 C 0.1874(6) 0.9301(6) 0.1318(4) 0.0413(15) Uani 1 1 d . . . H2 H 0.2474 0.9014 0.0952 0.050 Uiso 1 1 calc R . . C3 C 0.1763(7) 1.0449(6) 0.1527(4) 0.0513(18) Uani 1 1 d . . . H3 H 0.2291 1.0938 0.1305 0.062 Uiso 1 1 calc R . . C4 C 0.0885(7) 1.0892(6) 0.2060(4) 0.0502(18) Uani 1 1 d . . . H4 H 0.0816 1.1678 0.2201 0.060 Uiso 1 1 calc R . . C5 C 0.0113(7) 1.0179(6) 0.2381(4) 0.0456(16) Uani 1 1 d . . . H5 H -0.0501 1.0485 0.2737 0.055 Uiso 1 1 calc R . . C6 C 0.0237(5) 0.9013(5) 0.2180(3) 0.0335(13) Uani 1 1 d . . . H6 H -0.0277 0.8514 0.2412 0.040 Uiso 1 1 calc R . . C7 C -0.0463(5) 0.7498(5) 0.0954(3) 0.0256(11) Uani 1 1 d . . . C8 C -0.1507(5) 0.8786(6) 0.0834(3) 0.0347(13) Uani 1 1 d . . . H8 H -0.1362 0.9481 0.0982 0.042 Uiso 1 1 calc R . . C9 C -0.2767(5) 0.9064(6) 0.0498(3) 0.0399(15) Uani 1 1 d . . . H9 H -0.3470 0.9943 0.0430 0.048 Uiso 1 1 calc R . . C10 C -0.3010(6) 0.8096(6) 0.0264(3) 0.0400(15) Uani 1 1 d . . . H10 H -0.3871 0.8302 0.0035 0.048 Uiso 1 1 calc R . . C11 C -0.1964(6) 0.6794(6) 0.0367(3) 0.0349(13) Uani 1 1 d . . . H11 H -0.2113 0.6120 0.0199 0.042 Uiso 1 1 calc R . . C12 C -0.0709(5) 0.6488(5) 0.0716(3) 0.0303(12) Uani 1 1 d . . . H12 H -0.0014 0.5601 0.0795 0.036 Uiso 1 1 calc R . . C13 C 0.2248(5) 0.7039(5) 0.0571(3) 0.0269(12) Uani 1 1 d . . . C14 C 0.1704(5) 0.7586(5) -0.0177(3) 0.0295(12) Uani 1 1 d . . . H14 H 0.0754 0.7952 -0.0287 0.035 Uiso 1 1 calc R . . C15 C 0.2531(6) 0.7604(6) -0.0763(3) 0.0358(13) Uani 1 1 d . . . H15 H 0.2141 0.7978 -0.1270 0.043 Uiso 1 1 calc R . . C16 C 0.3922(6) 0.7082(5) -0.0622(4) 0.0361(14) Uani 1 1 d . . . H16 H 0.4485 0.7097 -0.1027 0.043 Uiso 1 1 calc R . . C17 C 0.4471(5) 0.6542(5) 0.0116(3) 0.0338(13) Uani 1 1 d . . . H17 H 0.5423 0.6182 0.0216 0.041 Uiso 1 1 calc R . . C18 C 0.3673(5) 0.6511(5) 0.0715(3) 0.0318(13) Uani 1 1 d . . . H18 H 0.4074 0.6140 0.1219 0.038 Uiso 1 1 calc R . . C19 C 0.5685(5) 0.1406(5) 0.3290(3) 0.0265(12) Uani 1 1 d . . . C20 C 0.5142(5) 0.1394(5) 0.2616(3) 0.0307(12) Uani 1 1 d . . . H20 H 0.4384 0.2167 0.2345 0.037 Uiso 1 1 calc R . . C21 C 0.5700(6) 0.0262(6) 0.2339(3) 0.0354(13) Uani 1 1 d . . . H21 H 0.5328 0.0261 0.1879 0.042 Uiso 1 1 calc R . . C22 C 0.6811(5) -0.0875(5) 0.2740(4) 0.0366(14) Uani 1 1 d . . . H22 H 0.7202 -0.1645 0.2547 0.044 Uiso 1 1 calc R . . C23 C 0.7352(5) -0.0893(6) 0.3417(4) 0.0390(15) Uani 1 1 d . . . H23 H 0.8097 -0.1681 0.3691 0.047 Uiso 1 1 calc R . . C24 C 0.6801(5) 0.0251(5) 0.3700(3) 0.0327(13) Uani 1 1 d . . . H24 H 0.7173 0.0248 0.4161 0.039 Uiso 1 1 calc R . . C25 C 0.5649(5) 0.4133(5) 0.3050(3) 0.0293(12) Uani 1 1 d . . . C26 C 0.5248(6) 0.5405(6) 0.3192(3) 0.0365(14) Uani 1 1 d . . . H26 H 0.4678 0.5618 0.3582 0.044 Uiso 1 1 calc R . . C27 C 0.5708(6) 0.6366(6) 0.2745(4) 0.0405(15) Uani 1 1 d . . . H27 H 0.5454 0.7229 0.2840 0.049 Uiso 1 1 calc R . . C28 C 0.6517(6) 0.6068(6) 0.2176(4) 0.0397(14) Uani 1 1 d . . . H28 H 0.6814 0.6726 0.1878 0.048 Uiso 1 1 calc R . . C29 C 0.6907(6) 0.4798(6) 0.2033(3) 0.0353(13) Uani 1 1 d . . . H29 H 0.7464 0.4594 0.1636 0.042 Uiso 1 1 calc R . . C30 C 0.6476(5) 0.3839(5) 0.2473(3) 0.0310(12) Uani 1 1 d . . . H30 H 0.6747 0.2973 0.2379 0.037 Uiso 1 1 calc R . . C31 C 0.5685(6) 0.2444(5) 0.4565(3) 0.0318(13) Uani 1 1 d . . . C32 C 0.6718(7) 0.2788(6) 0.4759(4) 0.0477(17) Uani 1 1 d . . . H32 H 0.7034 0.3342 0.4382 0.057 Uiso 1 1 calc R . . C33 C 0.7281(8) 0.2324(7) 0.5497(4) 0.061(2) Uani 1 1 d . . . H33 H 0.7985 0.2559 0.5624 0.073 Uiso 1 1 calc R . . C34 C 0.6824(7) 0.1518(7) 0.6054(4) 0.0525(18) Uani 1 1 d . . . H34 H 0.7206 0.1212 0.6561 0.063 Uiso 1 1 calc R . . C35 C 0.5811(6) 0.1163(6) 0.5867(3) 0.0428(16) Uani 1 1 d . . . H35 H 0.5498 0.0607 0.6245 0.051 Uiso 1 1 calc R . . C36 C 0.5256(6) 0.1621(6) 0.5129(3) 0.0361(14) Uani 1 1 d . . . H36 H 0.4565 0.1367 0.5004 0.043 Uiso 1 1 calc R . . B6 B 0.2999(6) 0.3844(6) 0.3501(4) 0.0299(14) Uani 1 1 d . . . B7 B 0.1881(6) 0.5721(6) 0.3301(4) 0.0301(14) Uani 1 1 d . . . B3 B 0.0229(6) 0.5759(7) 0.3022(4) 0.0367(16) Uani 1 1 