Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_General _journal_coden_Cambridge 186 #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name 'Dr Yasuhiro Yamamoto ' _publ_contact_author_address ; Dr Yasuhiro Yamamoto Department of Chemistry Toho University Miyama Funabashi Chiba 274 8510 JAPAN ; _publ_contact_author_email ' YAMAMOTO@CHEM.SCI.TOHO-U.AC.JP ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; Rections of Pentamethylcyclopentadienyl-rhodium and -iridium Complexes bearing P-O Ligands with Alkynes; Unprecedented Formation of Five-, Six and Seven Membered Metallacycles by Single or Double Insertion of Mono- and Disubstituted Alkynes into Metal-Oxygen Bond and Transannular Addition of 1-Alkyne between teh Rhodium Atom and the ispo-Carbon Atom of the Phosphorus Ligand ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Han, Xiao-Hong' 'Sugawara, Kenichiro' 'Yamamoto, Yasuhiro' _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_5b [Cp*Rh(MDMPP-P,O)(CH=CTol)2](PF6) _database_code_CSD 169058 _audit_creation_date 'Thu Jul 26 13:49:56 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C47 H47 F6 O2 P2 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 922.73 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 15.74(1) _cell_length_b 17.42(1) _cell_length_c 16.32(1) _cell_angle_alpha 90 _cell_angle_beta 102.66(6) _cell_angle_gamma 90 _cell_volume 4364(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 6.3 _cell_measurement_temperature 275.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.404 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.526 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.849 _exptl_absorpt_correction_T_max 0.996 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 6781 _diffrn_reflns_av_R_equivalents 0.071 _diffrn_reflns_theta_max 22.50 _diffrn_measured_fraction_theta_max 0.9976 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.9976 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.17 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5701 _reflns_number_gt 1421 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0995 _refine_ls_wR_factor_ref 0.1069 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1421 _refine_ls_number_parameters 238 _refine_ls_goodness_of_fit_ref 1.816 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00058|Fo|^2^]' _refine_ls_shift/su_max 0.0725 _refine_diff_density_max 0.57 _refine_diff_density_min -0.53 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh Rh 0.1321(2) 0.0538(2) 0.2453(2) 0.0518(9) Uani 1.00 d . . . P(1) P 0.2767(7) 0.0310(6) 0.3033(6) 0.066(4) Uiso 1.00 d . . . P(2) P 0.792(1) 0.069(1) 0.351(1) 0.127(6) Uiso 1.00 d . . . F(1) F 0.740(2) 0.015(2) 0.403(2) 0.17(1) Uiso 1.00 d . . . F(2) F 0.835(3) 0.103(2) 0.434(3) 0.25(2) Uiso 1.00 d . . . F(3) F 0.863(3) 0.004(2) 0.363(2) 0.24(2) Uiso 1.00 d . . . F(4) F 0.843(2) 0.124(2) 0.307(2) 0.22(1) Uiso 1.00 d . . . F(5) F 0.749(2) 0.030(2) 0.271(3) 0.23(1) Uiso 1.00 d . . . F(6) F 0.726(2) 0.134(2) 0.343(2) 0.19(1) Uiso 1.00 d . . . O(1) O 0.461(2) 0.027(2) 0.295(2) 0.13(1) Uiso 1.00 d . . . O(2) O 0.193(2) 0.127(1) 0.164(1) 0.050(7) Uiso 1.00 d . . . C(1) C 0.056(3) 0.017(2) 0.330(3) 0.08(1) Uiso 1.00 d . . . C(2) C 0.080(3) 0.093(2) 0.356(2) 0.07(1) Uiso 1.00 d . . . C(3) C 0.056(2) 0.150(2) 0.297(2) 0.05(1) Uiso 1.00 d . . . C(4) C 0.006(3) 0.107(3) 0.231(3) 0.08(1) Uiso 1.00 d . . . C(5) C -0.003(3) 0.028(3) 0.241(3) 0.08(1) Uiso 1.00 d . . . C(6) C 0.053(2) -0.062(2) 0.377(2) 0.08(1) Uiso 1.00 d . . . C(7) C 0.125(3) 0.106(2) 0.447(3) 0.08(1) Uiso 1.00 d . . . C(8) C 0.062(3) 0.228(2) 0.304(2) 0.08(1) Uiso 1.00 d . . . C(9) C -0.050(2) 0.149(2) 0.155(2) 0.07(1) Uiso 1.00 d . . . C(10) C -0.060(3) -0.030(2) 0.194(2) 0.08(1) Uiso 1.00 d . . . C(11) C 0.322(3) 0.095(3) 0.391(3) 0.08(1) Uiso 1.00 d . . . C(12) C 0.318(3) 0.173(3) 0.386(3) 0.11(1) Uiso 1.00 d . . . C(13) C 0.354(4) 0.221(3) 0.446(4) 0.15(2) Uiso 1.00 d . . . C(14) C 0.413(4) 0.195(4) 0.512(4) 0.15(2) Uiso 1.00 d . . . C(15) C 0.430(4) 0.123(4) 0.522(4) 0.16(2) Uiso 1.00 d . . . C(16) C 0.393(4) 0.070(3) 0.454(3) 0.14(2) Uiso 1.00 d . . . C(17) C 0.313(2) -0.072(2) 0.327(2) 0.07(1) Uiso 1.00 d . . . C(18) C 0.295(3) -0.108(3) 0.404(3) 0.12(2) Uiso 1.00 d . . . C(19) C 0.317(3) -0.185(3) 0.413(3) 0.12(2) Uiso 1.00 d . . . C(20) C 0.349(3) -0.223(2) 0.360(3) 0.08(1) Uiso 1.00 d . . . C(21) C 0.367(3) -0.194(3) 0.293(3) 0.11(1) Uiso 1.00 d . . . C(22) C 0.346(3) -0.120(3) 0.274(3) 0.10(1) Uiso 1.00 d . . . C(23) C 0.329(2) 0.075(2) 0.222(2) 0.07(1) Uiso 1.00 d . . . C(24) C 0.425(2) 0.071(2) 0.230(2) 0.06(1) Uiso 1.00 d . . . C(25) C 0.456(3) 0.105(3) 0.166(3) 0.10(1) Uiso 1.00 d . . . C(26) C 0.404(3) 0.142(2) 0.104(2) 0.07(1) Uiso 1.00 d . . . C(27) C 0.316(3) 0.145(2) 0.100(2) 0.08(1) Uiso 1.00 d . . . C(28) C 0.276(3) 0.116(2) 0.157(2) 0.06(1) Uiso 1.00 d . . . C(29) C 0.553(7) 0.023(5) 0.306(6) 0.32(1) Uiso 1.00 d . . . C(30) C 0.132(2) 0.231(2) 0.064(2) 0.05(1) Uiso 1.00 d . . . C(31) C 0.173(2) 0.279(2) 0.118(2) 0.05(1) Uiso 1.00 d . . . C(32) C 0.172(3) 0.356(3) 0.096(3) 0.09(1) Uiso 1.00 d . . . C(33) C 0.123(3) 0.376(3) 0.019(3) 0.09(1) Uiso 1.00 d . . . C(34) C 0.076(3) 0.326(3) -0.036(2) 0.08(1) Uiso 1.00 d . . . C(35) C 0.077(2) 0.254(2) -0.012(2) 0.07(1) Uiso 1.00 d . . . C(36) C 0.125(3) 0.462(3) -0.001(3) 0.17(2) Uiso 1.00 d . . . C(37) C 0.151(3) -0.109(2) 0.151(3) 0.07(1) Uiso 1.00 d . . . C(38) C 0.129(3) -0.155(3) 0.215(3) 0.11(2) Uiso 1.00 d . . . C(39) C 0.136(3) -0.234(3) 0.219(2) 0.08(1) Uiso 1.00 d . . . C(40) C 0.171(4) -0.262(3) 0.164(4) 0.12(2) Uiso 1.00 d . . . C(41) C 0.199(3) -0.227(3) 0.103(3) 0.12(2) Uiso 1.00 d . . . C(42) C 0.189(3) -0.146(3) 0.091(3) 0.10(1) Uiso 1.00 d . . . C(43) C 0.191(4) -0.346(4) 0.164(4) 0.18(2) Uiso 1.00 d . . . C(44) C 0.136(2) 0.150(2) 0.083(2) 0.05(1) Uiso 1.00 d . . . C(45) C 0.100(2) 0.086(2) 0.042(2) 0.07(1) Uiso 1.00 d . . . C(46) C 0.114(2) 0.009(2) 0.069(2) 0.05(1) Uiso 1.00 d . . . C(47) C 0.134(3) -0.026(3) 0.146(3) 0.10(1) Uiso 1.00 d . . . H(1) H -0.0041 -0.0752 0.3875 0.0908 Uiso 1.00 calc . . . H(2) H 0.0689 -0.1067 0.3465 0.0908 Uiso 1.00 calc . . . H(3) H 0.0929 -0.0646 0.4323 0.0908 Uiso 1.00 calc . . . H(4) H 0.0901 0.0925 0.4851 0.1072 Uiso 1.00 calc . . . H(5) H 0.1799 0.0766 0.4640 0.1072 Uiso 1.00 calc . . . H(6) H 0.1444 0.1599 0.4611 0.1072 Uiso 1.00 calc . . . H(7) H 0.1024 0.2488 0.3512 0.0954 Uiso 1.00 calc . . . H(8) H 0.0799 0.2539 0.2539 0.0954 Uiso 1.00 calc . . . H(9) H 0.0060 0.2546 0.3030 0.0954 Uiso 1.00 calc . . . H(10) H -0.0927 0.1821 0.1694 0.0549 Uiso 1.00 calc . . . H(11) H -0.0157 0.1760 0.1244 0.0549 Uiso 1.00 calc . . . H(12) H -0.0834 0.1101 0.1160 0.0549 Uiso 1.00 calc . . . H(13) H -0.1206 -0.0178 0.1928 0.0853 Uiso 1.00 calc . . . H(14) H -0.0533 -0.0320 0.1377 0.0853 Uiso 1.00 calc . . . H(15) H -0.0495 -0.0803 0.2184 0.0853 Uiso 1.00 calc . . . H(16) H 0.2770 0.1913 0.3354 0.1392 Uiso 1.00 calc . . . H(17) H 0.3478 0.2738 0.4337 0.1672 Uiso 1.00 calc . . . H(18) H 0.4163 0.2279 0.5659 0.2333 Uiso 1.00 calc . . . H(19) H 0.4886 0.1240 0.5591 0.1876 Uiso 1.00 calc . . . H(20) H 0.4172 0.0202 0.4746 0.1492 Uiso 1.00 calc . . . H(21) H 0.2688 -0.0822 0.4442 0.1471 Uiso 1.00 calc . . . H(22) H 0.3087 -0.2141 0.4679 0.1636 Uiso 1.00 calc . . . H(23) H 0.3680 -0.2775 0.3761 0.1152 Uiso 1.00 calc . . . H(24) H 0.3975 -0.2317 0.2591 0.1665 Uiso 1.00 calc . . . H(25) H 0.3617 -0.1061 0.2218 0.1268 Uiso 1.00 calc . . . H(26) H 0.5190 0.1007 0.1669 0.1224 Uiso 1.00 calc . . . H(27) H 0.4272 0.1665 0.0551 0.0882 Uiso 1.00 calc . . . H(28) H 0.2764 0.1752 0.0525 0.0911 Uiso 1.00 calc . . . H(29) H 0.2034 0.2628 0.1755 0.0643 Uiso 1.00 calc . . . H(30) H 0.2096 0.3959 0.1305 0.1084 Uiso 1.00 calc . . . H(31) H 0.0387 0.3410 -0.0889 0.1123 Uiso 1.00 calc . . . H(32) H 0.0393 0.2116 -0.0462 0.0780 Uiso 1.00 calc . . . H(33) H 0.1834 0.4817 -0.0007 0.1793 Uiso 1.00 calc . . . H(34) H 0.0883 0.4786 -0.0527 0.1793 Uiso 1.00 calc . . . H(35) H 0.1066 0.4957 0.0429 0.1793 Uiso 1.00 calc . . . H(36) H 0.0953 -0.1270 0.2507 0.1359 Uiso 1.00 calc . . . H(37) H 0.1160 -0.2616 0.2667 0.1222 Uiso 1.00 calc . . . H(38) H 0.2125 -0.2638 0.0653 0.1982 Uiso 1.00 calc . . . H(39) H 0.2096 -0.1372 0.0428 0.1330 Uiso 1.00 calc . . . H(40) H 0.1767 -0.3777 0.2143 0.2019 Uiso 1.00 calc . . . H(41) H 0.1550 -0.3750 0.1169 0.2019 Uiso 1.00 calc . . . H(42) H 0.2503 -0.3641 0.1664 0.2019 Uiso 1.00 calc . . . H(43) H 0.0535 0.0948 -0.0074 0.0995 Uiso 1.00 calc . . . H(44) H 0.1165 -0.0260 0.0226 0.0706 Uiso 1.00 calc . . . H(45) H 0.5813 -0.0024 0.3575 0.3838 Uiso 1.00 calc . . . H(46) H 0.5756 0.0070 0.2619 0.3838 Uiso 1.00 calc . . . H(47) H 0.5798 0.0790 0.3186 0.3838 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh 0.050(2) 0.061(2) 0.043(2) -0.009(3) 0.007(1) 0.008(3) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh P(1) 2.30(1) . . yes Rh O(2) 2.21(2) . . yes Rh C(1) 2.13(4) . . yes Rh C(2) 2.25(4) . . yes Rh C(3) 2.32(4) . . yes Rh C(4) 2.15(4) . . yes Rh C(5) 2.16(4) . . yes Rh C(47) 2.14(4) . . yes P(1) C(11) 1.83(4) . . yes P(1) C(17) 1.89(4) . . yes P(1) C(23) 1.87(4) . . yes P(2) F(1) 1.61(3) . . yes P(2) F(2) 1.50(4) . . yes P(2) F(3) 1.58(4) . . yes P(2) F(4) 1.52(4) . . yes P(2) F(5) 1.50(4) . . yes P(2) F(6) 1.52(3) . . yes O(1) C(24) 1.34(4) . . yes O(1) C(29) 1.42(9) . . yes O(2) C(28) 1.36(4) . . yes O(2) C(44) 1.49(4) . . yes C(1) C(2) 1.43(4) . . yes C(1) C(5) 1.56(5) . . yes C(1) C(6) 1.57(5) . . yes C(2) C(3) 1.38(4) . . yes C(2) C(7) 1.51(5) . . yes C(3) C(4) 1.40(5) . . yes C(3) C(8) 1.37(4) . . yes C(4) C(5) 1.39(5) . . yes C(4) C(9) 1.54(5) . . yes C(5) C(10) 1.45(5) . . yes C(11) C(12) 1.35(5) . . yes C(11) C(16) 1.42(6) . . yes C(12) C(13) 1.32(6) . . yes C(13) C(14) 1.34(7) . . yes C(14) C(15) 1.28(7) . . yes C(15) C(16) 1.45(7) . . yes C(17) C(18) 1.49(5) . . yes C(17) C(22) 1.40(5) . . yes C(18) C(19) 1.39(6) . . yes C(19) C(20) 1.28(5) . . yes C(20) C(21) 1.28(5) . . yes C(21) C(22) 1.34(5) . . yes C(23) C(24) 1.49(4) . . yes C(23) C(28) 1.38(4) . . yes C(24) C(25) 1.39(5) . . yes C(25) C(26) 1.32(5) . . yes C(26) C(27) 1.37(5) . . yes C(27) C(28) 1.33(4) . . yes C(30) C(31) 1.28(4) . . yes C(30) C(35) 1.41(4) . . yes C(30) C(44) 1.43(4) . . yes C(31) C(32) 1.38(5) . . yes C(32) C(33) 1.37(5) . . yes C(33) C(34) 1.35(5) . . yes C(33) C(36) 1.54(6) . . yes C(34) C(35) 1.32(4) . . yes C(37) C(38) 1.41(5) . . yes C(37) C(42) 1.41(5) . . yes C(37) C(47) 1.47(5) . . yes C(38) C(39) 1.38(5) . . yes C(39) C(40) 1.25(6) . . yes C(40) C(41) 1.32(6) . . yes C(40) C(43) 1.50(7) . . yes C(41) C(42) 1.44(6) . . yes C(44) C(45) 1.35(4) . . yes C(45) C(46) 1.41(4) . . yes C(46) C(47) 1.38(5) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Rh O(2) 80.0(7) . . 0_555 yes P(1) Rh C(1) 109(1) . . 0_555 yes P(1) Rh C(2) 102(1) . . 0_555 yes P(1) Rh C(3) 121.3(10) . . 0_555 yes P(1) Rh C(4) 157(1) . . 0_555 yes P(1) Rh C(5) 148(1) . . 0_555 yes P(1) Rh C(47) 91(1) . . 0_555 yes O(2) Rh C(1) 161(1) . . 0_555 yes O(2) Rh C(2) 125(1) . . 0_555 yes O(2) Rh C(3) 97(1) . . 0_555 yes O(2) Rh C(4) 101(1) . . 0_555 yes O(2) Rh C(5) 130(1) . . 0_555 yes O(2) Rh C(47) 81(1) . . 0_555 yes C(1) Rh C(2) 38(1) . . 0_555 yes C(1) Rh C(3) 64(1) . . 0_555 yes C(1) Rh C(4) 64(1) . . 0_555 yes C(1) Rh C(5) 42(1) . . 0_555 yes C(1) Rh C(47) 113(1) . . 0_555 yes C(2) Rh C(3) 35(1) . . 0_555 yes C(2) Rh C(4) 58(1) . . 0_555 yes C(2) Rh C(5) 63(1) . . 0_555 yes C(2) Rh C(47) 150(1) . . 0_555 yes C(3) Rh C(4) 36(1) . . 0_555 yes C(3) Rh C(5) 64(1) . . 0_555 yes C(3) Rh C(47) 146(1) . . 0_555 yes C(4) Rh C(5) 37(1) . . 0_555 yes C(4) Rh C(47) 111(1) . . 0_555 yes C(5) Rh C(47) 91(1) . . 0_555 yes Rh P(1) C(11) 113(1) . . 0_555 yes Rh P(1) C(17) 118(1) . . 0_555 yes Rh P(1) C(23) 100(1) . . 0_555 yes C(11) P(1) C(17) 111(1) . . 0_555 yes C(11) P(1) C(23) 98(1) . . 0_555 yes C(17) P(1) C(23) 112(1) . . 0_555 yes F(1) P(2) F(2) 86(2) . . 0_555 yes F(1) P(2) F(3) 87(1) . . 0_555 yes F(1) P(2) F(4) 176(2) . . 0_555 yes F(1) P(2) F(5) 90(2) . . 0_555 yes F(1) P(2) F(6) 93(1) . . 0_555 yes F(2) P(2) F(3) 90(2) . . 0_555 yes F(2) P(2) F(4) 90(2) . . 0_555 yes F(2) P(2) F(5) 175(2) . . 0_555 yes F(2) P(2) F(6) 87(2) . . 0_555 yes F(3) P(2) F(4) 94(2) . . 0_555 yes F(3) P(2) F(5) 87(2) . . 0_555 yes F(3) P(2) F(6) 177(2) . . 0_555 yes F(4) P(2) F(5) 93(2) . . 0_555 yes F(4) P(2) F(6) 85(2) . . 0_555 yes F(5) P(2) F(6) 95(2) . . 0_555 yes C(24) O(1) C(29) 111(4) . . 0_555 yes Rh O(2) C(28) 121(2) . . 0_555 yes Rh O(2) C(44) 115(1) . . 0_555 yes C(28) O(2) C(44) 111(2) . . 0_555 yes Rh C(1) C(2) 75(2) . . 0_555 yes Rh C(1) C(5) 69(2) . . 0_555 yes Rh C(1) C(6) 131(2) . . 0_555 yes C(2) C(1) C(5) 102(3) . . 0_555 yes C(2) C(1) C(6) 135(3) . . 0_555 yes C(5) C(1) C(6) 119(3) . . 0_555 yes Rh C(2) C(1) 66(2) . . 0_555 yes Rh C(2) C(3) 75(2) . . 0_555 yes Rh C(2) C(7) 131(2) . . 0_555 yes C(1) C(2) C(3) 116(3) . . 0_555 yes C(1) C(2) C(7) 117(3) . . 0_555 yes C(3) C(2) C(7) 126(3) . . 0_555 yes Rh C(3) C(2) 69(2) . . 0_555 yes Rh C(3) C(4) 65(2) . . 0_555 yes Rh C(3) C(8) 135(2) . . 0_555 yes C(2) C(3) C(4) 100(3) . . 0_555 yes C(2) C(3) C(8) 130(4) . . 0_555 yes C(4) C(3) C(8) 128(4) . . 0_555 yes Rh C(4) C(3) 78(2) . . 0_555 yes Rh C(4) C(5) 71(2) . . 0_555 yes Rh C(4) C(9) 130(2) . . 0_555 yes C(3) C(4) C(5) 119(4) . . 0_555 yes C(3) C(4) C(9) 119(3) . . 0_555 yes C(5) C(4) C(9) 120(4) . . 0_555 yes Rh C(5) C(1) 67(2) . . 0_555 yes Rh C(5) C(4) 70(2) . . 0_555 yes Rh C(5) C(10) 130(2) . . 0_555 yes C(1) C(5) C(4) 100(3) . . 0_555 yes C(1) C(5) C(10) 124(3) . . 0_555 yes C(4) C(5) C(10) 133(4) . . 0_555 yes P(1) C(11) C(12) 124(4) . . 0_555 yes P(1) C(11) C(16) 119(4) . . 0_555 yes C(12) C(11) C(16) 111(4) . . 0_555 yes C(11) C(12) C(13) 126(5) . . 0_555 yes C(12) C(13) C(14) 119(6) . . 0_555 yes C(13) C(14) C(15) 121(6) . . 0_555 yes C(14) C(15) C(16) 118(6) . . 0_555 yes C(11) C(16) C(15) 118(5) . . 0_555 yes P(1) C(17) C(18) 117(3) . . 0_555 yes P(1) C(17) C(22) 125(3) . . 0_555 yes C(18) C(17) C(22) 116(3) . . 0_555 yes C(17) C(18) C(19) 113(4) . . 0_555 yes C(18) C(19) C(20) 123(5) . . 0_555 yes C(19) C(20) C(21) 124(5) . . 0_555 yes C(20) C(21) C(22) 119(4) . . 0_555 yes C(17) C(22) C(21) 121(4) . . 0_555 yes P(1) C(23) C(24) 120(2) . . 0_555 yes P(1) C(23) C(28) 118(3) . . 0_555 yes C(24) C(23) C(28) 120(3) . . 0_555 yes O(1) C(24) C(23) 110(3) . . 0_555 yes O(1) C(24) C(25) 133(4) . . 0_555 yes C(23) C(24) C(25) 115(3) . . 0_555 yes C(24) C(25) C(26) 121(4) . . 0_555 yes C(25) C(26) C(27) 120(4) . . 0_555 yes C(26) C(27) C(28) 125(4) . . 0_555 yes O(2) C(28) C(23) 115(3) . . 0_555 yes O(2) C(28) C(27) 127(3) . . 0_555 yes C(23) C(28) C(27) 116(3) . . 0_555 yes C(31) C(30) C(35) 122(3) . . 0_555 yes C(31) C(30) C(44) 120(3) . . 0_555 yes C(35) C(30) C(44) 116(3) . . 0_555 yes C(30) C(31) C(32) 119(3) . . 0_555 yes C(31) C(32) C(33) 117(4) . . 0_555 yes C(32) C(33) C(34) 124(4) . . 0_555 yes C(32) C(33) C(36) 114(4) . . 0_555 yes C(34) C(33) C(36) 121(4) . . 0_555 yes C(33) C(34) C(35) 116(4) . . 0_555 yes C(30) C(35) C(34) 119(3) . . 0_555 yes C(38) C(37) C(42) 118(4) . . 0_555 yes C(38) C(37) C(47) 121(4) . . 0_555 yes C(42) C(37) C(47) 120(4) . . 0_555 yes C(37) C(38) C(39) 124(4) . . 0_555 yes C(38) C(39) C(40) 114(4) . . 0_555 yes C(39) C(40) C(41) 128(5) . . 0_555 yes C(39) C(40) C(43) 120(5) . . 0_555 yes C(41) C(40) C(43) 110(5) . . 0_555 yes C(40) C(41) C(42) 120(5) . . 0_555 yes C(37) C(42) C(41) 113(4) . . 0_555 yes O(2) C(44) C(30) 115(3) . . 0_555 yes O(2) C(44) C(45) 108(3) . . 0_555 yes C(30) C(44) C(45) 135(3) . . 0_555 yes C(44) C(45) C(46) 127(3) . . 0_555 yes C(45) C(46) C(47) 134(3) . . 0_555 yes Rh C(47) C(37) 129(3) . . 0_555 yes Rh C(47) C(46) 111(3) . . 0_555 yes C(37) C(47) C(46) 119(4) . . 0_555 yes #------------------------------------------------------------------------------ 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 Rh P(1) C(11) C(12) -54(4) 0_555 19_1 5_555 55_5 yes Rh P(1) C(11) C(16) 152(3) 0_555 19_1 5_555 55_5 yes Rh P(1) C(17) C(18) -78(3) 0_555 19_1 5_555 55_5 yes Rh P(1) C(17) C(22) 93(3) 0_555 19_1 5_555 55_5 yes Rh P(1) C(23) C(24) -176(2) 0_555 19_1 5_555 55_5 yes Rh P(1) C(23) C(28) 6(3) 0_555 19_1 5_555 55_5 yes Rh O(2) C(28) C(23) -21(4) 0_555 19_1 5_555 55_5 yes Rh O(2) C(28) C(27) 166(3) 0_555 19_1 5_555 55_5 yes Rh O(2) C(44) C(30) 128(2) 0_555 19_1 5_555 55_5 yes Rh O(2) C(44) C(45) -52(3) 0_555 19_1 5_555 55_5 yes Rh C(1) C(2) C(3) 58(3) 0_555 19_1 5_555 55_5 yes Rh C(1) C(2) C(7) -125(3) 0_555 19_1 5_555 55_5 yes Rh C(1) C(5) C(4) -63(2) 0_555 19_1 5_555 55_5 yes Rh C(1) C(5) C(10) 124(4) 0_555 19_1 5_555 55_5 yes Rh C(2) C(1) C(5) -65(2) 0_555 19_1 5_555 55_5 yes Rh C(2) C(1) C(6) 135(5) 0_555 19_1 5_555 55_5 yes Rh C(2) C(3) C(4) 58(2) 0_555 19_1 5_555 55_5 yes Rh C(2) C(3) C(8) -132(4) 0_555 19_1 5_555 55_5 yes Rh C(3) C(2) C(1) -53(3) 0_555 19_1 5_555 55_5 yes Rh C(3) C(2) C(7) 130(4) 0_555 19_1 5_555 55_5 yes Rh C(3) C(4) C(5) 61(3) 0_555 19_1 5_555 55_5 yes Rh C(3) C(4) C(9) -129(3) 0_555 19_1 5_555 55_5 yes Rh C(4) C(3) C(2) -61(2) 0_555 19_1 5_555 55_5 yes Rh C(4) C(3) C(8) 129(4) 0_555 19_1 5_555 55_5 yes Rh C(4) C(5) C(1) 61(2) 0_555 19_1 5_555 55_5 yes Rh C(4) C(5) C(10) -128(5) 0_555 19_1 5_555 55_5 yes Rh C(5) C(1) C(2) 69(2) 0_555 19_1 5_555 55_5 yes Rh C(5) C(1) C(6) -127(3) 0_555 19_1 5_555 55_5 yes Rh C(5) C(4) C(3) -64(3) 0_555 19_1 5_555 55_5 yes Rh C(5) C(4) C(9) 126(3) 0_555 19_1 5_555 55_5 yes Rh C(47) C(37) C(38) 30(6) 0_555 19_1 5_555 55_5 yes Rh C(47) C(37) C(42) -150(3) 0_555 19_1 5_555 55_5 yes Rh C(47) C(46) C(45) 5(6) 0_555 19_1 5_555 55_5 yes P(1) Rh O(2) C(28) 20(2) 0_555 19_1 5_555 55_5 yes P(1) Rh O(2) C(44) 161(2) 0_555 19_1 5_555 55_5 yes P(1) Rh C(1) C(2) 86(2) 0_555 19_1 5_555 55_5 yes P(1) Rh C(1) C(5) -164(1) 0_555 19_1 5_555 55_5 yes P(1) Rh C(1) C(6) -52(3) 0_555 19_1 5_555 55_5 yes P(1) Rh C(2) C(1) -104(2) 0_555 19_1 5_555 55_5 yes P(1) Rh C(2) C(3) 127(2) 0_555 19_1 5_555 55_5 yes P(1) Rh C(2) C(7) 1(4) 0_555 19_1 5_555 55_5 yes P(1) Rh C(3) C(2) -65(2) 0_555 19_1 5_555 55_5 yes P(1) Rh C(3) C(4) -178(2) 0_555 19_1 5_555 55_5 yes P(1) Rh C(3) C(8) 62(4) 0_555 19_1 5_555 55_5 yes P(1) Rh C(4) C(3) 4(4) 0_555 19_1 5_555 55_5 yes P(1) Rh C(4) C(5) -122(3) 0_555 19_1 5_555 55_5 yes P(1) Rh C(4) C(9) 122(3) 0_555 19_1 5_555 55_5 yes P(1) Rh C(5) C(1) 30(3) 0_555 19_1 5_555 55_5 yes P(1) Rh C(5) C(4) 141(2) 0_555 19_1 5_555 55_5 yes P(1) Rh C(5) C(10) -87(4) 0_555 19_1 5_555 55_5 yes P(1) Rh C(47) C(37) 62(4) 0_555 19_1 5_555 55_5 yes P(1) Rh C(47) C(46) -118(3) 0_555 19_1 5_555 55_5 yes P(1) C(11) C(12) C(13) -175(4) 0_555 19_1 5_555 55_5 yes P(1) C(11) C(16) C(15) 177(3) 0_555 19_1 5_555 55_5 yes P(1) C(17) C(18) C(19) 175(3) 0_555 19_1 5_555 55_5 yes P(1) C(17) C(22) C(21) -176(3) 0_555 19_1 5_555 55_5 yes P(1) C(23) C(24) O(1) 6(4) 0_555 19_1 5_555 55_5 yes P(1) C(23) C(24) C(25) 178(2) 0_555 19_1 5_555 55_5 yes P(1) C(23) C(28) O(2) 8(4) 0_555 19_1 5_555 55_5 yes P(1) C(23) C(28) C(27) -179(2) 0_555 19_1 5_555 55_5 yes O(1) C(24) C(23) C(28) -177(3) 0_555 19_1 5_555 