d . . . B5 B 0.1923(6) 0.3106(6) 0.3257(4) 0.0338(15) Uani 1 1 d . . . B10 B 0.2451(7) 0.4608(7) 0.4200(4) 0.0380(16) Uani 1 1 d . . . B8 B 0.0747(8) 0.5195(7) 0.4002(4) 0.0452(19) Uani 1 1 d . . . B4 B 0.0281(7) 0.4057(8) 0.3697(5) 0.049(2) Uani 1 1 d . . . B9 B 0.1882(7) 0.3375(7) 0.4197(4) 0.0387(17) Uani 1 1 d . . . H H 0.338(5) 0.518(5) 0.219(3) 0.036(15) Uiso 1 1 d . . . H7B H 0.209(4) 0.666(4) 0.319(2) 0.010(11) Uiso 1 1 d . . . H3B H -0.079(5) 0.670(5) 0.287(3) 0.026(13) Uiso 1 1 d . . . H5B H 0.224(7) 0.213(7) 0.325(4) 0.07(2) Uiso 1 1 d . . . H10B H 0.297(5) 0.462(5) 0.471(3) 0.021(13) Uiso 1 1 d . . . H8B H 0.009(5) 0.571(5) 0.440(3) 0.021(13) Uiso 1 1 d . . . H4B H -0.045(6) 0.379(6) 0.390(3) 0.039(16) Uiso 1 1 d . . . H9B H 0.211(5) 0.247(5) 0.470(3) 0.015(12) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh2 0.0180(2) 0.0199(2) 0.0370(3) -0.00974(18) -0.00142(16) -0.00419(15) Cl 0.0277(7) 0.0269(7) 0.0406(8) -0.0151(6) -0.0025(6) -0.0028(5) S1 0.0200(7) 0.0289(7) 0.0591(10) -0.0082(7) -0.0011(6) -0.0072(6) P1 0.0181(7) 0.0231(7) 0.0342(8) -0.0097(6) -0.0025(5) -0.0065(5) P2 0.0237(7) 0.0201(6) 0.0363(8) -0.0085(6) -0.0005(6) -0.0039(5) C1 0.023(3) 0.026(3) 0.038(3) -0.011(2) -0.009(2) -0.007(2) C2 0.040(4) 0.035(3) 0.055(4) -0.016(3) 0.002(3) -0.020(3) C3 0.066(5) 0.031(3) 0.064(5) -0.009(3) -0.002(4) -0.029(3) C4 0.056(4) 0.026(3) 0.064(5) -0.015(3) -0.021(4) -0.008(3) C5 0.045(4) 0.027(3) 0.058(4) -0.017(3) -0.009(3) -0.002(3) C6 0.028(3) 0.025(3) 0.046(4) -0.013(3) -0.003(3) -0.006(2) C7 0.021(3) 0.024(3) 0.033(3) -0.010(2) -0.002(2) -0.009(2) C8 0.030(3) 0.029(3) 0.045(4) -0.009(3) 0.001(3) -0.012(2) C9 0.017(3) 0.036(3) 0.059(4) -0.011(3) -0.006(3) -0.004(2) C10 0.020(3) 0.043(3) 0.051(4) -0.003(3) -0.011(3) -0.012(3) C11 0.031(3) 0.036(3) 0.042(4) -0.014(3) 0.002(3) -0.017(3) C12 0.022(3) 0.026(3) 0.041(3) -0.008(2) -0.005(2) -0.008(2) C13 0.018(2) 0.023(3) 0.041(3) -0.014(2) -0.001(2) -0.006(2) C14 0.021(3) 0.024(3) 0.039(3) -0.009(2) -0.001(2) -0.005(2) C15 0.034(3) 0.031(3) 0.033(3) -0.005(3) -0.001(3) -0.006(2) C16 0.028(3) 0.029(3) 0.051(4) -0.014(3) 0.012(3) -0.010(2) C17 0.020(3) 0.028(3) 0.051(4) -0.010(3) -0.001(3) -0.007(2) C18 0.027(3) 0.030(3) 0.038(3) -0.008(2) -0.001(2) -0.011(2) C19 0.017(2) 0.025(3) 0.033(3) -0.007(2) 0.003(2) -0.004(2) C20 0.025(3) 0.028(3) 0.033(3) -0.005(2) -0.001(2) -0.006(2) C21 0.031(3) 0.033(3) 0.046(4) -0.018(3) 0.003(3) -0.013(2) C22 0.026(3) 0.025(3) 0.062(4) -0.020(3) 0.012(3) -0.008(2) C23 0.021(3) 0.029(3) 0.061(4) -0.015(3) -0.001(3) -0.001(2) C24 0.024(3) 0.027(3) 0.042(3) -0.013(3) -0.005(2) -0.002(2) C25 0.019(3) 0.027(3) 0.036(3) -0.008(2) -0.002(2) -0.003(2) C26 0.028(3) 0.032(3) 0.046(4) -0.010(3) 0.013(3) -0.009(2) C27 0.036(3) 0.032(3) 0.056(4) -0.016(3) 0.007(3) -0.013(3) C28 0.035(3) 0.041(3) 0.051(4) -0.011(3) 0.004(3) -0.024(3) C29 0.028(3) 0.041(3) 0.045(4) -0.016(3) 0.007(3) -0.018(3) C30 0.025(3) 0.028(3) 0.036(3) -0.007(2) -0.005(2) -0.008(2) C31 0.033(3) 0.019(3) 0.039(3) -0.007(2) -0.005(2) -0.005(2) C32 0.059(4) 0.037(3) 0.054(4) -0.009(3) -0.007(3) -0.028(3) C33 0.086(6) 0.055(4) 0.051(5) -0.006(4) -0.023(4) -0.042(4) C34 0.062(5) 0.044(4) 0.044(4) -0.014(3) -0.009(3) -0.011(3) C35 0.041(4) 0.034(3) 0.037(4) -0.004(3) 0.007(3) -0.002(3) C36 0.025(3) 0.033(3) 0.036(3) -0.001(3) -0.001(2) -0.001(2) B6 0.020(3) 0.022(3) 0.039(4) -0.005(3) 0.001(3) -0.002(2) B7 0.031(3) 0.022(3) 0.029(4) -0.005(3) -0.003(3) -0.003(3) B3 0.021(3) 0.030(3) 0.047(4) -0.008(3) 0.009(3) 0.000(3) B5 0.017(3) 0.021(3) 0.055(5) -0.005(3) 0.002(3) -0.002(2) B10 0.034(4) 0.033(4) 0.034(4) -0.007(3) 0.003(3) -0.001(3) B8 0.040(4) 0.039(4) 0.041(4) -0.013(3) 0.005(3) 0.001(3) B4 0.023(4) 0.043(4) 0.065(5) 0.000(4) 0.016(3) -0.007(3) B9 0.028(4) 0.032(4) 0.038(4) 0.001(3) 0.005(3) -0.002(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 Rh2 B7 2.154(6) . ? Rh2 B3 2.262(6) . ? Rh2 P1 2.2890(16) . ? Rh2 B6 2.296(7) . ? Rh2 S1 2.3541(17) . ? Rh2 B5 2.382(7) . ? Rh2 Cl 2.4298(15) . ? Rh2 