55_5 yes O(1) C(24) C(25) C(26) 173(4) 0_555 19_1 5_555 55_5 yes O(2) Rh P(1) C(11) 92(1) 0_555 19_1 5_555 55_5 yes O(2) Rh P(1) C(17) -134(1) 0_555 19_1 5_555 55_5 yes O(2) Rh P(1) C(23) -11(1) 0_555 19_1 5_555 55_5 yes O(2) Rh C(1) C(2) -31(5) 0_555 19_1 5_555 55_5 yes O(2) Rh C(1) C(5) 77(4) 0_555 19_1 5_555 55_5 yes O(2) Rh C(1) C(6) -170(2) 0_555 19_1 5_555 55_5 yes O(2) Rh C(2) C(1) 168(2) 0_555 19_1 5_555 55_5 yes O(2) Rh C(2) C(3) 40(2) 0_555 19_1 5_555 55_5 yes O(2) Rh C(2) C(7) -85(3) 0_555 19_1 5_555 55_5 yes O(2) Rh C(3) C(2) -148(2) 0_555 19_1 5_555 55_5 yes O(2) Rh C(3) C(4) 99(2) 0_555 19_1 5_555 55_5 yes O(2) Rh C(3) C(8) -20(4) 0_555 19_1 5_555 55_5 yes O(2) Rh C(4) C(3) -86(2) 0_555 19_1 5_555 55_5 yes O(2) Rh C(4) C(5) 146(2) 0_555 19_1 5_555 55_5 yes O(2) Rh C(4) C(9) 31(4) 0_555 19_1 5_555 55_5 yes O(2) Rh C(5) C(1) -156(1) 0_555 19_1 5_555 55_5 yes O(2) Rh C(5) C(4) -45(3) 0_555 19_1 5_555 55_5 yes O(2) Rh C(5) C(10) 86(4) 0_555 19_1 5_555 55_5 yes O(2) Rh C(47) C(37) 142(4) 0_555 19_1 5_555 55_5 yes O(2) Rh C(47) C(46) -39(3) 0_555 19_1 5_555 55_5 yes O(2) C(28) C(23) C(24) -168(3) 0_555 19_1 5_555 55_5 yes O(2) C(28) C(27) C(26) 168(3) 0_555 19_1 5_555 55_5 yes O(2) C(44) C(30) C(31) -2(5) 0_555 19_1 5_555 55_5 yes O(2) C(44) C(30) C(35) -178(2) 0_555 19_1 5_555 55_5 yes O(2) C(44) C(45) C(46) -2(5) 0_555 19_1 5_555 55_5 yes C(1) Rh P(1) C(11) -71(1) 0_555 19_1 5_555 55_5 yes C(1) Rh P(1) C(17) 61(1) 0_555 19_1 5_555 55_5 yes C(1) Rh P(1) C(23) -175(1) 0_555 19_1 5_555 55_5 yes C(1) Rh O(2) C(28) 142(4) 0_555 19_1 5_555 55_5 yes C(1) Rh O(2) C(44) -76(4) 0_555 19_1 5_555 55_5 yes C(1) Rh C(2) C(3) -128(3) 0_555 19_1 5_555 55_5 yes C(1) Rh C(2) C(7) 106(4) 0_555 19_1 5_555 55_5 yes C(1) Rh C(3) C(2) 32(2) 0_555 19_1 5_555 55_5 yes C(1) Rh C(3) C(4) -80(2) 0_555 19_1 5_555 55_5 yes C(1) Rh C(3) C(8) 159(4) 0_555 19_1 5_555 55_5 yes C(1) Rh C(4) C(3) 81(2) 0_555 19_1 5_555 55_5 yes C(1) Rh C(4) C(5) -44(2) 0_555 19_1 5_555 55_5 yes C(1) Rh C(4) C(9) -159(4) 0_555 19_1 5_555 55_5 yes C(1) Rh C(5) C(4) 111(3) 0_555 19_1 5_555 55_5 yes C(1) Rh C(5) C(10) -117(4) 0_555 19_1 5_555 55_5 yes C(1) Rh C(47) C(37) -48(4) 0_555 19_1 5_555 55_5 yes C(1) Rh C(47) C(46) 129(3) 0_555 19_1 5_555 55_5 yes C(1) C(2) Rh C(3) 128(3) 0_555 19_1 5_555 55_5 yes C(1) C(2) Rh C(4) 87(2) 0_555 19_1 5_555 55_5 yes C(1) C(2) Rh C(5) 45(2) 0_555 19_1 5_555 55_5 yes C(1) C(2) Rh C(47) 12(4) 0_555 19_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 4(4) 0_555 19_1 5_555 55_5 yes C(1) C(2) C(3) C(8) 173(4) 0_555 19_1 5_555 55_5 yes C(1) C(5) Rh C(2) -40(1) 0_555 19_1 5_555 55_5 yes C(1) C(5) Rh C(3) -79(2) 0_555 19_1 5_555 55_5 yes C(1) C(5) Rh C(4) -111(3) 0_555 19_1 5_555 55_5 yes C(1) C(5) Rh C(47) 124(2) 0_555 19_1 5_555 55_5 yes C(1) C(5) C(4) C(3) -3(5) 0_555 19_1 5_555 55_5 yes C(1) C(5) C(4) C(9) -172(3) 0_555 19_1 5_555 55_5 yes C(2) Rh P(1) C(11) -32(1) 0_555 19_1 5_555 55_5 yes C(2) Rh P(1) C(17) 101(1) 0_555 19_1 5_555 55_5 yes C(2) Rh P(1) C(23) -136(1) 0_555 19_1 5_555 55_5 yes C(2) Rh O(2) C(28) 119(2) 0_555 19_1 5_555 55_5 yes C(2) Rh O(2) C(44) -100(2) 0_555 19_1 5_555 55_5 yes C(2) Rh C(1) C(5) 109(3) 0_555 19_1 5_555 55_5 yes C(2) Rh C(1) C(6) -138(5) 0_555 19_1 5_555 55_5 yes C(2) Rh C(3) C(4) -112(3) 0_555 19_1 5_555 55_5 yes C(2) Rh C(3) C(8) 127(5) 0_555 19_1 5_555 55_5 yes C(2) Rh C(4) C(3) 38(2) 0_555 19_1 5_555 55_5 yes C(2) Rh C(4) C(5) -87(2) 0_555 19_1 5_555 55_5 yes C(2) Rh C(4) C(9) 157(4) 0_555 19_1 5_555 55_5 yes C(2) Rh C(5) C(4) 70(2) 0_555 19_1 5_555 55_5 yes C(2) Rh C(5) C(10) -157(4) 0_555 19_1 5_555 55_5 yes C(2) Rh C(47) C(37) -57(5) 0_555 19_1 5_555 55_5 yes C(2) Rh C(47) C(46) 121(3) 0_555 19_1 5_555 55_5 yes C(2) C(1) Rh C(3) -30(2) 0_555 19_1 5_555 55_5 yes C(2) C(1) Rh C(4) -70(2) 0_555 19_1 5_555 55_5 yes C(2) C(1) Rh C(5) -109(3) 0_555 19_1 5_555 55_5 yes C(2) C(1) Rh C(47) -173(2) 0_555 19_1 5_555 55_5 yes C(2) C(1) C(5) C(4) 5(4) 0_555 19_1 5_555 55_5 yes C(2) C(1) C(5) C(10) -166(3) 0_555 19_1 5_555 55_5 yes C(2) C(3) Rh C(4) 112(3) 0_555 19_1 5_555 55_5 yes C(2) C(3) Rh C(5) 79(2) 0_555 19_1 5_555 55_5 yes C(2) C(3) Rh C(47) 127(3) 0_555 19_1 5_555 55_5 yes C(2) C(3) C(4) C(5) 0(5) 0_555 19_1 5_555 55_5 yes C(2) C(3) C(4) C(9) 168(3) 0_555 19_1 5_555 55_5 yes C(3) Rh P(1) C(11) 0(1) 0_555 19_1 5_555 55_5 yes C(3) Rh P(1) C(17) 133(1) 0_555 19_1 5_555 55_5 yes C(3) Rh P(1) C(23) -104(1) 0_555 19_1 5_555 55_5 yes C(3) Rh O(2) C(28) 141(2) 0_555 19_1 5_555 55_5 yes C(3) Rh O(2) C(44) -78(2) 0_555 19_1 5_555 55_5 yes C(3) Rh C(1) C(5) 79(2) 0_555 19_1 5_555 55_5 yes C(3) Rh C(1) C(6) -168(4) 0_555 19_1 5_555 55_5 yes C(3) Rh C(2) C(7) -125(5) 0_555 19_1 5_555 55_5 yes C(3) Rh C(4) C(5) -126(3) 0_555 19_1 5_555 55_5 yes C(3) Rh C(4) C(9) 118(5) 0_555 19_1 5_555 55_5 yes C(3) Rh C(5) C(4) 31(2) 0_555 19_1 5_555 55_5 yes C(3) Rh C(5) C(10) 163(4) 0_555 19_1 5_555 55_5 yes C(3) Rh C(47) C(37) -128(3) 0_555 19_1 5_555 55_5 yes C(3) Rh C(47) C(46) 50(4) 0_555 19_1 5_555 55_5 yes C(3) C(2) Rh C(4) -40(2) 0_555 19_1 5_555 55_5 yes C(3) C(2) Rh C(5) -82(2) 0_555 19_1 5_555 55_5 yes C(3) C(2) Rh C(47) -115(3) 0_555 19_1 5_555 55_5 yes C(3) C(2) C(1) C(5) -6(5) 0_555 19_1 5_555 55_5 yes C(3) C(2) C(1) C(6) -166(3) 0_555 19_1 5_555 55_5 yes C(3) C(4) Rh C(5) 126(3) 0_555 19_1 5_555 55_5 yes C(3) C(4) Rh C(47) -171(2) 0_555 19_1 5_555 55_5 yes C(3) C(4) C(5) C(10) 167(4) 0_555 19_1 5_555 55_5 yes C(4) Rh P(1) C(11) -2(3) 0_555 19_1 5_555 55_5 yes C(4) Rh P(1) C(17) 130(3) 0_555 19_1 5_555 55_5 yes C(4) Rh P(1) C(23) -106(3) 0_555 19_1 5_555 55_5 yes C(4) Rh O(2) C(28) 177(2) 0_555 19_1 5_555 55_5 yes C(4) Rh O(2) C(44) -41(2) 0_555 19_1 5_555 55_5 yes C(4) Rh C(1) C(5) 39(2) 0_555 19_1 5_555 55_5 yes C(4) Rh C(1) C(6) 151(4) 0_555 19_1 5_555 55_5 yes C(4) Rh C(2) C(7) -165(4) 0_555 19_1 5_555 55_5 yes C(4) Rh C(3) C(8) -119(5) 0_555 19_1 5_555 55_5 yes C(4) Rh C(5) C(10) 131(5) 0_555 19_1 5_555 55_5 yes C(4) Rh C(47) C(37) -118(4) 0_555 19_1 5_555 55_5 yes C(4) Rh C(47) C(46) 59(3) 0_555 19_1 5_555 55_5 yes C(4) C(3) Rh C(5) -32(2) 0_555 19_1 5_555 55_5 yes C(4) C(3) Rh C(47) 14(4) 0_555 19_1 5_555 55_5 yes C(4) C(3) C(2) C(7) -170(3) 0_555 19_1 5_555 55_5 yes C(4) C(5) Rh C(47) -124(2) 0_555 19_1 5_555 55_5 yes C(4) C(5) C(1) C(6) 169(3) 0_555 19_1 5_555 55_5 yes C(5) Rh P(1) C(11) -92(2) 0_555 19_1 5_555 55_5 yes C(5) Rh P(1) C(17) 40(2) 0_555 19_1 5_555 55_5 yes C(5) Rh P(1) C(23) 163(2) 0_555 19_1 5_555 55_5 yes C(5) Rh O(2) C(28) -156(2) 0_555 19_1 5_555 55_5 yes C(5) Rh O(2) C(44) -15(2) 0_555 19_1 5_555 55_5 yes C(5) Rh C(1) C(6) 111(4) 0_555 19_1 5_555 55_5 yes C(5) Rh C(2) C(7) 151(4) 0_555 19_1 5_555 55_5 yes C(5) Rh C(3) C(8) -152(4) 0_555 19_1 5_555 55_5 yes C(5) Rh C(4) C(9) -115(5) 0_555 19_1 5_555 55_5 yes C(5) Rh C(47) C(37) -86(4) 0_555 19_1 5_555 55_5 yes C(5) Rh C(47) C(46) 92(3) 0_555 19_1 5_555 55_5 yes C(5) C(1) Rh C(47) -63(2) 0_555 19_1 5_555 55_5 yes C(5) C(1) C(2) C(7) 169(3) 0_555 19_1 5_555 55_5 yes C(5) C(4) Rh C(47) 62(3) 0_555 19_1 5_555 55_5 yes C(5) C(4) C(3) C(8) -169(4) 0_555 19_1 5_555 55_5 yes C(6) C(1) Rh C(47) 47(4) 0_555 19_1 5_555 55_5 yes C(6) C(1) C(2) C(7) 9(7) 0_555 19_1 5_555 55_5 yes C(6) C(1) C(5) C(10) -2(5) 0_555 19_1 5_555 55_5 yes C(7) C(2) Rh C(47) 118(4) 0_555 19_1 5_555 55_5 yes C(7) C(2) C(3) C(8) -1(7) 0_555 19_1 5_555 55_5 yes C(8) C(3) Rh C(47) -105(4) 0_555 19_1 5_555 55_5 yes C(8) C(3) C(4) C(9) 0(6) 0_555 19_1 5_555 55_5 yes C(9) C(4) Rh C(47) -53(4) 0_555 19_1 5_555 55_5 yes C(9) C(4) C(5) C(10) -1(7) 0_555 19_1 5_555 55_5 yes C(10) C(5) Rh C(47) 7(4) 0_555 19_1 5_555 55_5 yes C(11) P(1) Rh C(47) 173(1) 0_555 19_1 5_555 55_5 yes C(11) P(1) C(17) C(18) 55(3) 0_555 19_1 5_555 55_5 yes C(11) P(1) C(17) C(22) -132(3) 0_555 19_1 5_555 55_5 yes C(11) P(1) C(23) C(24) 67(3) 0_555 19_1 5_555 55_5 yes C(11) P(1) C(23) C(28) -109(3) 0_555 19_1 5_555 55_5 yes C(11) C(12) C(13) C(14) 14(10) 0_555 19_1 5_555 55_5 yes C(11) C(16) C(15) C(14) -17(9) 0_555 19_1 5_555 55_5 yes C(12) C(11) P(1) C(17) 169(4) 0_555 19_1 5_555 55_5 yes C(12) C(11) P(1) C(23) 51(4) 0_555 19_1 5_555 55_5 yes C(12) C(11) C(16) C(15) 21(7) 0_555 19_1 5_555 55_5 yes C(12) C(13) C(14) C(15) -7(10) 0_555 19_1 5_555 55_5 yes C(13) C(12) C(11) C(16) -21(8) 0_555 19_1 5_555 55_5 yes C(13) C(14) C(15) C(16) 9(10) 0_555 19_1 5_555 55_5 yes C(16) C(11) P(1) C(17) 16(4) 0_555 19_1 5_555 55_5 yes C(16) C(11) P(1) C(23) -101(3) 0_555 19_1 5_555 55_5 yes C(17) P(1) Rh C(47) -53(1) 0_555 19_1 5_555 55_5 yes C(17) P(1) C(23) C(24) -49(3) 0_555 19_1 5_555 55_5 yes C(17) P(1) C(23) C(28) 133(2) 0_555 19_1 5_555 55_5 yes C(17) C(18) C(19) C(20) -2(7) 0_555 19_1 5_555 55_5 yes C(17) C(22) C(21) C(20) 5(7) 0_555 19_1 5_555 55_5 yes C(18) C(17) P(1) C(23) 165(3) 0_555 19_1 5_555 55_5 yes C(18) C(17) C(22) C(21) -4(6) 0_555 19_1 5_555 55_5 yes C(18) C(19) C(20) C(21) 3(8) 0_555 19_1 5_555 55_5 yes C(19) C(18) C(17) C(22) 2(6) 0_555 19_1 5_555 55_5 yes C(19) C(20) C(21) C(22) -4(8) 0_555 19_1 5_555 55_5 yes C(22) C(17) P(1) C(23) -23(4) 0_555 19_1 5_555 55_5 yes C(23) P(1) Rh C(47) 69(1) 0_555 19_1 5_555 55_5 yes C(23) C(24) O(1) C(29) -178(5) 0_555 19_1 5_555 55_5 yes C(23) C(24) C(25) C(26) 3(6) 0_555 19_1 5_555 55_5 yes C(23) C(28) O(2) C(44) -163(3) 0_555 19_1 5_555 55_5 yes C(23) C(28) C(27) C(26) -2(6) 0_555 19_1 5_555 55_5 yes C(24) C(23) C(28) C(27) 4(5) 0_555 19_1 5_555 55_5 yes C(24) C(25) C(26) C(27) -2(7) 0_555 19_1 5_555 55_5 yes C(25) C(24) O(1) C(29) 10(7) 0_555 19_1 5_555 55_5 yes C(25) C(24) C(23) C(28) -4(5) 0_555 19_1 5_555 55_5 yes C(25) C(26) C(27) C(28) 1(7) 0_555 19_1 5_555 55_5 yes C(27) C(28) O(2) C(44) 24(5) 0_555 19_1 5_555 55_5 yes C(28) O(2) Rh C(47) -72(2) 0_555 19_1 5_555 55_5 yes C(28) O(2) C(44) C(30) -87(3) 0_555 19_1 5_555 55_5 yes C(28) O(2) C(44) C(45) 91(3) 0_555 19_1 5_555 55_5 yes C(30) C(31) C(32) C(33) 2(6) 0_555 19_1 5_555 55_5 yes C(30) C(35) C(34) C(33) -5(6) 0_555 19_1 5_555 55_5 yes C(30) C(44) C(45) C(46) 176(4) 0_555 19_1 5_555 55_5 yes C(31) C(30) C(35) C(34) 9(6) 0_555 19_1 5_555 55_5 yes C(31) C(30) C(44) C(45) 178(4) 0_555 19_1 5_555 55_5 yes C(31) C(32) C(33) C(34) 0(6) 0_555 19_1 5_555 55_5 yes C(31) C(32) C(33) C(36) -179(3) 0_555 19_1 5_555 55_5 yes C(32) C(31) C(30) C(35) -7(5) 0_555 19_1 5_555 55_5 yes C(32) C(31) C(30) C(44) 176(3) 0_555 19_1 5_555 55_5 yes C(32) C(33) C(34) C(35) 0(6) 0_555 19_1 5_555 55_5 yes C(34) C(35) C(30) C(44) -174(3) 0_555 19_1 5_555 55_5 yes C(35) C(30) C(44) C(45) 2(6) 0_555 19_1 5_555 55_5 yes C(35) C(34) C(33) C(36) -178(4) 0_555 19_1 5_555 55_5 yes C(37) C(38) C(39) C(40) 6(8) 0_555 19_1 5_555 55_5 yes C(37) C(42) C(41) C(40) 3(7) 0_555 19_1 5_555 55_5 yes C(37) C(47) C(46) C(45) -175(4) 0_555 19_1 5_555 55_5 yes C(38) C(37) C(42) C(41) 1(6) 0_555 19_1 5_555 55_5 yes C(38) C(37) C(47) C(46) -148(4) 0_555 19_1 5_555 55_5 yes C(38) C(39) C(40) C(41) -1(9) 0_555 19_1 5_555 55_5 yes C(38) C(39) C(40) C(43) 173(5) 0_555 19_1 5_555 55_5 yes C(39) C(38) C(37) C(42) -5(7) 0_555 19_1 5_555 55_5 yes C(39) C(38) C(37) C(47) 173(4) 0_555 19_1 5_555 55_5 yes C(39) C(40) C(41) C(42) -3(10) 0_555 19_1 5_555 55_5 yes C(41) C(42) C(37) C(47) -178(4) 0_555 19_1 5_555 55_5 yes C(42) C(37) C(47) C(46) 31(6) 0_555 19_1 5_555 55_5 yes C(42) C(41) C(40) C(43) -178(4) 0_555 19_1 5_555 55_5 yes C(44) O(2) Rh C(47) 68(2) 0_555 19_1 5_555 55_5 yes C(44) C(45) C(46) C(47) 31(8) 0_555 19_1 5_555 55_5 yes C(44) C(45) C(46) C(47) 31(8) 0_555 19_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(29) 3.0(1) . . ? F(1) C(7) 3.56(5) . 3_656 ? F(2) C(13) 3.08(7) . 4_555 ? F(2) C(6) 3.28(6) . 3_656 ? F(3) C(6) 3.16(5) . 1_655 ? F(3) C(1) 3.19(6) . 1_655 ? F(3) C(5) 3.22(5) . 1_655 ? F(3) C(10) 3.29(5) . 1_655 ? F(4) C(4) 3.11(5) . 1_655 ? F(4) C(5) 3.31(5) . 1_655 ? F(4) C(9) 3.32(5) . 1_655 ? F(4) C(3) 3.42(5) . 1_655 ? F(4) C(13) 3.51(7) . 4_555 ? F(5) C(29) 3.3(1) . . ? F(5) C(32) 3.47(6) . 4_555 ? F(6) C(29) 3.3(1) . . ? F(6) C(13) 3.43(7) . 4_555 ? F(6) C(8) 3.47(6) . 4_555 ? C(26) C(36) 3.53(7) . 2_545 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_Compound_5c_[CpRh(MDMPP-P,O)(CHCC6H4COOMe)2](PF6) _database_code_CSD 169059 _audit_creation_date 'Thu Jul 26 14:19:52 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C49 H47 F6 O6 P2 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 1010.75 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 15.534(3) _cell_length_b 19.986(3) _cell_length_c 15.757(3) _cell_angle_alpha 90 _cell_angle_beta 103.70(1) _cell_angle_gamma 90 _cell_volume 4752(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 16 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 11.7 _cell_measurement_temperature 299.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.496 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.976 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8992 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_theta_max 25.02 _diffrn_measured_fraction_theta_max 0.9980 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.9980 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 3.80 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8370 _reflns_number_gt 3298 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0630 _refine_ls_wR_factor_ref 0.0747 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3298 _refine_ls_number_parameters 577 _refine_ls_goodness_of_fit_ref 1.222 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]' _refine_ls_shift/su_max 0.0458 _refine_diff_density_max 0.63 _refine_diff_density_min -0.44 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh Rh 0.12887(6) 0.06338(5) 0.24755(6) 0.0399(3) Uani 1.00 d . . . P(1) P 0.2772(2) 0.0444(2) 0.3058(2) 0.045(1) Uani 1.00 d . . . P(2) P 0.8034(3) 0.1093(3) 0.3690(3) 0.079(2) Uani 1.00 d . . . F(1) F 0.8578(7) 0.1639(6) 0.3324(8) 0.152(5) Uani 1.00 d . . . F(2) F 0.8838(6) 0.0602(6) 0.3861(7) 0.139(5) Uani 1.00 d . . . F(3) F 0.8437(8) 0.1378(6) 0.4639(7) 0.146(5) Uani 1.00 d . . . F(4) F 0.7692(10) 0.0803(7) 0.2801(7) 0.172(6) Uani 1.00 d . . . F(5) F 0.7259(6) 0.1591(6) 0.3580(9) 0.150(5) Uani 1.00 d . . . F(6) F 0.7532(5) 0.0553(5) 0.4128(6) 0.106(4) Uani 1.00 d . . . O(1) O 0.4695(5) 0.0490(5) 0.3047(7) 0.085(4) Uani 1.00 d . . . O(2) O 0.1864(5) 0.1309(4) 0.1642(5) 0.044(3) Uani 1.00 d . . . O(3) O 0.1607(8) 0.4605(5) 0.0433(8) 0.092(4) Uani 1.00 d . . . O(4) O 0.0549(8) 0.4432(6) -0.0783(7) 0.099(4) Uani 1.00 d . . . O(5) O 0.167(1) -0.3153(6) 0.2341(9) 0.133(6) Uani 1.00 d . . . O(6) O 0.219(1) -0.3191(6) 0.1147(8) 0.137(6) Uani 1.00 d . . . C(1) C 0.0470(8) 0.0263(7) 0.3314(8) 0.049(4) Uani 1.00 d . . . C(2) C -0.0119(7) 0.0408(7) 0.2483(8) 0.050(4) Uani 1.00 d . . . C(3) C -0.0054(8) 0.1071(7) 0.2290(8) 0.051(4) Uani 1.00 d . . . C(4) C 0.0524(9) 0.1389(7) 0.3071(9) 0.055(5) Uani 1.00 d . . . C(5) C 0.0823(8) 0.0899(8) 0.3687(9) 0.053(4) Uani 1.00 d . . . C(6) C 0.0512(9) -0.0342(8) 0.3869(9) 0.073(5) Uani 1.00 d . . . C(7) C -0.0733(9) -0.0097(8) 0.1931(10) 0.077(5) Uani 1.00 d . . . C(8) C -0.0606(10) 0.1433(9) 0.155(1) 0.093(6) Uani 1.00 d . . . C(9) C 0.066(1) 0.2118(8) 0.315(1) 0.083(6) Uani 1.00 d . . . C(10) C 0.1311(10) 0.1004(9) 0.4620(8) 0.083(5) Uani 1.00 d . . . C(11) C 0.3138(7) -0.0411(6) 0.3213(8) 0.051(4) Uani 1.00 d . . . C(12) C 0.2967(8) -0.0770(7) 0.3902(8) 0.058(5) Uani 1.00 d . . . C(13) C 0.317(1) -0.1449(8) 0.404(1) 0.078(6) Uani 1.00 d . . . C(14) C 0.356(1) -0.1767(8) 0.343(1) 0.081(6) Uani 1.00 d . . . C(15) C 0.3746(9) -0.1400(9) 0.2749(10) 0.078(6) Uani 1.00 d . . . C(16) C 0.3532(8) -0.0740(7) 0.2620(8) 0.056(4) Uani 1.00 d . . . C(17) C 0.3296(8) 0.0903(7) 0.4040(8) 0.055(4) Uani 1.00 d . . . C(18) C 0.3128(9) 0.1586(9) 0.4052(9) 0.071(5) Uani 1.00 d . . . C(19) C 0.354(1) 0.1960(8) 0.477(1) 0.093(7) Uani 1.00 d . . . C(20) C 0.410(1) 0.168(1) 0.547(1) 0.110(8) Uani 1.00 d . . . C(21) C 0.430(1) 0.101(1) 0.544(1) 0.098(7) Uani 1.00 d . . . C(22) C 0.3900(9) 0.0636(8) 0.4746(8) 0.076(5) Uani 1.00 d . . . C(23) C 0.3290(8) 0.0856(6) 0.2287(8) 0.045(4) Uani 1.00 d . . . C(24) C 0.4229(8) 0.0850(7) 0.2390(10) 0.061(5) Uani 1.00 d . . . C(25) C 0.4571(9) 0.1206(8) 0.181(1) 0.070(5) Uani 1.00 d . . . C(26) C 0.4045(10) 0.1568(7) 0.1141(10) 0.065(5) Uani 1.00 d . . . C(27) C 0.3136(8) 0.1589(6) 0.1045(8) 0.052(4) Uani 1.00 d . . . C(28) C 0.2784(8) 0.1242(6) 0.1633(7) 0.048(4) Uani 1.00 d . . . C(29) C 0.562(1) 0.054(1) 0.322(2) 0.18(1) Uani 1.00 d . . . C(30) C 0.1280(8) 0.1454(7) 0.0818(7) 0.044(4) Uani 1.00 d . . . C(31) C 0.0907(8) 0.0924(7) 0.0368(8) 0.049(4) Uani 1.00 d . . . C(32) C 0.1062(8) 0.0235(7) 0.0647(8) 0.054(5) Uani 1.00 d . . . C(33) C 0.1296(7) -0.0008(7) 0.1457(8) 0.048(4) Uani 1.00 d . . . C(34) C 0.1174(8) 0.2163(7) 0.0639(8) 0.046(4) Uani 1.00 d . . . C(35) C 0.1603(8) 0.2657(7) 0.1190(8) 0.053(4) Uani 1.00 d . . . C(36) C 0.1563(8) 0.3315(7) 0.0970(8) 0.051(4) Uani 1.00 d . . . C(37) C 0.1053(9) 0.3511(7) 0.0163(9) 0.055(5) Uani 1.00 d . . . C(38) C 0.0585(9) 0.3039(8) -0.0408(8) 0.059(5) Uani 1.00 d . . . C(39) C 0.0640(9) 0.2379(7) -0.0184(8) 0.055(4) Uani 1.00 d . . . C(40) C 0.103(1) 0.4221(7) -0.011(1) 0.068(6) Uani 1.00 d . . . C(41) C 0.165(1) 0.5287(9) 0.020(1) 0.110(8) Uani 1.00 d . . . C(42) C 0.1442(7) -0.0745(7) 0.1501(8) 0.050(4) Uani 1.00 d . . . C(43) C 0.1264(9) -0.1130(7) 0.2182(9) 0.060(5) Uani 1.00 d . . . C(44) C 0.1393(10) -0.1819(8) 0.2219(9) 0.071(6) Uani 1.00 d . . . C(45) C 0.1716(9) -0.2164(7) 0.1613(9) 0.061(5) Uani 1.00 d . . . C(46) C 0.1909(9) -0.1776(8) 0.0929(9) 0.063(5) Uani 1.00 d . . . C(47) C 0.1783(8) -0.1095(7) 0.0880(9) 0.055(5) Uani 1.00 d . . . C(48) C 0.190(1) -0.2894(8) 0.166(1) 0.091(7) Uani 1.00 d . . . C(49) C 0.181(2) -0.3871(9) 0.245(2) 0.20(1) Uani 1.00 d . . . H(1) H 0.0184 -0.0290 0.4301 0.0881 Uiso 1.00 calc . . . H(2) H 0.0246 -0.0729 0.3506 0.0881 Uiso 1.00 calc . . . H(3) H 0.1103 -0.0466 0.4135 0.0881 Uiso 1.00 calc . . . H(4) H -0.1330 0.0025 0.1874 0.0890 Uiso 1.00 calc . . . H(5) H -0.0610 -0.0134 0.1368 0.0890 Uiso 1.00 calc . . . H(6) H -0.0639 -0.0534 0.2205 0.0890 Uiso 1.00 calc . . . H(7) H -0.0441 0.1888 0.1542 0.1051 Uiso 1.00 calc . . . H(8) H -0.0520 0.1232 0.1004 0.1051 Uiso 1.00 calc . . . H(9) H -0.1215 0.1396 0.1536 0.1051 Uiso 1.00 calc . . . H(10) H 0.1269 0.2226 0.3254 0.0962 Uiso 1.00 calc . . . H(11) H 0.0359 0.2347 0.2610 0.0962 Uiso 1.00 calc . . . H(12) H 0.0422 0.2298 0.3605 0.0962 Uiso 1.00 calc . . . H(13) H 0.1454 0.0590 0.4918 0.0977 Uiso 1.00 calc . . . H(14) H 0.1861 0.1245 0.4656 0.0977 Uiso 1.00 calc . . . H(15) H 0.0969 0.1266 0.4935 0.0977 Uiso 1.00 calc . . . H(16) H 0.2679 -0.0552 0.4309 0.0674 Uiso 1.00 calc . . . H(17) H 0.3078 -0.1686 0.4550 0.1009 Uiso 1.00 calc . . . H(18) H 0.3713 -0.2259 0.3483 0.0897 Uiso 1.00 calc . . . H(19) H 0.4059 -0.1620 0.2359 0.0980 Uiso 1.00 calc . . . H(20) H 0.3628 -0.0515 0.2105 0.0622 Uiso 1.00 calc . . . H(21) H 0.2714 0.1794 0.3554 0.0877 Uiso 1.00 calc . . . H(22) H 0.3387 0.2429 0.4778 0.1079 Uiso 1.00 calc . . . H(23) H 0.4344 0.1961 0.5979 0.1325 Uiso 1.00 calc . . . H(24) H 0.4717 0.0806 0.5937 0.1241 Uiso 1.00 calc . . . H(25) H 0.4057 0.0158 0.4731 