H 1.62(5) . ? S1 B4 1.935(9) . ? S1 B5 1.970(7) . ? S1 B3 1.999(7) . ? P1 C7 1.821(5) . ? P1 C13 1.827(6) . ? P1 C1 1.845(5) . ? P2 C31 1.808(6) . ? P2 C19 1.816(5) . ? P2 C25 1.821(6) . ? P2 B6 1.961(6) . ? C1 C2 1.392(8) . ? C1 C6 1.406(8) . ? C2 C3 1.387(8) . ? C2 H2 0.9500 . ? C3 C4 1.393(10) . ? C3 H3 0.9500 . ? C4 C5 1.385(9) . ? C4 H4 0.9500 . ? C5 C6 1.394(7) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.394(7) . ? C7 C12 1.422(7) . ? C8 C9 1.398(7) . ? C8 H8 0.9500 . ? C9 C10 1.375(8) . ? C9 H9 0.9500 . ? C10 C11 1.408(8) . ? C10 H10 0.9500 . ? C11 C12 1.397(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.393(7) . ? C13 C18 1.423(7) . ? C14 C15 1.383(8) . ? C14 H14 0.9500 . ? C15 C16 1.388(8) . ? C15 H15 0.9500 . ? C16 C17 1.378(8) . ? C16 H16 0.9500 . ? C17 C18 1.382(8) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.395(7) . ? C19 C24 1.412(7) . ? C20 C21 1.389(7) . ? C20 H20 0.9500 . ? C21 C22 1.396(8) . ? C21 H21 0.9500 . ? C22 C23 1.386(8) . ? C22 H22 0.9500 . ? C23 C24 1.406(7) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.392(7) . ? C25 C26 1.399(7) . ? C26 C27 1.411(8) . ? C26 H26 0.9500 . ? C27 C28 1.369(8) . ? C27 H27 0.9500 . ? C28 C29 1.399(8) . ? C28 H28 0.9500 . ? C29 C30 1.385(8) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.390(8) . ? C31 C32 1.399(8) . ? C32 C33 1.385(9) . ? C32 H32 0.9500 . ? C33 C34 1.390(10) . ? C33 H33 0.9500 . ? C34 C35 1.383(9) . ? C34 H34 0.9500 . ? C35 C36 1.384(8) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? B6 B10 1.692(9) . ? B6 B5 1.793(10) . ? B6 B9 1.852(10) . ? B6 B7 1.889(8) . ? B7 B10 1.740(9) . ? B7 B3 1.857(10) . ? B7 B8 1.895(11) . ? B7 H7B 1.12(4) . ? B3 B8 1.776(10) . ? B3 B4 1.948(10) . ? B3 H3B 1.16(5) . ? B5 B9 1.831(11) . ? B5 B4 1.954(9) . ? B5 H5B 1.00(7) . ? B10 B9 1.710(11) . ? B10 B8 1.711(10) . ? B10 H10B 1.11(5) . ? B8 B4 1.750(12) . ? B8 B9 1.845(10) . ? B8 H8B 1.12(5) . ? B4 B9 1.766(11) . ? B4 H4B 0.98(6) . ? B9 H9B 1.12(5) . ? 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 B7 Rh2 B3 49.7(3) . . ? B7 Rh2 P1 101.38(17) . . ? B3 Rh2 P1 94.10(18) . . ? B7 Rh2 B6 50.1(2) . . ? B3 Rh2 B6 79.1(2) . . ? P1 Rh2 B6 147.17(16) . . ? B7 Rh2 S1 94.46(19) . . ? B3 Rh2 S1 51.28(19) . . ? P1 Rh2 S1 111.40(5) . . ? B6 Rh2 S1 89.45(17) . . ? B7 Rh2 B5 79.6(2) . . ? B3 Rh2 B5 71.3(2) . . ? P1 Rh2 B5 160.29(15) . . ? B6 Rh2 B5 45.0(2) . . ? S1 Rh2 B5 49.15(16) . . ? B7 Rh2 Cl 165.46(16) . . ? B3 Rh2 Cl 141.2(2) . . ? P1 Rh2 Cl 88.34(6) . . ? B6 Rh2 Cl 117.02(15) . . ? S1 Rh2 Cl 91.95(6) . . ? B5 Rh2 Cl 94.94(17) . . ? B7 Rh2 H 86.4(18) . . ? B3 Rh2 H 134.3(18) . . ? P1 Rh2 H 81.4(18) . . ? B6 Rh2 H 80.8(18) . . ? S1 Rh2 H 166.6(18) . . ? B5 Rh2 H 118.2(19) . . ? Cl Rh2 H 84.4(18) . . ? B4 S1 B5 60.0(3) . . ? B4 S1 B3 59.3(3) . . ? B5 S1 B3 86.1(3) . . ? B4 S1 Rh2 99.5(2) . . ? B5 S1 Rh2 66.2(2) . . ? B3 S1 Rh2 61.99(19) . . ? C7 P1 C13 104.0(2) . . ? C7 P1 C1 104.7(2) . . ? C13 P1 C1 102.7(2) . . ? C7 P1 Rh2 112.37(18) . . ? C13 P1 Rh2 114.60(17) . . ? C1 P1 Rh2 117.03(18) . . ? C31 P2 C19 105.2(2) . . ? C31 P2 C25 106.8(3) . . ? C19 P2 C25 107.1(2) . . ? C31 P2 B6 112.9(3) . . ? C19 P2 B6 115.5(3) . . ? C25 P2 B6 108.8(3) . . ? C2 C1 C6 118.4(5) . . ? C2 C1 P1 122.3(4) . . ? C6 C1 P1 119.3(4) . . ? C3 C2 C1 120.6(6) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 120.7(6) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C5 C4 C3 119.5(6) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? C4 C5 C6 120.0(6) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.8(6) . . ? C5 C6 H6 119.6 . . ? C1 C6 H6 119.6 . . ? C8 C7 C12 118.3(5) . . ? C8 C7 P1 124.0(4) . . ? C12 C7 P1 117.7(4) . . ? C7 C8 C9 120.5(5) . . ? C7 C8 H8 119.7 . . ? C9 C8 H8 119.7 . . ? C10 C9 C8 121.6(5) . . ? C10 C9 H9 119.2 . . ? C8 C9 H9 119.2 . . ? C9 C10 C11 119.0(5) . . ? C9 C10 H10 120.5 . . ? C11 C10 H10 120.5 . . ? C12 C11 C10 120.3(5) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C11 C12 C7 120.4(5) . . ? C11 C12 H12 119.8 . . ? C7 C12 H12 119.8 . . ? C14 C13 C18 118.2(5) . . ? C14 C13 P1 123.3(4) . . ? C18 C13 P1 118.5(4) . . ? C15 C14 C13 120.8(5) . . ? C15 C14 H14 119.6 . . ? C13 C14 H14 119.6 . . ? C14 C15 C16 121.0(5) . . ? C14 C15 H15 119.5 . . ? C16 C15 H15 119.5 . . ? C17 C16 C15 118.8(5) . . ? C17 C16 H16 120.6 . . ? C15 C16 H16 120.6 . . ? C16 C17 C18 121.7(5) . . ? C16 C17 H17 119.2 . . ? C18 C17 H17 119.2 . . ? C17 C18 C13 119.6(5) . . ? C17 C18 H18 120.2 . . ? C13 C18 H18 120.2 . . ? C20 C19 C24 119.8(5) . . ? C20 C19 P2 118.9(4) . . ? C24 C19 P2 121.3(4) . . ? C21 C20 C19 120.6(5) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C20 C21 C22 119.6(5) . . ? C20 C21 H21 120.2 . . ? C22 C21 H21 120.2 . . ? C23 C22 C21 120.7(5) . . ? C23 C22 H22 119.6 . . ? C21 C22 H22 119.6 . . ? C22 C23 C24 120.1(5) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C19 119.1(5) . . ? C23 C24 H24 120.4 . . ? C19 C24 H24 120.4 . . ? C30 C25 C26 120.0(5) . . ? C30 C25 P2 122.1(4) . . ? C26 C25 P2 117.9(4) . . ? C25 C26 C27 118.8(5) . . ? C25 C26 H26 120.6 . . ? C27 C26 H26 120.6 . . ? C28 C27 C26 120.8(5) . . ? C28 C27 H27 119.6 . . ? C26 C27 H27 119.6 . . ? C27 C28 C29 120.3(6) . . ? C27 C28 H28 119.9 . . ? C29 C28 H28 119.9 . . ? C30 C29 C28 119.6(5) . . ? C30 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? C29 C30 C25 120.6(5) . . ? C29 C30 H30 119.7 . . ? C25 C30 H30 119.7 . . ? C36 C31 C32 118.3(6) . . ? C36 C31 P2 119.4(4) . . ? C32 C31 P2 122.2(5) . . ? C33 C32 C31 120.2(6) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C32 C33 C34 120.5(7) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.7 . . ? C35 C34 C33 119.7(6) . . ? C35 C34 H34 120.2 . . ? C33 C34 H34 120.2 . . ? C34 C35 C36 119.7(6) . . ? C34 C35 H35 120.2 . . ? C36 C35 H35 120.2 . . ? C35 C36 C31 121.5(6) . . ? C35 C36 H36 119.2 . . ? C31 C36 H36 119.2 . . ? B10 B6 B5 113.3(5) . . ? B10 B6 B9 57.5(4) . . ? B5 B6 B9 60.3(4) . . ? B10 B6 B7 57.8(3) . . ? B5 B6 B7 104.3(4) . . ? B9 B6 B7 91.9(4) . . ? B10 B6 P2 110.2(4) . . ? B5 B6 P2 123.6(4) . . ? B9 B6 P2 124.9(4) . . ? B7 B6 P2 129.0(4) . . ? B10 B6 Rh2 117.4(4) . . ? B5 B6 Rh2 70.0(3) . . ? B9 B6 Rh2 114.2(4) . . ? B7 B6 Rh2 61.0(3) . . ? P2 B6 Rh2 117.5(3) . . ? B10 B7 B3 108.7(5) . . ? B10 B7 B6 55.4(3) . . ? B3 B7 B6 101.6(4) . . ? B10 B7 B8 56.0(4) . . ? B3 B7 B8 56.5(4) . . ? B6 B7 B8 86.8(4) . . ? B10 B7 Rh2 122.6(4) . . ? B3 B7 Rh2 68.2(3) . . ? B6 B7 Rh2 68.8(3) . . ? B8 B7 Rh2 112.6(4) . . ? B10 B7 H7B 115(2) . . ? B3 B7 H7B 123(2) . . ? B6 B7 H7B 133(2) . . ? B8 B7 H7B 128(2) . . ? Rh2 B7 H7B 113(2) . . ? B8 B3 B7 62.8(4) . . ? B8 B3 B4 55.8(4) . . ? B7 B3 B4 101.4(4) . . ? B8 B3 S1 112.3(4) . . ? B7 B3 S1 118.3(4) . . ? B4 B3 S1 58.7(3) . . ? B8 B3 Rh2 112.7(4) . . ? B7 B3 Rh2 62.1(3) . . ? B4 B3 Rh2 102.3(3) . . ? S1 B3 Rh2 66.7(2) . . ? B8 B3 H3B 113(2) . . ? B7 B3 H3B 127(3) . . ? B4 B3 H3B 119(2) . . ? S1 B3 H3B 112(2) . . ? Rh2 B3 H3B 130(2) . . ? B6 B5 B9 61.5(4) . . ? B6 B5 B4 100.3(5) . . ? B9 B5 B4 55.5(4) . . ? B6 B5 S1 120.8(4) . . ? B9 B5 S1 113.0(4) . . ? B4 B5 S1 59.1(3) . . ? B6 B5 Rh2 64.9(3) . . ? B9 B5 Rh2 111.3(4) . . ? B4 B5 Rh2 98.1(3) . . ? S1 B5 Rh2 64.7(2) . . ? B6 B5 H5B 124(4) . . ? B9 B5 H5B 116(4) . . ? B4 B5 H5B 124(4) . . ? S1 B5 H5B 111(4) . . ? Rh2 B5 H5B 129(4) . . ? B6 B10 B9 66.0(4) . . ? B6 B10 B8 99.6(5) . . ? B9 B10 B8 65.3(4) . . ? B6 B10 B7 66.8(4) . . ? B9 B10 B7 102.4(5) . . ? B8 B10 B7 66.6(4) . . ? B6 B10 H10B 133(3) . . ? B9 B10 H10B 123(3) . . ? B8 B10 H10B 127(2) . . ? B7 B10 H10B 134(3) . . ? B10 B8 B4 112.9(5) . . ? B10 B8 B3 114.0(5) . . ? B4 B8 B3 67.1(5) . . ? B10 B8 B9 57.3(4) . . ? B4 B8 B9 58.8(4) . . ? B3 B8 B9 105.9(5) . . ? B10 B8 B7 57.4(4) . . ? B4 B8 B7 107.8(5) . . ? B3 B8 B7 60.7(4) . . ? B9 B8 B7 91.9(4) . . ? B10 B8 H8B 117(3) . . ? B4 B8 H8B 116(3) . . ? B3 B8 H8B 120(2) . . ? B9 B8 H8B 127(2) . . ? B7 B8 H8B 132(3) . . ? B8 B4 B9 63.3(5) . . ? B8 B4 S1 116.7(5) . . ? B9 B4 S1 117.8(4) . . ? B8 B4 B3 57.1(4) . . ? B9 B4 B3 102.1(5) . . ? S1 B4 B3 62.0(3) . . ? B8 B4 B5 100.6(5) . . ? B9 B4 B5 58.7(4) . . ? S1 B4 B5 60.9(3) . . ? B3 B4 B5 87.9(4) . . ? B8 B4 H4B 123(3) . . ? B9 B4 H4B 122(3) . . ? S1 B4 H4B 109(3) . . ? B3 B4 H4B 131(3) . . ? B5 B4 H4B 132(3) . . ? B10 B9 B4 112.2(5) . . ? B10 B9 B5 110.6(5) . . ? B4 B9 B5 65.8(4) . . ? B10 B9 B8 57.4(4) . . ? B4 B9 B8 57.9(4) . . ? B5 B9 B8 101.8(5) . . ? B10 B9 B6 56.6(4) . . ? B4 B9 B6 105.4(5) . . ? B5 B9 B6 58.3(4) . . ? B8 B9 B6 89.4(4) . . ? B10 B9 H9B 121(2) . . ? B4 B9 H9B 117(2) . . ? B5 B9 H9B 118(2) . . ? B8 B9 H9B 134(2) . . ? B6 B9 H9B 131(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B7 Rh2 S1 B4 -21.0(3) . . . . ? B3 Rh2 S1 B4 -47.5(3) . . . . ? P1 Rh2 S1 B4 -125.1(2) . . . . ? B6 Rh2 S1 B4 28.9(3) . . . . ? B5 Rh2 S1 B4 51.1(3) . . . . ? Cl Rh2 S1 B4 145.9(2) . . . . ? B7 Rh2 S1 B5 -72.1(3) . . . . ? B3 Rh2 S1 B5 -98.6(3) . . . . ? P1 Rh2 S1 B5 -176.2(2) . . . . ? B6 Rh2 S1 B5 -22.2(3) . . . . ? Cl Rh2 S1 B5 94.8(2) . . . . ? B7 Rh2 S1 B3 26.5(3) . . . . ? P1 Rh2 S1 B3 -77.5(2) . . . . ? B6 Rh2 S1 B3 76.5(3) . . . . ? B5 Rh2 S1 B3 98.6(3) . . . . ? Cl Rh2 S1 B3 -166.5(2) . . . . ? B7 Rh2 P1 C7 -109.0(3) . . . . ? B3 Rh2 P1 C7 -59.3(3) . . . . ? B6 Rh2 P1 C7 -135.6(3) . . . . ? S1 Rh2 P1 C7 -9.53(19) . . . . ? B5 Rh2 P1 C7 -18.1(6) . . . . ? Cl Rh2 P1 C7 81.92(18) . . . . ? B7 Rh2 P1 C13 132.6(3) . . . . ? B3 Rh2 P1 C13 -177.7(3) . . . . ? B6 Rh2 P1 C13 106.0(3) . . . . ? S1 Rh2 P1 C13 -127.91(19) . . . . ? B5 Rh2 P1 C13 -136.5(5) . . . . ? Cl Rh2 P1 C13 -36.46(19) . . . . ? B7 Rh2 P1 C1 12.3(3) . . . . ? B3 Rh2 P1 C1 61.9(3) . . . . ? B6 Rh2 P1 C1 -14.3(4) . . . . ? S1 Rh2 P1 C1 111.7(2) . . . . ? B5 Rh2 P1 C1 103.1(6) . . . . ? Cl Rh2 P1 C1 -156.8(2) . . . . ? C7 P1 C1 C2 -116.7(5) . . . . ? C13 P1 C1 C2 -8.4(5) . . . . ? Rh2 P1 C1 C2 118.1(4) . . . . ? C7 P1 C1 C6 63.0(5) . . . . ? C13 P1 C1 C6 171.3(4) . . . . ? Rh2 P1 C1 C6 -62.2(5) . . . . ? C6 C1 C2 C3 -0.1(9) . . . . ? P1 C1 C2 C3 179.6(5) . . . . ? C1 C2 C3 C4 -0.3(10) . . . . ? C2 C3 C4 C5 -0.2(10) . . . . ? C3 C4 C5 C6 1.2(9) . . . . ? C4 C5 C6 C1 -1.6(9) . . . . ? C2 C1 C6 C5 1.1(8) . . . . ? P1 C1 C6 C5 -178.6(4) . . . . ? C13 P1 C7 C8 -103.5(5) . . . . ? C1 P1 C7 C8 4.0(6) . . . . ? Rh2 P1 C7 C8 132.0(4) . . . . ? C13 P1 C7 C12 74.7(5) . . . . ? C1 P1 C7 C12 -177.9(4) . . . . ? Rh2 P1 C7 C12 -49.8(5) . . . . ? C12 C7 C8 C9 0.9(9) . . . . ? P1 C7 C8 C9 179.1(5) . . . . ? C7 C8 C9 C10 -1.2(9) . . . . ? C8 C9 C10 C11 0.1(10) . . . . ? C9 C10 C11 C12 1.2(9) . . . . ? C10 C11 C12 C7 -1.5(9) . . . . ? C8 C7 C12 C11 0.4(8) . . . . ? P1 C7 C12 C11 -177.9(4) . . . . ? C7 P1 C13 C14 12.7(5) . . . . ? C1 P1 C13 C14 -96.3(5) . . . . ? Rh2 P1 C13 C14 135.7(4) . . . . ? C7 P1 C13 C18 -170.3(4) . . . . ? C1 P1 C13 C18 80.7(4) . . . . ? Rh2 P1 C13 C18 -47.3(4) . . . . ? C18 C13 C14 C15 0.6(8) . . . . ? P1 C13 C14 C15 177.6(4) . . . . ? C13 C14 C15 C16 -0.3(8) . . . . ? C14 C15 C16 C17 0.0(8) . . . . ? C15 C16 C17 C18 -0.1(8) . . . . ? C16 C17 C18 C13 0.5(8) . . . . ? C14 C13 C18 C17 -0.7(8) . . . . ? P1 C13 C18 C17 -177.8(4) . . . . ? C31 P2 C19 C20 168.2(4) . . . . ? C25 P2 C19 C20 -78.4(5) . . . . ? B6 P2 C19 C20 43.0(5) . . . . ? C31 P2 C19 C24 -14.1(5) . . . . ? C25 P2 C19 C24 99.3(5) . . . . ? B6 P2 C19 C24 -139.3(5) . . . . ? C24 C19 C20 C21 -0.9(8) . . . . ? P2 C19 C20 C21 176.8(4) . . . . ? C19 C20 C21 C22 0.2(9) . . . . ? C20 C21 C22 C23 0.9(9) . . . . ? C21 C22 C23 C24 -1.3(9) . . . . ? C22 C23 C24 C19 0.7(9) . . . . ? C20 C19 C24 C23 0.4(8) . . . . ? P2 C19 C24 C23 -177.2(4) . . . . ? C31 P2 C25 C30 116.1(5) . . . . ? C19 P2 C25 C30 3.9(5) . . . . ? B6 P2 C25 C30 -121.6(5) . . . . ? C31 P2 C25 C26 -67.5(5) . . . . ? C19 P2 C25 C26 -179.7(4) . . . . ? B6 P2 C25 C26 54.8(5) . . . . ? C30 C25 C26 C27 -0.5(8) . . . . ? P2 C25 C26 C27 -177.0(5) . . . . ? C25 C26 C27 C28 0.8(9) . . . . ? C26 C27 C28 C29 -0.4(9) . . . . ? C27 C28 C29 C30 -0.3(9) . . . . ? C28 C29 C30 C25 0.6(8) . . . . ? C26 C25 C30 C29 -0.2(8) . . . . ? P2 C25 C30 C29 176.1(4) . . . . ? C19 P2 C31 C36 -71.8(5) . . . . ? C25 