0.0927 Uiso 1.00 calc . . . H(26) H 0.5210 0.1222 0.1869 0.0800 Uiso 1.00 calc . . . H(27) H 0.4302 0.1808 0.0711 0.0727 Uiso 1.00 calc . . . H(28) H 0.2752 0.1858 0.0574 0.0596 Uiso 1.00 calc . . . H(29) H 0.5914 0.0297 0.3709 0.2005 Uiso 1.00 calc . . . H(30) H 0.5847 0.0440 0.2728 0.2005 Uiso 1.00 calc . . . H(31) H 0.5795 0.1025 0.3361 0.2005 Uiso 1.00 calc . . . H(32) H 0.0486 0.0998 -0.0194 0.0645 Uiso 1.00 calc . . . H(33) H 0.0988 -0.0092 0.0178 0.0640 Uiso 1.00 calc . . . H(34) H 0.1974 0.2526 0.1762 0.0676 Uiso 1.00 calc . . . H(35) H 0.1877 0.3648 0.1382 0.0608 Uiso 1.00 calc . . . H(36) H 0.0217 0.3173 -0.0984 0.0716 Uiso 1.00 calc . . . H(37) H 0.0310 0.2043 -0.0574 0.0724 Uiso 1.00 calc . . . H(38) H 0.2111 0.5531 0.0635 0.1282 Uiso 1.00 calc . . . H(39) H 0.1827 0.5348 -0.0349 0.1282 Uiso 1.00 calc . . . H(40) H 0.1116 0.5532 0.0157 0.1282 Uiso 1.00 calc . . . H(41) H 0.1032 -0.0907 0.2636 0.0702 Uiso 1.00 calc . . . H(42) H 0.1262 -0.2070 0.2705 0.0896 Uiso 1.00 calc . . . H(43) H 0.2124 -0.2012 0.0473 0.0764 Uiso 1.00 calc . . . H(44) H 0.1954 -0.0848 0.0396 0.0679 Uiso 1.00 calc . . . H(45) H 0.1617 -0.3999 0.2956 0.2195 Uiso 1.00 calc . . . H(46) H 0.1433 -0.4084 0.1950 0.2195 Uiso 1.00 calc . . . H(47) H 0.2394 -0.3972 0.2494 0.2195 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh 0.0312(5) 0.0530(6) 0.0359(5) -0.0024(6) 0.0088(3) 0.0030(6) P(1) 0.036(2) 0.059(3) 0.039(2) -0.001(2) 0.006(1) 0.006(2) P(2) 0.052(2) 0.112(4) 0.077(3) 0.011(3) 0.026(2) 0.021(3) F(1) 0.131(9) 0.16(1) 0.19(1) 0.012(8) 0.093(9) 0.078(9) F(2) 0.084(7) 0.19(1) 0.156(9) 0.061(8) 0.063(7) 0.054(9) F(3) 0.16(1) 0.14(1) 0.122(9) 0.001(8) 0.015(8) 0.015(8) F(4) 0.23(1) 0.19(1) 0.066(7) 0.02(1) -0.021(8) -0.008(8) F(5) 0.082(7) 0.15(1) 0.24(1) 0.049(7) 0.070(8) 0.084(9) F(6) 0.075(5) 0.112(7) 0.143(8) 0.000(6) 0.049(6) 0.039(7) O(1) 0.029(5) 0.119(9) 0.100(8) -0.002(5) 0.001(5) 0.041(7) O(2) 0.038(5) 0.055(6) 0.041(5) -0.005(4) 0.009(4) 0.004(4) O(3) 0.116(9) 0.057(8) 0.105(9) -0.003(7) 0.025(7) 0.003(7) O(4) 0.14(1) 0.073(8) 0.084(8) 0.010(7) 0.020(7) 0.024(7) O(5) 0.24(2) 0.049(8) 0.13(1) 0.008(9) 0.09(1) 0.020(8) O(6) 0.26(2) 0.065(9) 0.11(1) 0.017(10) 0.09(1) -0.008(7) C(1) 0.042(8) 0.059(10) 0.053(9) 0.004(7) 0.025(7) 0.018(8) C(2) 0.027(6) 0.08(1) 0.044(8) -0.008(6) 0.011(6) -0.002(7) C(3) 0.043(8) 0.07(1) 0.047(8) -0.003(7) 0.023(7) 0.018(8) C(4) 0.056(8) 0.043(9) 0.07(1) -0.001(7) 0.034(8) -0.012(8) C(5) 0.035(7) 0.07(1) 0.058(9) 0.014(7) 0.025(7) 0.016(8) C(6) 0.069(9) 0.10(1) 0.062(9) 0.014(8) 0.039(8) 0.027(8) C(7) 0.051(9) 0.11(1) 0.08(1) -0.004(9) 0.016(8) -0.002(9) C(8) 0.062(10) 0.13(2) 0.09(1) 0.04(1) 0.028(9) 0.04(1) C(9) 0.09(1) 0.07(1) 0.10(1) 0.002(9) 0.048(10) -0.009(9) C(10) 0.069(10) 0.14(1) 0.035(8) -0.011(10) 0.015(7) -0.009(9) C(11) 0.038(7) 0.066(10) 0.047(8) -0.011(6) 0.009(6) 0.000(7) C(12) 0.050(8) 0.07(1) 0.053(8) 0.001(7) 0.007(6) 0.020(7) C(13) 0.08(1) 0.07(1) 0.07(1) -0.005(9) -0.005(9) 0.026(9) C(14) 0.07(1) 0.06(1) 0.10(1) 0.017(9) 0.00(1) -0.02(1) C(15) 0.051(9) 0.11(1) 0.07(1) 0.020(10) 0.006(8) -0.01(1) C(16) 0.047(8) 0.07(1) 0.046(7) 0.024(7) 0.010(6) 0.001(8) C(17) 0.041(7) 0.08(1) 0.041(8) 0.003(7) -0.001(6) -0.008(7) C(18) 0.058(9) 0.08(1) 0.07(1) 0.020(9) 0.003(8) -0.009(9) C(19) 0.10(1) 0.07(1) 0.10(1) 0.00(1) 0.01(1) -0.02(1) C(20) 0.11(2) 0.10(2) 0.09(1) 0.00(1) -0.02(1) -0.04(1) C(21) 0.10(1) 0.11(2) 0.07(1) 0.02(1) -0.021(10) 0.00(1) C(22) 0.079(10) 0.09(1) 0.048(8) 0.01(1) -0.013(7) -0.016(9) C(23) 0.046(7) 0.045(9) 0.045(7) 0.001(6) 0.014(6) 0.006(6) C(24) 0.040(8) 0.08(1) 0.073(10) -0.004(7) 0.026(8) 0.015(8) C(25) 0.040(8) 0.08(1) 0.08(1) -0.002(8) 0.011(8) -0.006(10) C(26) 0.07(1) 0.06(1) 0.09(1) -0.019(8) 0.051(9) -0.007(8) C(27) 0.051(8) 0.041(8) 0.068(9) -0.013(6) 0.021(7) -0.005(7) C(28) 0.042(8) 0.064(9) 0.042(8) -0.011(7) 0.016(6) -0.002(7) C(29) 0.034(9) 0.23(3) 0.27(3) 0.00(1) -0.01(1) 0.11(2) C(30) 0.050(8) 0.052(9) 0.033(7) -0.006(7) 0.017(6) 0.015(6) C(31) 0.054(8) 0.045(8) 0.046(8) -0.008(7) 0.006(6) 0.006(7) C(32) 0.057(9) 0.06(1) 0.046(8) -0.004(7) 0.007(7) -0.011(7) C(33) 0.034(7) 0.051(9) 0.054(8) -0.006(6) 0.000(6) 0.021(7) C(34) 0.046(7) 0.052(9) 0.045(8) -0.008(7) 0.018(6) 0.000(7) C(35) 0.055(9) 0.06(1) 0.049(8) -0.007(7) 0.018(7) 0.001(7) C(36) 0.040(7) 0.06(1) 0.058(9) 0.001(7) 0.017(6) -0.001(7) C(37) 0.056(9) 0.053(9) 0.066(10) 0.015(7) 0.034(8) 0.023(8) C(38) 0.061(9) 0.06(1) 0.053(9) 0.013(8) 0.016(7) 0.008(8) C(39) 0.063(9) 0.059(10) 0.042(8) -0.004(7) 0.014(7) -0.001(7) C(40) 0.09(1) 0.05(1) 0.07(1) 0.011(9) 0.037(9) -0.002(9) C(41) 0.15(2) 0.06(1) 0.13(2) 0.01(1) 0.05(1) 0.02(1) C(42) 0.032(6) 0.07(1) 0.046(7) -0.002(7) 0.004(5) 0.003(7) C(43) 0.057(9) 0.06(1) 0.062(10) 0.016(8) 0.013(8) 0.013(7) C(44) 0.09(1) 0.07(1) 0.06(1) -0.006(9) 0.039(9) 0.018(8) C(45) 0.076(10) 0.05(1) 0.046(8) -0.008(8) 0.003(7) -0.009(8) C(46) 0.063(9) 0.07(1) 0.052(9) -0.015(8) 0.017(7) -0.024(8) C(47) 0.051(8) 0.049(10) 0.064(10) -0.007(7) 0.011(7) -0.002(8) C(48) 0.14(2) 0.05(1) 0.08(1) 0.00(1) 0.03(1) 0.00(1) C(49) 0.43(5) 0.04(1) 0.18(2) 0.03(2) 0.18(3) 0.03(1) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh P(1) 2.300(3) . . yes Rh O(2) 2.214(7) . . yes Rh C(1) 2.17(1) . . yes Rh C(2) 2.23(1) . . yes Rh C(3) 2.22(1) . . yes Rh C(4) 2.26(1) . . yes Rh C(5) 2.26(1) . . yes Rh C(33) 2.06(1) . . yes P(1) C(11) 1.80(1) . . yes P(1) C(17) 1.82(1) . . yes P(1) C(23) 1.81(1) . . yes P(2) F(1) 1.57(1) . . yes P(2) F(2) 1.559(10) . . yes P(2) F(3) 1.58(1) . . yes P(2) F(4) 1.49(1) . . yes P(2) F(5) 1.540(10) . . yes P(2) F(6) 1.582(9) . . yes O(1) C(24) 1.33(2) . . yes O(1) C(29) 1.40(2) . . yes O(2) C(28) 1.44(1) . . yes O(2) C(30) 1.43(1) . . yes O(3) C(40) 1.33(2) . . yes O(3) C(41) 1.42(2) . . yes O(4) C(40) 1.22(2) . . yes O(5) C(48) 1.32(2) . . yes O(5) C(49) 1.46(2) . . yes O(6) C(48) 1.18(2) . . yes C(1) C(2) 1.44(2) . . yes C(1) C(5) 1.45(2) . . yes C(1) C(6) 1.49(2) . . yes C(2) C(3) 1.37(2) . . yes C(2) C(7) 1.51(2) . . yes C(3) C(4) 1.48(2) . . yes C(3) C(8) 1.47(2) . . yes C(4) C(5) 1.38(2) . . yes C(4) C(9) 1.47(2) . . yes C(5) C(10) 1.50(2) . . yes C(11) C(12) 1.38(2) . . yes C(11) C(16) 1.40(2) . . yes C(12) C(13) 1.40(2) . . yes C(13) C(14) 1.41(2) . . yes C(14) C(15) 1.38(2) . . yes C(15) C(16) 1.36(2) . . yes C(17) C(18) 1.39(2) . . yes C(17) C(22) 1.38(2) . . yes C(18) C(19) 1.38(2) . . yes C(19) C(20) 1.36(2) . . yes C(20) C(21) 1.38(2) . . yes C(21) C(22) 1.35(2) . . yes C(23) C(24) 1.43(2) . . yes C(23) C(28) 1.37(2) . . yes C(24) C(25) 1.36(2) . . yes C(25) C(26) 1.38(2) . . yes C(26) C(27) 1.39(2) . . yes C(27) C(28) 1.37(2) . . yes C(30) C(31) 1.33(2) . . yes C(30) C(34) 1.45(2) . . yes C(31) C(32) 1.45(2) . . yes C(32) C(33) 1.33(2) . . yes C(33) C(42) 1.49(2) . . yes C(34) C(35) 1.38(2) . . yes C(34) C(39) 1.43(2) . . yes C(35) C(36) 1.36(2) . . yes C(36) C(37) 1.39(2) . . yes C(37) C(38) 1.39(2) . . yes C(37) C(40) 1.48(2) . . yes C(38) C(39) 1.36(2) . . yes C(42) C(43) 1.40(2) . . yes C(42) C(47) 1.41(2) . . yes C(43) C(44) 1.39(2) . . yes C(44) C(45) 1.37(2) . . yes C(45) C(46) 1.42(2) . . yes C(45) C(48) 1.48(2) . . yes C(46) C(47) 1.37(2) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Rh O(2) 80.2(2) . . 0_555 yes P(1) Rh C(1) 112.1(3) . . 0_555 yes P(1) Rh C(2) 148.5(4) . . 0_555 yes P(1) Rh C(3) 160.0(4) . . 0_555 yes P(1) Rh C(4) 121.3(4) . . 0_555 yes P(1) Rh C(5) 101.1(3) . . 0_555 yes P(1) Rh C(33) 91.1(3) . . 0_555 yes O(2) Rh C(1) 161.2(4) . . 0_555 yes O(2) Rh C(2) 131.2(4) . . 0_555 yes O(2) Rh C(3) 100.4(4) . . 0_555 yes O(2) Rh C(4) 99.5(4) . . 0_555 yes O(2) Rh C(5) 127.8(4) . . 0_555 yes O(2) Rh C(33) 80.8(4) . . 0_555 yes C(1) Rh C(2) 38.1(4) . . 0_555 yes C(1) Rh C(3) 63.0(4) . . 0_555 yes C(1) Rh C(4) 62.2(5) . . 0_555 yes C(1) Rh C(5) 38.2(4) . . 0_555 yes C(1) Rh C(33) 112.0(5) . . 0_555 yes C(2) Rh C(3) 35.8(4) . . 0_555 yes C(2) Rh C(4) 61.4(5) . . 0_555 yes C(2) Rh C(5) 62.2(5) . . 0_555 yes C(2) Rh C(33) 93.7(4) . . 0_555 yes C(3) Rh C(4) 38.7(5) . . 0_555 yes C(3) Rh C(5) 62.5(4) . . 0_555 yes C(3) Rh C(33) 108.8(5) . . 0_555 yes C(4) Rh C(5) 35.6(4) . . 0_555 yes C(4) Rh C(33) 147.3(5) . . 0_555 yes C(5) Rh C(33) 150.2(5) . . 0_555 yes Rh P(1) C(11) 117.7(4) . . 0_555 yes Rh P(1) C(17) 117.5(4) . . 0_555 yes Rh P(1) C(23) 102.7(4) . . 0_555 yes C(11) P(1) C(17) 107.5(6) . . 0_555 yes C(11) P(1) C(23) 110.3(6) . . 0_555 yes C(17) P(1) C(23) 99.3(6) . . 0_555 yes F(1) P(2) F(2) 91.3(6) . . 0_555 yes F(1) P(2) F(3) 88.3(7) . . 0_555 yes F(1) P(2) F(4) 91.6(7) . . 0_555 yes F(1) P(2) F(5) 89.0(6) . . 0_555 yes F(1) P(2) F(6) 175.7(7) . . 0_555 yes F(2) P(2) F(3) 86.7(7) . . 0_555 yes F(2) P(2) F(4) 90.6(7) . . 0_555 yes F(2) P(2) F(5) 176.5(8) . . 0_555 yes F(2) P(2) F(6) 87.3(5) . . 0_555 yes F(3) P(2) F(4) 177.3(8) . . 0_555 yes F(3) P(2) F(5) 89.9(7) . . 0_555 yes F(3) P(2) F(6) 87.6(6) . . 0_555 yes F(4) P(2) F(5) 92.9(8) . . 0_555 yes F(4) P(2) F(6) 92.4(7) . . 0_555 yes F(5) P(2) F(6) 92.1(5) . . 0_555 yes C(24) O(1) C(29) 117(1) . . 0_555 yes Rh O(2) C(28) 119.3(7) . . 0_555 yes Rh O(2) C(30) 113.9(6) . . 0_555 yes C(28) O(2) C(30) 115.4(8) . . 0_555 yes C(40) O(3) C(41) 117(1) . . 0_555 yes C(48) O(5) C(49) 115(1) . . 0_555 yes Rh C(1) C(2) 73.4(6) . . 0_555 yes Rh C(1) C(5) 74.2(7) . . 0_555 yes Rh C(1) C(6) 133.3(9) . . 0_555 yes C(2) C(1) C(5) 106(1) . . 0_555 yes C(2) C(1) C(6) 129(1) . . 0_555 yes C(5) C(1) C(6) 120(1) . . 0_555 yes Rh C(2) C(1) 68.5(6) . . 0_555 yes Rh C(2) C(3) 71.3(7) . . 0_555 yes Rh C(2) C(7) 128.0(9) . . 0_555 yes C(1) C(2) C(3) 109(1) . . 