P2 C31 C36 174.7(4) . . . . ? B6 P2 C31 C36 55.1(5) . . . . ? C19 P2 C31 C32 104.3(5) . . . . ? C25 P2 C31 C32 -9.3(5) . . . . ? B6 P2 C31 C32 -128.9(5) . . . . ? C36 C31 C32 C33 -0.6(9) . . . . ? P2 C31 C32 C33 -176.7(5) . . . . ? C31 C32 C33 C34 -0.3(11) . . . . ? C32 C33 C34 C35 0.8(11) . . . . ? C33 C34 C35 C36 -0.4(10) . . . . ? C34 C35 C36 C31 -0.5(9) . . . . ? C32 C31 C36 C35 1.0(8) . . . . ? P2 C31 C36 C35 177.2(4) . . . . ? C31 P2 B6 B10 26.8(5) . . . . ? C19 P2 B6 B10 147.9(4) . . . . ? C25 P2 B6 B10 -91.7(4) . . . . ? C31 P2 B6 B5 -111.8(5) . . . . ? C19 P2 B6 B5 9.3(6) . . . . ? C25 P2 B6 B5 129.7(5) . . . . ? C31 P2 B6 B9 -37.0(6) . . . . ? C19 P2 B6 B9 84.1(5) . . . . ? C25 P2 B6 B9 -155.5(5) . . . . ? C31 P2 B6 B7 91.1(5) . . . . ? C19 P2 B6 B7 -147.8(5) . . . . ? C25 P2 B6 B7 -27.3(6) . . . . ? C31 P2 B6 Rh2 164.8(3) . . . . ? C19 P2 B6 Rh2 -74.1(4) . . . . ? C25 P2 B6 Rh2 46.4(4) . . . . ? B7 Rh2 B6 B10 13.5(4) . . . . ? B3 Rh2 B6 B10 -32.2(5) . . . . ? P1 Rh2 B6 B10 48.4(6) . . . . ? S1 Rh2 B6 B10 -82.8(4) . . . . ? B5 Rh2 B6 B10 -106.6(5) . . . . ? Cl Rh2 B6 B10 -174.7(4) . . . . ? B7 Rh2 B6 B5 120.1(4) . . . . ? B3 Rh2 B6 B5 74.4(3) . . . . ? P1 Rh2 B6 B5 155.0(3) . . . . ? S1 Rh2 B6 B5 23.8(3) . . . . ? Cl Rh2 B6 B5 -68.1(3) . . . . ? B7 Rh2 B6 B9 78.0(4) . . . . ? B3 Rh2 B6 B9 32.3(4) . . . . ? P1 Rh2 B6 B9 112.9(4) . . . . ? S1 Rh2 B6 B9 -18.3(4) . . . . ? B5 Rh2 B6 B9 -42.1(4) . . . . ? Cl Rh2 B6 B9 -110.2(4) . . . . ? B3 Rh2 B6 B7 -45.7(3) . . . . ? P1 Rh2 B6 B7 34.9(4) . . . . ? S1 Rh2 B6 B7 -96.3(3) . . . . ? B5 Rh2 B6 B7 -120.1(4) . . . . ? Cl Rh2 B6 B7 171.8(2) . . . . ? B7 Rh2 B6 P2 -121.5(5) . . . . ? B3 Rh2 B6 P2 -167.3(4) . . . . ? P1 Rh2 B6 P2 -86.7(4) . . . . ? S1 Rh2 B6 P2 142.2(3) . . . . ? B5 Rh2 B6 P2 118.4(4) . . . . ? Cl Rh2 B6 P2 50.3(4) . . . . ? B5 B6 B7 B10 108.8(5) . . . . ? B9 B6 B7 B10 49.0(4) . . . . ? P2 B6 B7 B10 -90.8(6) . . . . ? Rh2 B6 B7 B10 165.8(4) . . . . ? B10 B6 B7 B3 -104.9(5) . . . . ? B5 B6 B7 B3 3.9(6) . . . . ? B9 B6 B7 B3 -55.9(5) . . . . ? P2 B6 B7 B3 164.3(4) . . . . ? Rh2 B6 B7 B3 60.9(3) . . . . ? B10 B6 B7 B8 -50.1(4) . . . . ? B5 B6 B7 B8 58.7(5) . . . . ? B9 B6 B7 B8 -1.1(4) . . . . ? P2 B6 B7 B8 -140.9(5) . . . . ? Rh2 B6 B7 B8 115.8(4) . . . . ? B10 B6 B7 Rh2 -165.8(4) . . . . ? B5 B6 B7 Rh2 -57.1(4) . . . . ? B9 B6 B7 Rh2 -116.8(4) . . . . ? P2 B6 B7 Rh2 103.4(5) . . . . ? B3 Rh2 B7 B10 98.9(6) . . . . ? P1 Rh2 B7 B10 -175.4(4) . . . . ? B6 Rh2 B7 B10 -13.8(4) . . . . ? S1 Rh2 B7 B10 71.7(5) . . . . ? B5 Rh2 B7 B10 24.6(5) . . . . ? Cl Rh2 B7 B10 -44.2(11) . . . . ? P1 Rh2 B7 B3 85.7(3) . . . . ? B6 Rh2 B7 B3 -112.7(4) . . . . ? S1 Rh2 B7 B3 -27.2(3) . . . . ? B5 Rh2 B7 B3 -74.3(3) . . . . ? Cl Rh2 B7 B3 -143.1(6) . . . . ? B3 Rh2 B7 B6 112.7(4) . . . . ? P1 Rh2 B7 B6 -161.6(2) . . . . ? S1 Rh2 B7 B6 85.5(3) . . . . ? B5 Rh2 B7 B6 38.5(3) . . . . ? Cl Rh2 B7 B6 -30.4(9) . . . . ? B3 Rh2 B7 B8 35.8(4) . . . . ? P1 Rh2 B7 B8 121.5(3) . . . . ? B6 Rh2 B7 B8 -76.9(4) . . . . ? S1 Rh2 B7 B8 8.6(4) . . . . ? B5 Rh2 B7 B8 -38.4(4) . . . . ? Cl Rh2 B7 B8 -107.3(7) . . . . ? B10 B7 B3 B8 21.1(4) . . . . ? B6 B7 B3 B8 78.2(4) . . . . ? Rh2 B7 B3 B8 139.6(4) . . . . ? B10 B7 B3 B4 -20.5(5) . . . . ? B6 B7 B3 B4 36.6(5) . . . . ? B8 B7 B3 B4 -41.6(4) . . . . ? Rh2 B7 B3 B4 98.0(4) . . . . ? B10 B7 B3 S1 -80.9(5) . . . . ? B6 B7 B3 S1 -23.8(6) . . . . ? B8 B7 B3 S1 -102.0(5) . . . . ? Rh2 B7 B3 S1 37.6(4) . . . . ? B10 B7 B3 Rh2 -118.5(4) . . . . ? B6 B7 B3 Rh2 -61.4(3) . . . . ? B8 B7 B3 Rh2 -139.6(4) . . . . ? B4 S1 B3 B8 16.2(4) . . . . ? B5 S1 B3 B8 -41.1(4) . . . . ? Rh2 S1 B3 B8 -106.1(4) . . . . ? B4 S1 B3 B7 86.3(5) . . . . ? B5 S1 B3 B7 29.1(5) . . . . ? Rh2 S1 B3 B7 -35.9(4) . . . . ? B5 S1 B3 B4 -57.2(3) . . . . ? Rh2 S1 B3 B4 -122.3(3) . . . . ? B4 S1 B3 Rh2 122.3(3) . . . . ? B5 S1 B3 Rh2 65.0(2) . . . . ? B7 Rh2 B3 B8 -38.7(4) . . . . ? P1 Rh2 B3 B8 -140.1(4) . . . . ? B6 Rh2 B3 B8 7.4(4) . . . . ? S1 Rh2 B3 B8 105.6(5) . . . . ? B5 Rh2 B3 B8 53.4(4) . . . . ? Cl Rh2 B3 B8 127.4(4) . . . . ? P1 Rh2 B3 B7 -101.5(3) . . . . ? B6 Rh2 B3 B7 46.1(3) . . . . ? S1 Rh2 B3 B7 144.3(4) . . . . ? B5 Rh2 B3 B7 92.1(3) . . . . ? Cl Rh2 B3 B7 166.1(2) . . . . ? B7 Rh2 B3 B4 -96.6(5) . . . . ? P1 Rh2 B3 B4 162.0(4) . . . . ? B6 Rh2 B3 B4 -50.4(4) . . . . ? S1 Rh2 B3 B4 47.7(3) . . . . ? B5 Rh2 B3 B4 -4.4(4) . . . . ? Cl Rh2 B3 B4 69.5(5) . . . . ? B7 Rh2 B3 S1 -144.3(4) . . . . ? P1 Rh2 B3 S1 114.29(15) . . . . ? B6 Rh2 B3 S1 -98.1(2) . . . . ? B5 Rh2 B3 S1 -52.1(2) . . . . ? Cl Rh2 B3 S1 21.8(4) . . . . ? B10 B6 B5 B9 -23.2(4) . . . . ? B7 B6 B5 B9 -83.9(4) . . . . ? P2 B6 B5 B9 114.3(5) . . . . ? Rh2 B6 B5 B9 -135.3(3) . . . . ? B10 B6 B5 B4 17.9(6) . . . . ? B9 B6 B5 B4 41.1(4) . . . . ? B7 B6 B5 B4 -42.8(5) . . . . ? P2 B6 B5 B4 155.4(4) . . . . ? Rh2 B6 B5 B4 -94.2(4) . . . . ? B10 B6 B5 S1 78.0(6) . . . . ? B9 B6 B5 S1 101.1(5) . . . . ? B7 B6 B5 S1 17.2(6) . . . . ? P2 B6 B5 S1 -144.5(4) . . . . ? Rh2 B6 B5 S1 -34.1(4) . . . . ? B10 B6 B5 Rh2 112.1(4) . . . . ? B9 B6 B5 Rh2 135.3(3) . . . . ? B7 B6 B5 Rh2 51.4(3) . . . . ? P2 B6 B5 Rh2 -110.4(4) . . . . ? B4 S1 B5 B6 -83.4(5) . . . . ? B3 S1 B5 B6 -26.8(5) . . . . ? Rh2 S1 B5 B6 34.2(4) . . . . ? B4 S1 B5 B9 -14.0(4) . . . . ? B3 S1 B5 B9 42.6(4) . . . . ? Rh2 S1 B5 B9 103.6(4) . . . . ? B3 S1 B5 B4 56.6(4) . . . . ? Rh2 S1 B5 B4 117.6(3) . . . . ? B4 S1 B5 Rh2 -117.6(3) . . . . ? B3 S1 B5 Rh2 -61.0(2) . . . . ? B7 Rh2 B5 B6 -42.5(3) . . . . ? B3 Rh2 B5 B6 -93.2(3) . . . . ? P1 Rh2 B5 B6 -137.1(4) . . . . ? S1 Rh2 B5 B6 -147.8(4) . . . . ? Cl Rh2 B5 B6 123.9(3) . . . . ? B7 Rh2 B5 B9 -0.9(4) . . . . ? B3 Rh2 B5 B9 -51.7(4) . . . . ? P1 Rh2 B5 B9 -95.6(6) . . . . ? B6 Rh2 B5 B9 41.6(4) . . . . ? S1 Rh2 B5 B9 -106.2(4) . . . . ? Cl Rh2 B5 B9 165.5(3) . . . . ? B7 Rh2 B5 B4 55.1(4) . . . . ? B3 Rh2 B5 B4 4.4(4) . . . . ? P1 Rh2 B5 B4 -39.5(8) . . . . ? B6 Rh2 B5 B4 97.6(5) . . . . ? S1 Rh2 B5 B4 -50.1(3) . . . . ? Cl Rh2 B5 B4 -138.5(4) . . . . ? B7 Rh2 B5 S1 105.3(2) . . . . ? B3 Rh2 B5 S1 54.5(2) . . . . ? P1 Rh2 B5 S1 10.6(6) . . . . ? B6 Rh2 B5 S1 147.8(4) . . . . ? Cl Rh2 B5 S1 -88.31(16) . . . . ? B5 B6 B10 B9 23.9(5) . . . . ? B7 B6 B10 B9 116.6(5) . . . . ? P2 B6 B10 B9 -119.3(4) . . . . ? Rh2 B6 B10 B9 102.6(4) . . . . ? B5 B6 B10 B8 -33.4(6) . . . . ? B9 B6 B10 B8 -57.3(5) . . . . ? B7 B6 B10 B8 59.3(5) . . . . ? P2 B6 B10 B8 -176.6(4) . . . . ? Rh2 B6 B10 B8 45.3(6) . . . . ? B5 B6 B10 B7 -92.7(5) . . . . ? B9 B6 B10 B7 -116.6(5) . . . . ? P2 B6 B10 B7 124.1(4) . . . . ? Rh2 B6 B10 B7 -14.0(4) . . . . ? B3 B7 B10 B6 91.3(5) . . . . ? B8 B7 B10 B6 112.6(5) . . . . ? Rh2 B7 B10 B6 15.7(5) . . . . ? B3 B7 B10 B9 34.6(5) . . . . ? B6 B7 B10 B9 -56.8(4) . . . . ? B8 B7 B10 B9 55.8(5) . . . . ? Rh2 B7 B10 B9 -41.0(6) . . . . ? B3 B7 B10 B8 -21.2(4) . . . . ? B6 B7 B10 B8 -112.6(5) . . . . ? Rh2 B7 B10 B8 -96.8(5) . . . . ? B6 B10 B8 B4 37.7(7) . . . . ? B9 B10 B8 B4 -20.1(5) . . . . ? B7 B10 B8 B4 97.1(6) . . . . ? B6 B10 B8 B3 -36.3(7) . . . . ? B9 B10 B8 B3 -94.1(6) . . . . ? B7 B10 B8 B3 23.1(5) . . . . ? B6 B10 B8 B9 57.8(5) . . . . ? B7 B10 B8 B9 117.2(5) . . . . ? B6 B10 B8 B7 -59.4(4) . . . . ? B9 B10 B8 B7 -117.2(5) . . . . ? B7 B3 B8 B10 -22.3(5) . . . . ? B4 B3 B8 B10 105.9(6) . . . . ? S1 B3 B8 B10 89.2(6) . . . . ? Rh2 B3 B8 B10 16.1(7) . . . . ? B7 B3 B8 B4 -128.2(4) . . . . ? S1 B3 B8 B4 -16.7(4) . . . . ? Rh2 B3 B8 B4 -89.8(4) . . . . ? B7 B3 B8 B9 -83.1(5) . . . . ? B4 B3 B8 B9 45.1(4) . . . . ? S1 B3 B8 B9 28.4(6) . . . . ? Rh2 B3 B8 B9 -44.7(6) . . . . ? B4 B3 B8 B7 128.2(4) . . . . ? S1 B3 B8 B7 111.5(4) . . . . ? Rh2 B3 B8 B7 38.4(4) . . . . ? B3 B7 B8 B10 155.7(5) . . . . ? B6 B7 B8 B10 49.6(4) . . . . ? Rh2 B7 B8 B10 115.0(4) . . . . ? B10 B7 B8 B4 -106.2(6) . . . . ? B3 B7 B8 B4 49.5(5) . . . . ? B6 B7 B8 B4 -56.7(5) . . . . ? Rh2 B7 B8 B4 8.8(6) . . . . ? B10 B7 B8 B3 -155.7(5) . . . . ? B6 B7 B8 B3 -106.2(4) . . . . ? Rh2 B7 B8 B3 -40.7(4) . . . . ? B10 B7 B8 B9 -48.5(4) . . . . ? B3 B7 B8 B9 107.2(5) . . . . ? B6 B7 B8 B9 