0_555 yes C(1) C(2) C(7) 124(1) . . 0_555 yes C(3) C(2) C(7) 125(1) . . 0_555 yes Rh C(3) C(2) 72.8(7) . . 0_555 yes Rh C(3) C(4) 72.2(7) . . 0_555 yes Rh C(3) C(8) 130.7(9) . . 0_555 yes C(2) C(3) C(4) 106(1) . . 0_555 yes C(2) C(3) C(8) 126(1) . . 0_555 yes C(4) C(3) C(8) 125(1) . . 0_555 yes Rh C(4) C(3) 69.1(7) . . 0_555 yes Rh C(4) C(5) 72.3(7) . . 0_555 yes Rh C(4) C(9) 128.4(9) . . 0_555 yes C(3) C(4) C(5) 108(1) . . 0_555 yes C(3) C(4) C(9) 122(1) . . 0_555 yes C(5) C(4) C(9) 128(1) . . 0_555 yes Rh C(5) C(1) 67.6(7) . . 0_555 yes Rh C(5) C(4) 72.2(7) . . 0_555 yes Rh C(5) C(10) 132.2(8) . . 0_555 yes C(1) C(5) C(4) 107(1) . . 0_555 yes C(1) C(5) C(10) 125(1) . . 0_555 yes C(4) C(5) C(10) 126(1) . . 0_555 yes P(1) C(11) C(12) 119(1) . . 0_555 yes P(1) C(11) C(16) 122(1) . . 0_555 yes C(12) C(11) C(16) 118(1) . . 0_555 yes C(11) C(12) C(13) 123(1) . . 0_555 yes C(12) C(13) C(14) 116(1) . . 0_555 yes C(13) C(14) C(15) 119(1) . . 0_555 yes C(14) C(15) C(16) 122(1) . . 0_555 yes C(11) C(16) C(15) 118(1) . . 0_555 yes P(1) C(17) C(18) 117(1) . . 0_555 yes P(1) C(17) C(22) 124(1) . . 0_555 yes C(18) C(17) C(22) 117(1) . . 0_555 yes C(17) C(18) C(19) 119(1) . . 0_555 yes C(18) C(19) C(20) 121(1) . . 0_555 yes C(19) C(20) C(21) 118(1) . . 0_555 yes C(20) C(21) C(22) 119(1) . . 0_555 yes C(17) C(22) C(21) 122(1) . . 0_555 yes P(1) C(23) C(24) 121.7(10) . . 0_555 yes P(1) C(23) C(28) 119.4(9) . . 0_555 yes C(24) C(23) C(28) 118(1) . . 0_555 yes O(1) C(24) C(23) 116(1) . . 0_555 yes O(1) C(24) C(25) 125(1) . . 0_555 yes C(23) C(24) C(25) 117(1) . . 0_555 yes C(24) C(25) C(26) 122(1) . . 0_555 yes C(25) C(26) C(27) 120(1) . . 0_555 yes C(26) C(27) C(28) 118(1) . . 0_555 yes O(2) C(28) C(23) 116.1(10) . . 0_555 yes O(2) C(28) C(27) 121(1) . . 0_555 yes C(23) C(28) C(27) 122(1) . . 0_555 yes O(2) C(30) C(31) 115(1) . . 0_555 yes O(2) C(30) C(34) 113(1) . . 0_555 yes C(31) C(30) C(34) 131(1) . . 0_555 yes C(30) C(31) C(32) 125(1) . . 0_555 yes C(31) C(32) C(33) 128(1) . . 0_555 yes Rh C(33) C(32) 118(1) . . 0_555 yes Rh C(33) C(42) 127.5(8) . . 0_555 yes C(32) C(33) C(42) 114(1) . . 0_555 yes C(30) C(34) C(35) 124(1) . . 0_555 yes C(30) C(34) C(39) 119(1) . . 0_555 yes C(35) C(34) C(39) 116(1) . . 0_555 yes C(34) C(35) C(36) 123(1) . . 0_555 yes C(35) C(36) C(37) 119(1) . . 0_555 yes C(36) C(37) C(38) 119(1) . . 0_555 yes C(36) C(37) C(40) 120(1) . . 0_555 yes C(38) C(37) C(40) 119(1) . . 0_555 yes C(37) C(38) C(39) 120(1) . . 0_555 yes C(34) C(39) C(38) 120(1) . . 0_555 yes O(3) C(40) O(4) 122(1) . . 0_555 yes O(3) C(40) C(37) 113(1) . . 0_555 yes O(4) C(40) C(37) 123(1) . . 0_555 yes C(33) C(42) C(43) 121(1) . . 0_555 yes C(33) C(42) C(47) 122(1) . . 0_555 yes C(43) C(42) C(47) 115(1) . . 0_555 yes C(42) C(43) C(44) 121(1) . . 0_555 yes C(43) C(44) C(45) 122(1) . . 0_555 yes C(44) C(45) C(46) 115(1) . . 0_555 yes C(44) C(45) C(48) 124(1) . . 0_555 yes C(46) C(45) C(48) 120(1) . . 0_555 yes C(45) C(46) C(47) 122(1) . . 0_555 yes C(42) C(47) C(46) 121(1) . . 0_555 yes O(5) C(48) O(6) 125(1) . . 0_555 yes O(5) C(48) C(45) 109(1) . . 0_555 yes O(6) C(48) C(45) 124(1) . . 0_555 yes #------------------------------------------------------------------------------ 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 Rh P(1) C(11) C(12) -75(1) 0_555 24_1 5_555 55_5 yes Rh P(1) C(11) C(16) 99.2(10) 0_555 24_1 5_555 55_5 yes Rh P(1) C(17) C(18) -46(1) 0_555 24_1 5_555 55_5 yes Rh P(1) C(17) C(22) 138(1) 0_555 24_1 5_555 55_5 yes Rh P(1) C(23) C(24) -178(1) 0_555 24_1 5_555 55_5 yes Rh P(1) C(23) C(28) 7(1) 0_555 24_1 5_555 55_5 yes Rh O(2) C(28) C(23) -13(1) 0_555 24_1 5_555 55_5 yes Rh O(2) C(28) C(27) 171.4(9) 0_555 24_1 5_555 55_5 yes Rh O(2) C(30) C(31) -50(1) 0_555 24_1 5_555 55_5 yes Rh O(2) C(30) C(34) 127.4(8) 0_555 24_1 5_555 55_5 yes Rh C(1) C(2) C(3) -59.8(9) 0_555 24_1 5_555 55_5 yes Rh C(1) C(2) C(7) 122(1) 0_555 24_1 5_555 55_5 yes Rh C(1) C(5) C(4) 61.3(8) 0_555 24_1 5_555 55_5 yes Rh C(1) C(5) C(10) -126(1) 0_555 24_1 5_555 55_5 yes Rh C(2) C(1) C(5) 67.2(8) 0_555 24_1 5_555 55_5 yes Rh C(2) C(1) C(6) -132(1) 0_555 24_1 5_555 55_5 yes Rh C(2) C(3) C(4) -64.6(8) 0_555 24_1 5_555 55_5 yes Rh C(2) C(3) C(8) 128(1) 0_555 24_1 5_555 55_5 yes Rh C(3) C(2) C(1) 58.1(8) 0_555 24_1 5_555 55_5 yes Rh C(3) C(2) C(7) -123(1) 0_555 24_1 5_555 55_5 yes Rh C(3) C(4) C(5) -61.9(8) 0_555 24_1 5_555 55_5 yes Rh C(3) C(4) C(9) 122(1) 0_555 24_1 5_555 55_5 yes Rh C(4) C(3) C(2) 65.0(9) 0_555 24_1 5_555 55_5 yes Rh C(4) C(3) C(8) -127(1) 0_555 24_1 5_555 55_5 yes Rh C(4) C(5) C(1) -58.4(8) 0_555 24_1 5_555 55_5 yes Rh C(4) C(5) C(10) 129(1) 0_555 24_1 5_555 55_5 yes Rh C(5) C(1) C(2) -66.7(8) 0_555 24_1 5_555 55_5 yes Rh C(5) C(1) C(6) 131(1) 0_555 24_1 5_555 55_5 yes Rh C(5) C(4) C(3) 59.9(8) 0_555 24_1 5_555 55_5 yes Rh C(5) C(4) C(9) -125(1) 0_555 24_1 5_555 55_5 yes Rh C(33) C(32) C(31) 9(1) 0_555 24_1 5_555 55_5 yes Rh C(33) C(42) C(43) 24(1) 0_555 24_1 5_555 55_5 yes Rh C(33) C(42) C(47) -153.7(9) 0_555 24_1 5_555 55_5 yes P(1) Rh O(2) C(28) 14.5(7) 0_555 24_1 5_555 55_5 yes P(1) Rh O(2) C(30) 156.4(7) 0_555 24_1 5_555 55_5 yes P(1) Rh C(1) C(2) -167.0(7) 0_555 24_1 5_555 55_5 yes P(1) Rh C(1) C(5) 79.6(7) 0_555 24_1 5_555 55_5 yes P(1) Rh C(1) C(6) -38(1) 0_555 24_1 5_555 55_5 yes P(1) Rh C(2) C(1) 23(1) 0_555 24_1 5_555 55_5 yes P(1) Rh C(2) C(3) 144.3(7) 0_555 24_1 5_555 55_5 yes P(1) Rh C(2) C(7) -94(1) 0_555 24_1 5_555 55_5 yes P(1) Rh C(3) C(2) -117(1) 0_555 24_1 5_555 55_5 yes P(1) Rh C(3) C(4) -2(1) 0_555 24_1 5_555 55_5 yes P(1) Rh C(3) C(8) 119(1) 0_555 24_1 5_555 55_5 yes P(1) Rh C(4) C(3) 179.1(6) 0_555 24_1 5_555 55_5 yes P(1) Rh C(4) C(5) -62.4(9) 0_555 24_1 5_555 55_5 yes P(1) Rh C(4) C(9) 63(1) 0_555 24_1 5_555 55_5 yes P(1) Rh C(5) C(1) -111.8(6) 0_555 24_1 5_555 55_5 yes P(1) Rh C(5) C(4) 129.5(8) 0_555 24_1 5_555 55_5 yes P(1) Rh C(5) C(10) 5(1) 0_555 24_1 5_555 55_5 yes P(1) Rh C(33) C(32) -120.9(9) 0_555 24_1 5_555 55_5 yes P(1) Rh C(33) C(42) 66.2(9) 0_555 24_1 5_555 55_5 yes P(1) C(11) C(12) C(13) 175(1) 0_555 24_1 5_555 55_5 yes P(1) C(11) C(16) C(15) -176(1) 0_555 24_1 5_555 55_5 yes P(1) C(17) C(18) C(19) -177(1) 0_555 24_1 5_555 55_5 yes P(1) C(17) C(22) C(21) 176(1) 0_555 24_1 5_555 55_5 yes P(1) C(23) C(24) O(1) 4(1) 0_555 24_1 5_555 55_5 yes P(1) C(23) C(24) C(25) -176(1) 0_555 24_1 5_555 55_5 yes P(1) C(23) C(28) O(2) 2(1) 0_555 24_1 5_555 55_5 yes P(1) C(23) C(28) C(27) 177.5(10) 0_555 24_1 5_555 55_5 yes O(1) C(24) C(23) C(28) 177(1) 0_555 24_1 5_555 55_5 yes O(1) C(24) C(25) C(26) 179(1) 0_555 24_1 5_555 55_5 yes O(2) Rh P(1) C(11) -131.6(5) 0_555 24_1 5_555 55_5 yes O(2) Rh P(1) C(17) 97.4(6) 0_555 24_1 5_555 55_5 yes O(2) Rh P(1) C(23) -10.3(4) 0_555 24_1 5_555 55_5 yes O(2) Rh C(1) C(2) 64(1) 0_555 24_1 5_555 55_5 yes O(2) Rh C(1) C(5) -49(1) 0_555 24_1 5_555 55_5 yes O(2) Rh C(1) C(6) -167(1) 0_555 24_1 5_555 55_5 yes O(2) Rh C(2) C(1) -157.3(7) 0_555 24_1 5_555 55_5 yes O(2) Rh C(2) C(3) -36.5(9) 0_555 24_1 5_555 55_5 yes O(2) Rh C(2) C(7) 84(1) 0_555 24_1 5_555 55_5 yes O(2) Rh C(3) C(2) 152.9(7) 0_555 24_1 5_555 55_5 yes O(2) Rh C(3) C(4) -92.2(7) 0_555 24_1 5_555 55_5 yes O(2) Rh C(3) C(8) 29(1) 0_555 24_1 5_555 55_5 yes O(2) Rh C(4) C(3) 94.8(7) 0_555 24_1 5_555 55_5 yes O(2) Rh C(4) C(5) -146.7(8) 0_555 24_1 5_555 55_5 yes O(2) Rh C(4) C(9) -21(1) 0_555 24_1 5_555 55_5 yes O(2) Rh C(5) C(1) 162.0(6) 0_555 24_1 5_555 55_5 yes O(2) Rh C(5) C(4) 43.3(9) 0_555 24_1 5_555 55_5 yes O(2) Rh C(5) C(10) -80(1) 0_555 24_1 5_555 55_5 yes O(2) Rh C(33) C(32) -41.0(9) 0_555 24_1 5_555 55_5 yes O(2) Rh C(33) C(42) 146.1(10) 0_555 24_1 5_555 55_5 yes O(2) C(28) C(23) C(24) -170(1) 0_555 24_1 5_555 55_5 yes O(2) C(28) C(27) C(26) 171(1) 0_555 24_1 5_555 55_5 yes O(2) C(30) C(31) C(32) 0(1) 0_555 24_1 5_555 55_5 yes O(2) C(30) C(34) C(35) 1(1) 0_555 24_1 5_555 55_5 yes O(2) C(30) C(34) C(39) 176.9(10) 0_555 24_1 5_555 55_5 yes O(3) C(40) C(37) C(36) 7(1) 0_555 24_1 5_555 55_5 yes O(3) C(40) C(37) C(38) -170(1) 0_555 24_1 5_555 55_5 yes O(4) C(40) O(3) C(41) 0(2) 0_555 24_1 5_555 55_5 yes O(4) C(40) C(37) C(36) -174(1) 0_555 24_1 5_555 55_5 yes O(4) C(40) C(37) C(38) 7(2) 0_555 24_1 5_555 55_5 yes O(5) C(48) C(45) C(44) 2(2) 0_555 24_1 5_555 55_5 yes O(5) C(48) C(45) C(46) 179(1) 0_555 24_1 5_555 55_5 yes O(6) C(48) O(5) C(49) 0(3) 0_555 24_1 5_555 55_5 yes O(6) C(48) C(45) C(44) -178(1) 0_555 24_1 5_555 55_5 yes O(6) C(48) C(45) C(46) 0(2) 0_555 24_1 5_555 55_5 yes C(1) Rh P(1) C(11) 63.2(6) 0_555 24_1 5_555 55_5 yes C(1) Rh P(1) C(17) -67.8(7) 0_555 24_1 5_555 55_5 yes C(1) Rh P(1) C(23) -175.5(6) 0_555 24_1 5_555 55_5 yes C(1) Rh O(2) C(28) 147(1) 0_555 24_1 5_555 55_5 yes C(1) Rh O(2) C(30) -70(1) 0_555 24_1 5_555 55_5 yes C(1) Rh C(2) C(3) 120(1) 0_555 24_1 5_555 55_5 yes C(1) Rh C(2) C(7) -117(1) 0_555 24_1 5_555 55_5 yes C(1) Rh C(3) C(2) -36.5(7) 0_555 24_1 5_555 55_5 yes C(1) Rh C(3) C(4) 78.4(8) 0_555 24_1 5_555 55_5 yes C(1) Rh C(3) C(8) -160(1) 0_555 24_1 5_555 55_5 yes C(1) Rh C(4) C(3) -80.6(8) 0_555 24_1 5_555 55_5 yes C(1) Rh C(4) C(5) 37.9(7) 0_555 24_1 5_555 55_5 yes C(1) Rh C(4) C(9) 163(1) 0_555 24_1 5_555 55_5 yes C(1) Rh C(5) C(4) -118(1) 0_555 24_1 5_555 55_5 yes C(1) Rh C(5) C(10) 117(1) 0_555 24_1 5_555 55_5 yes C(1) Rh C(33) C(32) 124.7(10) 0_555 24_1 5_555 55_5 yes C(1) Rh C(33) C(42) -48(1) 0_555 24_1 5_555 55_5 yes C(1) C(2) Rh C(3) -120(1) 0_555 24_1 5_555 55_5 yes C(1) C(2) Rh C(4) -80.5(8) 0_555 24_1 5_555 55_5 yes C(1) C(2) Rh C(5) -39.9(7) 0_555 24_1 5_555 55_5 yes C(1) C(2) Rh C(33) 121.8(8) 0_555 24_1 5_555 55_5 yes C(1) C(2) C(3) C(4) -6(1) 