1.1(5) . . . . ? Rh2 B7 B8 B9 66.5(5) . . . . ? B10 B8 B4 B9 19.8(5) . . . . ? B3 B8 B4 B9 127.2(5) . . . . ? B7 B8 B4 B9 81.2(5) . . . . ? B10 B8 B4 S1 -89.6(6) . . . . ? B3 B8 B4 S1 17.9(4) . . . . ? B9 B8 B4 S1 -109.3(5) . . . . ? B7 B8 B4 S1 -28.1(6) . . . . ? B10 B8 B4 B3 -107.5(6) . . . . ? B9 B8 B4 B3 -127.2(5) . . . . ? B7 B8 B4 B3 -46.1(4) . . . . ? B10 B8 B4 B5 -27.0(7) . . . . ? B3 B8 B4 B5 80.5(4) . . . . ? B9 B8 B4 B5 -46.7(4) . . . . ? B7 B8 B4 B5 34.5(6) . . . . ? B5 S1 B4 B8 87.4(5) . . . . ? B3 S1 B4 B8 -17.0(4) . . . . ? Rh2 S1 B4 B8 32.2(5) . . . . ? B5 S1 B4 B9 15.1(5) . . . . ? B3 S1 B4 B9 -89.3(6) . . . . ? Rh2 S1 B4 B9 -40.1(5) . . . . ? B5 S1 B4 B3 104.5(4) . . . . ? Rh2 S1 B4 B3 49.2(3) . . . . ? B3 S1 B4 B5 -104.5(4) . . . . ? Rh2 S1 B4 B5 -55.2(3) . . . . ? B7 B3 B4 B8 45.5(4) . . . . ? S1 B3 B4 B8 161.9(4) . . . . ? Rh2 B3 B4 B8 109.2(4) . . . . ? B8 B3 B4 B9 -46.7(5) . . . . ? B7 B3 B4 B9 -1.1(6) . . . . ? S1 B3 B4 B9 115.2(5) . . . . ? Rh2 B3 B4 B9 62.5(5) . . . . ? B8 B3 B4 S1 -161.9(4) . . . . ? B7 B3 B4 S1 -116.3(4) . . . . ? Rh2 B3 B4 S1 -52.7(3) . . . . ? B8 B3 B4 B5 -104.0(5) . . . . ? B7 B3 B4 B5 -58.5(5) . . . . ? S1 B3 B4 B5 57.8(3) . . . . ? Rh2 B3 B4 B5 5.1(5) . . . . ? B6 B5 B4 B8 5.1(6) . . . . ? B9 B5 B4 B8 49.6(5) . . . . ? S1 B5 B4 B8 -114.8(5) . . . . ? Rh2 B5 B4 B8 -60.8(5) . . . . ? B6 B5 B4 B9 -44.5(5) . . . . ? S1 B5 B4 B9 -164.3(5) . . . . ? Rh2 B5 B4 B9 -110.3(4) . . . . ? B6 B5 B4 S1 119.8(4) . . . . ? B9 B5 B4 S1 164.3(5) . . . . ? Rh2 B5 B4 S1 54.0(2) . . . . ? B6 B5 B4 B3 61.0(5) . . . . ? B9 B5 B4 B3 105.5(5) . . . . ? S1 B5 B4 B3 -58.8(3) . . . . ? Rh2 B5 B4 B3 -4.8(4) . . . . ? B6 B10 B9 B4 -94.2(5) . . . . ? B8 B10 B9 B4 19.8(5) . . . . ? B7 B10 B9 B4 -36.9(6) . . . . ? B6 B10 B9 B5 -22.9(4) . . . . ? B8 B10 B9 B5 91.1(5) . . . . ? B7 B10 B9 B5 34.4(6) . . . . ? B6 B10 B9 B8 -114.0(5) . . . . ? B7 B10 B9 B8 -56.7(4) . . . . ? B8 B10 B9 B6 114.0(5) . . . . ? B7 B10 B9 B6 57.3(4) . . . . ? B8 B4 B9 B10 -19.7(5) . . . . ? S1 B4 B9 B10 88.0(6) . . . . ? B3 B4 B9 B10 23.5(6) . . . . ? B5 B4 B9 B10 103.5(5) . . . . ? B8 B4 B9 B5 -123.1(5) . . . . ? S1 B4 B9 B5 -15.5(5) . . . . ? B3 B4 B9 B5 -80.0(5) . . . . ? S1 B4 B9 B8 107.7(6) . . . . ? B3 B4 B9 B8 43.1(4) . . . . ? B5 B4 B9 B8 123.1(5) . . . . ? B8 B4 B9 B6 -79.3(5) . . . . ? S1 B4 B9 B6 28.3(7) . . . . ? B3 B4 B9 B6 -36.2(6) . . . . ? B5 B4 B9 B6 43.8(4) . . . . ? B6 B5 B9 B10 22.5(4) . . . . ? B4 B5 B9 B10 -105.8(5) . . . . ? S1 B5 B9 B10 -91.3(5) . . . . ? Rh2 B5 B9 B10 -20.7(5) . . . . ? B6 B5 B9 B4 128.3(5) . . . . ? S1 B5 B9 B4 14.6(4) . . . . ? Rh2 B5 B9 B4 85.1(4) . . . . ? B6 B5 B9 B8 81.8(5) . . . . ? B4 B5 B9 B8 -46.5(5) . . . . ? S1 B5 B9 B8 -31.9(6) . . . . ? Rh2 B5 B9 B8 38.7(5) . . . . ? B4 B5 B9 B6 -128.3(5) . . . . ? S1 B5 B9 B6 -113.7(4) . . . . ? Rh2 B5 B9 B6 -43.2(3) . . . . ? B4 B8 B9 B10 158.3(6) . . . . ? B3 B8 B9 B10 108.6(6) . . . . ? B7 B8 B9 B10 48.6(4) . . . . ? B10 B8 B9 B4 -158.3(6) . . . . ? B3 B8 B9 B4 -49.7(5) . . . . ? B7 B8 B9 B4 -109.7(5) . . . . ? B10 B8 B9 B5 -107.0(5) . . . . ? B4 B8 B9 B5 51.3(5) . . . . ? B3 B8 B9 B5 1.6(6) . . . . ? B7 B8 B9 B5 -58.4(5) . . . . ? B10 B8 B9 B6 -49.7(4) . . . . ? B4 B8 B9 B6 108.6(5) . . . . ? B3 B8 B9 B6 58.9(6) . . . . ? B7 B8 B9 B6 -1.1(5) . . . . ? B5 B6 B9 B10 -154.6(5) . . . . ? B7 B6 B9 B10 -49.2(4) . . . . ? P2 B6 B9 B10 93.1(5) . . . . ? Rh2 B6 B9 B10 -108.1(4) . . . . ? B10 B6 B9 B4 106.7(5) . . . . ? B5 B6 B9 B4 -47.9(5) . . . . ? B7 B6 B9 B4 57.5(5) . . . . ? P2 B6 B9 B4 -160.2(5) . . . . ? Rh2 B6 B9 B4 -1.4(6) . . . . ? B10 B6 B9 B5 154.6(5) . . . . ? B7 B6 B9 B5 105.4(4) . . . . ? P2 B6 B9 B5 -112.3(5) . . . . ? Rh2 B6 B9 B5 46.5(4) . . . . ? B10 B6 B9 B8 50.3(4) . . . . ? B5 B6 B9 B8 -104.3(5) . . . . ? B7 B6 B9 B8 1.1(5) . . . . ? P2 B6 B9 B8 143.4(5) . . . . ? Rh2 B6 B9 B8 -57.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.903 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.573 _refine_diff_density_min -1.195 _refine_diff_density_rms 0.135