0_555 24_1 5_555 55_5 yes C(1) C(2) C(3) C(8) -173(1) 0_555 24_1 5_555 55_5 yes C(1) C(5) Rh C(2) 39.8(7) 0_555 24_1 5_555 55_5 yes C(1) C(5) Rh C(3) 80.4(7) 0_555 24_1 5_555 55_5 yes C(1) C(5) Rh C(4) 118(1) 0_555 24_1 5_555 55_5 yes C(1) C(5) Rh C(33) 0(1) 0_555 24_1 5_555 55_5 yes C(1) C(5) C(4) C(3) 1(1) 0_555 24_1 5_555 55_5 yes C(1) C(5) C(4) C(9) 176(1) 0_555 24_1 5_555 55_5 yes C(2) Rh P(1) C(11) 47.7(8) 0_555 24_1 5_555 55_5 yes C(2) Rh P(1) C(17) -83.2(8) 0_555 24_1 5_555 55_5 yes C(2) Rh P(1) C(23) 169.1(7) 0_555 24_1 5_555 55_5 yes C(2) Rh O(2) C(28) -165.0(7) 0_555 24_1 5_555 55_5 yes C(2) Rh O(2) C(30) -23.1(9) 0_555 24_1 5_555 55_5 yes C(2) Rh C(1) C(5) -113(1) 0_555 24_1 5_555 55_5 yes C(2) Rh C(1) C(6) 128(1) 0_555 24_1 5_555 55_5 yes C(2) Rh C(3) C(4) 114(1) 0_555 24_1 5_555 55_5 yes C(2) Rh C(3) C(8) -123(1) 0_555 24_1 5_555 55_5 yes C(2) Rh C(4) C(3) -37.2(7) 0_555 24_1 5_555 55_5 yes C(2) Rh C(4) C(5) 81.3(8) 0_555 24_1 5_555 55_5 yes C(2) Rh C(4) C(9) -153(1) 0_555 24_1 5_555 55_5 yes C(2) Rh C(5) C(4) -78.9(8) 0_555 24_1 5_555 55_5 yes C(2) Rh C(5) C(10) 157(1) 0_555 24_1 5_555 55_5 yes C(2) Rh C(33) C(32) 90(1) 0_555 24_1 5_555 55_5 yes C(2) Rh C(33) C(42) -82.7(10) 0_555 24_1 5_555 55_5 yes C(2) C(1) Rh C(3) 34.4(7) 0_555 24_1 5_555 55_5 yes C(2) C(1) Rh C(4) 78.2(8) 0_555 24_1 5_555 55_5 yes C(2) C(1) Rh C(5) 113(1) 0_555 24_1 5_555 55_5 yes C(2) C(1) Rh C(33) -66.2(8) 0_555 24_1 5_555 55_5 yes C(2) C(1) C(5) C(4) -5(1) 0_555 24_1 5_555 55_5 yes C(2) C(1) C(5) C(10) 166(1) 0_555 24_1 5_555 55_5 yes C(2) C(3) Rh C(4) -114(1) 0_555 24_1 5_555 55_5 yes C(2) C(3) Rh C(5) -79.7(8) 0_555 24_1 5_555 55_5 yes C(2) C(3) Rh C(33) 69.2(8) 0_555 24_1 5_555 55_5 yes C(2) C(3) C(4) C(5) 3(1) 0_555 24_1 5_555 55_5 yes C(2) C(3) C(4) C(9) -171(1) 0_555 24_1 5_555 55_5 yes C(3) Rh P(1) C(11) 134(1) 0_555 24_1 5_555 55_5 yes C(3) Rh P(1) C(17) 3(1) 0_555 24_1 5_555 55_5 yes C(3) Rh P(1) C(23) -103(1) 0_555 24_1 5_555 55_5 yes C(3) Rh O(2) C(28) 174.3(8) 0_555 24_1 5_555 55_5 yes C(3) Rh O(2) C(30) -43.9(8) 0_555 24_1 5_555 55_5 yes C(3) Rh C(1) C(5) -79.1(8) 0_555 24_1 5_555 55_5 yes C(3) Rh C(1) C(6) 162(1) 0_555 24_1 5_555 55_5 yes C(3) Rh C(2) C(7) 121(1) 0_555 24_1 5_555 55_5 yes C(3) Rh C(4) C(5) 118(1) 0_555 24_1 5_555 55_5 yes C(3) Rh C(4) C(9) -115(1) 0_555 24_1 5_555 55_5 yes C(3) Rh C(5) C(4) -38.3(8) 0_555 24_1 5_555 55_5 yes C(3) Rh C(5) C(10) -161(1) 0_555 24_1 5_555 55_5 yes C(3) Rh C(33) C(32) 56(1) 0_555 24_1 5_555 55_5 yes C(3) Rh C(33) C(42) -116.0(10) 0_555 24_1 5_555 55_5 yes C(3) C(2) Rh C(4) 40.3(7) 0_555 24_1 5_555 55_5 yes C(3) C(2) Rh C(5) 80.8(8) 0_555 24_1 5_555 55_5 yes C(3) C(2) Rh C(33) -117.5(8) 0_555 24_1 5_555 55_5 yes C(3) C(2) C(1) C(5) 7(1) 0_555 24_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 167(1) 0_555 24_1 5_555 55_5 yes C(3) C(4) Rh C(5) -118(1) 0_555 24_1 5_555 55_5 yes C(3) C(4) Rh C(33) 7(1) 0_555 24_1 5_555 55_5 yes C(3) C(4) C(5) C(10) -170(1) 0_555 24_1 5_555 55_5 yes C(4) Rh P(1) C(11) 133.1(6) 0_555 24_1 5_555 55_5 yes C(4) Rh P(1) C(17) 2.2(7) 0_555 24_1 5_555 55_5 yes C(4) Rh P(1) C(23) -105.5(6) 0_555 24_1 5_555 55_5 yes C(4) Rh O(2) C(28) 134.9(8) 0_555 24_1 5_555 55_5 yes C(4) Rh O(2) C(30) -83.2(8) 0_555 24_1 5_555 55_5 yes C(4) Rh C(1) C(5) -35.3(7) 0_555 24_1 5_555 55_5 yes C(4) Rh C(1) C(6) -153(1) 0_555 24_1 5_555 55_5 yes C(4) Rh C(2) C(7) 161(1) 0_555 24_1 5_555 55_5 yes C(4) Rh C(3) C(8) 121(1) 0_555 24_1 5_555 55_5 yes C(4) Rh C(5) C(10) -123(1) 0_555 24_1 5_555 55_5 yes C(4) Rh C(33) C(32) 52(1) 0_555 24_1 5_555 55_5 yes C(4) Rh C(33) C(42) -120(1) 0_555 24_1 5_555 55_5 yes C(4) C(3) Rh C(5) 35.2(7) 0_555 24_1 5_555 55_5 yes C(4) C(3) Rh C(33) -175.9(7) 0_555 24_1 5_555 55_5 yes C(4) C(3) C(2) C(7) 171(1) 0_555 24_1 5_555 55_5 yes C(4) C(5) Rh C(33) -118(1) 0_555 24_1 5_555 55_5 yes C(4) C(5) C(1) C(6) -167(1) 0_555 24_1 5_555 55_5 yes C(5) Rh P(1) C(11) 101.5(6) 0_555 24_1 5_555 55_5 yes C(5) Rh P(1) C(17) -29.5(6) 0_555 24_1 5_555 55_5 yes C(5) Rh P(1) C(23) -137.2(6) 0_555 24_1 5_555 55_5 yes C(5) Rh O(2) C(28) 111.1(8) 0_555 24_1 5_555 55_5 yes C(5) Rh O(2) C(30) -107.1(8) 0_555 24_1 5_555 55_5 yes C(5) Rh C(1) C(6) -117(1) 0_555 24_1 5_555 55_5 yes C(5) Rh C(2) C(7) -157(1) 0_555 24_1 5_555 55_5 yes C(5) Rh C(3) C(8) 156(1) 0_555 24_1 5_555 55_5 yes C(5) Rh C(4) C(9) 125(1) 0_555 24_1 5_555 55_5 yes C(5) Rh C(33) C(32) 124(1) 0_555 24_1 5_555 55_5 yes C(5) Rh C(33) C(42) -48(1) 0_555 24_1 5_555 55_5 yes C(5) C(1) Rh C(33) -179.7(7) 0_555 24_1 5_555 55_5 yes C(5) C(1) C(2) C(7) -170(1) 0_555 24_1 5_555 55_5 yes C(5) C(4) Rh C(33) 125(1) 0_555 24_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 170(1) 0_555 24_1 5_555 55_5 yes C(6) C(1) Rh C(33) 62(1) 0_555 24_1 5_555 55_5 yes C(6) C(1) C(2) C(7) -10(1) 0_555 24_1 5_555 55_5 yes C(6) C(1) C(5) C(10) 4(1) 0_555 24_1 5_555 55_5 yes C(7) C(2) Rh C(33) 3(1) 0_555 24_1 5_555 55_5 yes C(7) C(2) C(3) C(8) 4(2) 0_555 24_1 5_555 55_5 yes C(8) C(3) Rh C(33) -54(1) 0_555 24_1 5_555 55_5 yes C(8) C(3) C(4) C(9) -4(1) 0_555 24_1 5_555 55_5 yes C(9) C(4) Rh C(33) -108(1) 0_555 24_1 5_555 55_5 yes C(9) C(4) C(5) C(10) 4(2) 0_555 24_1 5_555 55_5 yes C(10) C(5) Rh C(33) 118(1) 0_555 24_1 5_555 55_5 yes C(11) P(1) Rh C(33) -51.2(6) 0_555 24_1 5_555 55_5 yes C(11) P(1) C(17) C(18) 177(1) 0_555 24_1 5_555 55_5 yes C(11) P(1) C(17) C(22) 3(1) 0_555 24_1 5_555 55_5 yes C(11) P(1) C(23) C(24) -52(1) 0_555 24_1 5_555 55_5 yes C(11) P(1) C(23) C(28) 134.3(10) 0_555 24_1 5_555 55_5 yes C(11) C(12) C(13) C(14) -1(2) 0_555 24_1 5_555 55_5 yes C(11) C(16) C(15) C(14) 2(2) 0_555 24_1 5_555 55_5 yes C(12) C(11) P(1) C(17) 59(1) 0_555 24_1 5_555 55_5 yes C(12) C(11) P(1) C(23) 166.8(10) 0_555 24_1 5_555 55_5 yes C(12) C(11) C(16) C(15) -1(1) 0_555 24_1 5_555 55_5 yes C(12) C(13) C(14) C(15) 2(2) 0_555 24_1 5_555 55_5 yes C(13) C(12) C(11) C(16) 0(1) 0_555 24_1 5_555 55_5 yes C(13) C(14) C(15) C(16) -2(2) 0_555 24_1 5_555 55_5 yes C(16) C(11) P(1) C(17) -125(1) 0_555 24_1 5_555 55_5 yes C(16) C(11) P(1) C(23) -18(1) 0_555 24_1 5_555 55_5 yes C(17) P(1) Rh C(33) 177.9(6) 0_555 24_1 5_555 55_5 yes C(17) P(1) C(23) C(24) 60(1) 0_555 24_1 5_555 55_5 yes C(17) P(1) C(23) C(28) -113(1) 0_555 24_1 5_555 55_5 yes C(17) C(18) C(19) C(20) 0(2) 0_555 24_1 5_555 55_5 yes C(17) C(22) C(21) C(20) 1(2) 0_555 24_1 5_555 55_5 yes C(18) C(17) P(1) C(23) 63(1) 0_555 24_1 5_555 55_5 yes C(18) C(17) C(22) C(21) 2(2) 0_555 24_1 5_555 55_5 yes C(18) C(19) C(20) C(21) 3(3) 0_555 24_1 5_555 55_5 yes C(19) C(18) C(17) C(22) -2(2) 0_555 24_1 5_555 55_5 yes C(19) C(20) C(21) C(22) -4(3) 0_555 24_1 5_555 55_5 yes C(22) C(17) P(1) C(23) -111(1) 0_555 24_1 5_555 55_5 yes C(23) P(1) Rh C(33) 70.2(5) 0_555 24_1 5_555 55_5 yes C(23) C(24) O(1) C(29) -172(1) 0_555 24_1 5_555 55_5 yes C(23) C(24) C(25) C(26) 0(2) 0_555 24_1 5_555 55_5 yes C(23) C(28) O(2) C(30) -154(1) 0_555 24_1 5_555 55_5 yes C(23) C(28) C(27) C(26) -2(1) 0_555 24_1 5_555 55_5 yes C(24) C(23) C(28) C(27) 3(1) 0_555 24_1 5_555 55_5 yes C(24) C(25) C(26) C(27) 0(2) 0_555 24_1 5_555 55_5 yes C(25) C(24) O(1) C(29) 7(2) 0_555 24_1 5_555 55_5 yes C(25) C(24) C(23) C(28) -2(1) 0_555 24_1 5_555 55_5 yes C(25) C(26) C(27) C(28) 0(2) 0_555 24_1 5_555 55_5 yes C(27) C(28) O(2) C(30) 30(1) 0_555 24_1 5_555 55_5 yes C(28) O(2) Rh C(33) -78.2(8) 0_555 24_1 5_555 55_5 yes C(28) O(2) C(30) C(31) 93(1) 0_555 24_1 5_555 55_5 yes C(28) O(2) C(30) C(34) -89(1) 0_555 24_1 5_555 55_5 yes C(30) O(2) Rh C(33) 63.7(8) 0_555 24_1 5_555 55_5 yes C(30) C(31) C(32) C(33) 27(2) 0_555 24_1 5_555 55_5 yes C(30) C(34) C(35) C(36) 173(1) 0_555 24_1 5_555 55_5 yes C(30) C(34) C(39) C(38) -174(1) 0_555 24_1 5_555 55_5 yes C(31) C(30) C(34) C(35) 178(1) 0_555 24_1 5_555 55_5 yes C(31) C(30) C(34) C(39) -5(1) 0_555 24_1 5_555 55_5 yes C(31) C(32) C(33) C(42) -177(1) 0_555 24_1 5_555 55_5 yes C(32) C(31) C(30) C(34) -178(1) 0_555 24_1 5_555 55_5 yes C(32) C(33) C(42) C(43) -148(1) 0_555 24_1 5_555 55_5 yes C(32) C(33) C(42) C(47) 33(1) 0_555 24_1 5_555 55_5 yes C(33) C(42) C(43) C(44) 179(1) 0_555 24_1 5_555 55_5 yes C(33) C(42) C(47) C(46) -179(1) 0_555 24_1 5_555 55_5 yes C(34) C(35) C(36) C(37) 1(1) 0_555 24_1 5_555 55_5 yes C(34) C(39) C(38) C(37) 0(1) 0_555 24_1 5_555 55_5 yes C(35) C(34) C(39) C(38) 1(1) 0_555 24_1 5_555 55_5 yes C(35) C(36) C(37) C(38) 0(1) 0_555 24_1 5_555 55_5 yes C(35) C(36) C(37) C(40) -177(1) 0_555 24_1 5_555 55_5 yes C(36) C(35) C(34) C(39) -2(1) 0_555 24_1 5_555 55_5 yes C(36) C(37) C(38) C(39) -1(1) 0_555 24_1 5_555 55_5 yes C(37) C(40) O(3) C(41) 177(1) 0_555 24_1 5_555 55_5 yes C(39) C(38) C(37) C(40) 176(1) 0_555 24_1 5_555 55_5 yes C(42) C(43) C(44) C(45) 1(2) 0_555 24_1 5_555 55_5 yes C(42) C(47) C(46) C(45) 0(2) 0_555 24_1 5_555 55_5 yes C(43) C(42) C(47) C(46) 1(1) 0_555 24_1 5_555 55_5 yes C(43) C(44) C(45) C(46) 0(2) 0_555 24_1 5_555 55_5 yes C(43) C(44) C(45) C(48) 177(1) 0_555 24_1 5_555 55_5 yes C(44) C(43) C(42) C(47) -1(1) 0_555 24_1 5_555 55_5 yes C(44) C(45) C(46) C(47) 0(2) 0_555 24_1 5_555 55_5 yes C(45) C(48) O(5) C(49) 179(1) 0_555 24_1 5_555 55_5 yes C(47) C(46) C(45) C(48) -177(1) 0_555 24_1 5_555 55_5 yes C(47) C(46) C(45) C(48) -177(1) 0_555 24_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(3) 3.18(2) . 1_655 ? F(1) C(4) 3.18(2) . 1_655 ? F(1) C(8) 3.36(2) . 1_655 ? F(1) C(9) 3.44(2) . 1_655 ? F(2) C(1) 2.94(1) . 1_655 ? F(2) C(2) 3.03(1) . 1_655 ? F(2) C(6) 3.21(2) . 1_655 ? F(2) C(5) 3.22(1) . 1_655 ? F(2) C(3) 3.46(1) . 1_655 ? F(2) C(6) 3.52(2) . 3_656 ? F(2) C(4) 3.53(2) . 1_655 ? F(2) C(7) 3.55(2) . 1_655 ? F(3) C(6) 3.26(2) . 3_656 ? F(3) C(19) 3.33(2) . 4_555 ? F(4) C(29) 3.47(2) . . ? F(4) C(36) 3.48(2) . 4_555 ? F(4) C(7) 3.56(2) . 1_655 ? F(5) C(29) 3.24(2) . . ? F(5) C(9) 3.54(2) . 4_555 ? F(6) C(29) 2.97(2) . . ? F(6) C(12) 3.40(2) . 3_656 ? O(4) C(16) 3.53(2) . 2_555 ? O(6) C(27) 3.40(2) . 2_545 ? O(6) C(41) 3.41(2) . 1_545 ? C(26) C(41) 3.33(2) . 2_545 ? C(27) C(41) 3.32(2) . 2_545 ? C(32) C(32) 3.57(2) . 3_555 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_6_[Cp*Rh(MDMPP-P,O)(HC=CnBU)2](PF6) _database_code_CSD 169060 _audit_creation_date 'Tue Aug 14 15:52:25 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C41 H51 F6 O2 P2 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 854.70 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.575(4) _cell_length_b 16.67(1) _cell_length_c 10.800(5) _cell_angle_alpha 90.17(5) _cell_angle_beta 99.46(3) _cell_angle_gamma 93.41(4) _cell_volume 2051(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 12.2 _cell_measurement_temperature 299.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.553 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.952 _exptl_absorpt_correction_T_max 0.998 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 5697 _diffrn_reflns_av_R_equivalents 0.042 _diffrn_reflns_theta_max 22.50 _diffrn_measured_fraction_theta_max 1.0011 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 1.0011 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.17 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5376 _reflns_number_gt 2310 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0716 _refine_ls_wR_factor_ref 0.0754 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2310 _refine_ls_number_parameters 472 _refine_ls_goodness_of_fit_ref 1.283 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]' _refine_ls_shift/su_max 0.0639 _refine_diff_density_max 0.48 _refine_diff_density_min -0.70 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.2503(1) 0.20056(10) 0.0399(1) 0.0365(5) Uani 1.00 d . . . P(1) P 0.4122(4) 0.2703(3) 0.1423(4) 0.041(2) Uani 1.00 d . . . P(2) P 1.0000 0.0000 0.5000 0.081(4) Uani 1.00 d S . . P(3) P 1.0000 0.5000 1.0000 0.074(3) Uani 1.00 d S . . F(1) F 1.123(1) 0.035(1) 0.550(2) 0.196(9) Uani 1.00 d . . . F(2) F 0.998(1) 0.041(1) 0.373(2) 0.177(8) Uani 1.00 d . . . F(3) F 0.952(2) 0.072(2) 0.538(3) 0.26(1) Uani 1.00 d . . . F(4) F 1.110(1) 0.4494(8) 0.993(1) 0.107(5) Uani 1.00 d . . . F(5) F 0.915(1) 0.4252(8) 0.944(1) 0.110(5) Uani 1.00 d . . . F(6) F 0.9943(10) 0.4694(8) 1.137(1) 0.101(5) Uani 1.00 d . . . O(1) O 0.2659(9) 0.2991(7) -0.096(1) 0.046(4) Uani 1.00 d . . . O(2) O 0.6196(10) 0.3847(7) 0.158(1) 0.052(4) Uani 1.00 d . . . C(1) C 0.129(2) 0.090(1) 0.012(2) 0.047(7) Uani 1.00 d . . . C(2) C 0.060(2) 0.155(2) -0.005(3) 0.075(10) Uani 1.00 d . . . C(3) C 0.075(2) 0.202(1) 0.114(4) 0.08(1) Uani 1.00 d . . . C(4) C 0.156(3) 0.165(2) 0.196(2) 0.09(1) Uani 1.00 d . . . C(5) C 0.198(2) 0.097(2) 0.138(2) 0.067(9) Uani 1.00 d . . . C(6) C 0.134(2) 0.027(1) -0.080(2) 0.097(10) Uani 1.00 d . . . C(7) C -0.028(2) 0.178(2) -0.110(3) 0.18(2) Uani 1.00 d . . . C(8) C 0.009(2) 0.271(2) 0.145(4) 0.20(2) Uani 1.00 d . . . C(9) C 0.199(3) 0.182(2) 0.337(2) 0.17(1) Uani 1.00 d . . . C(10) C 0.274(2) 0.035(1) 0.193(3) 0.11(1) Uani 1.00 d . . . C(11) C 0.389(2) 0.3364(9) 0.268(1) 0.036(6) Uani 1.00 d . . . C(12) C 0.291(2) 0.382(1) 0.244(2) 0.054(7) Uani 1.00 d . . . C(13) C 0.270(2) 0.437(1) 0.333(3) 0.075(9) Uani 1.00 d . . . C(14) C 0.338(2) 0.443(1) 0.448(2) 0.072(9) Uani 1.00 d . . . C(15) C 0.436(2) 0.397(1) 0.472(2) 0.069(8) Uani 1.00 d . . . C(16) C 0.461(2) 0.346(1) 0.383(2) 0.051(7) Uani 1.00 d . . . C(17) C 0.538(2) 0.213(1) 0.197(2) 0.047(6) Uani 1.00 d . . . C(18) C 0.543(2) 0.171(1) 0.308(2) 0.064(8) Uani 1.00 d . . . C(19) C 0.632(2) 0.123(1) 0.347(2) 0.077(9) Uani 1.00 d . . . C(20) C 0.721(2) 0.113(1) 0.276(3) 0.091(10) Uani 1.00 d . . . C(21) C 0.713(2) 0.153(1) 0.165(3) 0.086(10) Uani 1.00 d . . . C(22) C 0.626(2) 0.202(1) 0.125(2) 0.065(8) Uani 1.00 d . . . C(23) C 0.453(2) 0.3390(9) 0.024(2) 0.037(6) Uani 1.00 d . . . C(24) C 0.379(2) 0.3425(9) -0.084(2) 0.034(6) Uani 1.00 d . . . C(25) C 0.406(2) 0.388(1) -0.183(2) 0.053(7) Uani 1.00 d . . . C(26) C 0.512(2) 0.433(1) -0.163(2) 0.060(7) Uani 1.00 d . . . C(27) C 0.589(2) 0.435(1) -0.055(2) 0.061(8) Uani 1.00 d . . . C(28) C 0.560(2) 0.387(1) 0.042(2) 0.048(7) Uani 1.00 d . . . C(29) C 0.740(2) 0.418(1) 0.176(2) 0.085(9) Uani 1.00 d . . . C(30) C 0.680(3) 0.252(2) -0.299(3) 0.18(2) Uani 1.00 d . . . C(31) C 0.600(3) 0.205(2) -0.237(3) 0.14(1) Uani 1.00 d . . . C(32) C 0.502(2) 0.166(2) -0.335(2) 0.10(1) Uani 1.00 d . . . C(33) C 0.415(2) 0.109(1) -0.270(2) 0.078(8) Uani 1.00 d . . . C(34) C 0.340(2) 0.155(1) -0.189(2) 0.057(7) Uani 1.00 d . . . C(35) C 0.354(2) 0.151(1) -0.069(2) 0.053(7) Uani 1.00 d . . . C(36) C 0.253(2) 0.206(1) -0.263(2) 0.053(7) Uani 1.00 d . . . C(37) C 0.211(2) 0.271(1) -0.221(2) 0.049(7) Uani 1.00 d . . . C(38) C 0.117(2) 0.327(1) -0.278(2) 0.066(8) Uani 1.00 d . . . C(39) C 0.054(2) 0.299(2) -0.406(2) 0.12(1) Uani 1.00 d . . . C(40) C -0.039(6) 0.360(5) -0.447(5) 0.31(3) Uani 1.00 d . . . C(41) C -0.095(7) 0.361(7) -0.500(7) 0.49(6) Uani 1.00 d . . . H(1) H 0.0590 -0.0026 -0.0981 0.1224 Uiso 1.00 calc . . . H(2) H 0.1571 0.0463 -0.1523 0.1224 Uiso 1.00 calc . . . H(3) H 0.1897 -0.0120 -0.0420 0.1224 Uiso 1.00 calc . . . H(4) H -0.0130 0.2299 -0.1375 0.2049 Uiso 1.00 calc . . . H(5) H -0.0268 0.1406 -0.1816 0.2049 Uiso 1.00 calc . . . H(6) H -0.1054 0.1715 -0.0905 0.2049 Uiso 1.00 calc . . . H(7) H 0.0615 0.3153 0.1720 0.2354 Uiso 1.00 calc . . . H(8) H -0.0452 0.2856 0.0728 0.2354 Uiso 1.00 calc . . . H(9) H -0.0350 0.2563 0.2102 0.2354 Uiso 1.00 calc . . . H(10) H 0.1754 0.1371 0.3825 0.2049 Uiso 1.00 calc . . . H(11) H 0.2811 0.1906 0.3519 0.2049 Uiso 1.00 calc . . . H(12) H 0.1632 0.2283 0.3598 0.2049 Uiso 1.00 calc . . . H(13) H 0.2271 -0.0136 0.1963 0.1413 Uiso 1.00 calc . . . H(14) H 0.3309 0.0266 0.1403 0.1413 Uiso 1.00 calc . . . H(15) H 0.3110 0.0511 0.2735 0.1413 Uiso 1.00 calc . . . H(16) H 0.2393 0.3766 0.1671 0.0624 Uiso 1.00 calc . . . H(17) H 0.2057 0.4706 0.3136 0.0818 Uiso 1.00 calc . . . H(18) H 0.3211 0.4783 0.5104 0.0862 Uiso 1.00 calc . . . H(19) H 0.4869 0.4017 0.5529 0.0868 Uiso 1.00 calc . . . H(20) H 0.5292 0.3175 0.4000 0.0611 Uiso 1.00 calc . . . H(21) H 0.4872 0.1748 0.3608 0.0745 Uiso 1.00 calc . . . H(22) H 0.6404 0.0945 0.4237 0.0922 Uiso 1.00 calc . . . H(23) H 0.7867 0.0820 0.2975 0.1011 Uiso 1.00 calc . . . H(24) H 0.7706 0.1478 0.1104 0.0987 Uiso 1.00 calc . . . H(25) H 0.6217 0.2297 0.0448 0.0765 Uiso 1.00 calc . . . H(26) H 0.3569 0.3886 -0.2633 0.0597 Uiso 1.00 calc . . . H(27) H 0.5327 0.4672 -0.2294 0.0673 Uiso 1.00 calc . . . H(28) H 0.6624 0.4652 -0.0444 0.0749 Uiso 1.00 calc . . . H(29) H 0.7722 0.4125 0.2612 0.1026 Uiso 1.00 calc . . . H(30) H 0.7806 0.3877 0.1246 0.1026 Uiso 1.00 calc . . . H(31) H 0.7392 0.4717 0.1524 0.1026 Uiso 1.00 calc . . . H(32) H 0.7418 0.2751 -0.2345 0.2165 Uiso 1.00 calc . . . H(33) H 0.7164 0.2172 -0.3498 0.2165 Uiso 1.00 calc . . . H(34) H 0.6436 0.2921 -0.3457 0.2165 Uiso 1.00 calc . . . H(35) H 0.6388 0.1645 -0.1894 0.1606 Uiso 1.00 calc . . . H(36) H 0.5661 0.2393 -0.1851 0.1606 Uiso 1.00 calc . . . H(37) H 0.4596 0.2064 -0.3788 0.1294 Uiso 1.00 calc . . . H(38) H 0.5362 0.1344 -0.3907 0.1294 Uiso 1.00 calc . . . H(39) H 0.3630 0.0810 -0.3353 0.0938 Uiso 1.00 calc . . . H(40) H 0.4594 0.0729 -0.2186 0.0938 Uiso 1.00 calc . . . H(41) H 0.3983 0.2009 -0.1834 0.0643 Uiso 1.00 calc . . . H(42) H 0.4194 0.1228 -0.0294 0.0540 Uiso 1.00 calc . . . H(43) H 0.2220 0.1892 -0.3453 0.0637 Uiso 1.00 calc . . . H(44) H 0.2692 0.3039 -0.2563 0.0584 Uiso 1.00 calc . . . H(45) H 0.0640 0.3294 -0.2202 0.0812 Uiso 1.00 calc . . . H(46) H 0.1558 0.3792 -0.2826 0.0812 Uiso 1.00 calc . . . H(47) H 0.1066 0.3018 -0.4651 0.1449 Uiso 1.00 calc . . . H(48) H 0.0203 0.2469 -0.4026 0.1449 Uiso 1.00 calc . . . H(49) H -0.0900 0.3591 -0.3762 0.3290 Uiso 1.00 calc . . . H(50) H -0.0047 0.4129 -0.4416 0.3290 Uiso 1.00 calc . . . H(51) H -0.1436 0.4060 -0.5024 0.7103 Uiso 1.00 calc . . . H(52) H -0.0577 0.3675 -0.5781 0.7103 Uiso 1.00 calc . . . H(53) H -0.1427 0.3132 -0.5130 0.7103 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.0340(9) 0.0345(9) 0.0433(10) -0.0079(7) 0.0168(7) -0.0002(7) P(1) 0.039(3) 0.046(3) 0.039(3) -0.007(3) 0.011(3) 0.006(3) P(2) 0.072(7) 0.067(7) 0.086(8) -0.025(6) -0.032(6) 0.022(6) P(3) 0.056(6) 0.091(7) 0.076(7) 0.003(6) 0.010(5) 0.013(6) F(1) 0.14(2) 0.25(2) 0.15(2) -0.13(2) -0.07(1) 0.11(1) F(2) 0.14(1) 0.24(2) 0.12(1) -0.09(1) -0.04(1) 0.10(2) F(3) 0.31(3) 0.19(2) 0.28(3) 0.10(2) -0.04(2) -0.08(2) F(4) 0.067(9) 0.13(1) 0.13(1) 0.028(9) 0.029(8) 0.029(9) F(5) 0.10(1) 0.11(1) 0.12(1) -0.044(9) 0.029(8) -0.019(9) F(6) 0.068(9) 0.14(1) 0.09(1) -0.005(8) 0.010(7) 0.015(9) O(1) 0.032(8) 0.063(9) 0.043(9) -0.005(6) 0.006(7) -0.002(7) O(2) 0.033(8) 0.066(9) 0.055(9) -0.029(6) 0.013(7) 0.002(7) C(1) 0.06(1) 0.03(1) 0.06(2) -0.03(1) 0.03(1) -0.01(1) C(2) 0.06(2) 0.06(2) 0.12(2) -0.04(1) 0.05(2) 0.01(2) C(3) 0.05(2) 0.04(2) 0.19(3) 0.02(1) 0.09(2) 0.05(2) C(4) 0.12(2) 0.04(2) 0.10(2) -0.06(2) 0.09(2) -0.01(2) C(5) 0.05(1) 0.08(2) 0.08(2) -0.03(1) 0.02(1) 0.03(2) C(6) 0.11(2) 0.07(2) 0.12(2) -0.05(1) 0.08(2) -0.02(2) C(7) 0.05(2) 0.26(4) 0.21(4) -0.06(2) -0.02(2) 0.13(3) C(8) 0.10(2) 0.08(2) 0.47(6) -0.01(2) 0.18(3) 0.00(3) C(9) 0.20(3) 0.25(4) 0.06(2) -0.19(3) 0.08(2) -0.07(2) C(10) 0.09(2) 0.06(2) 0.16(3) -0.03(1) -0.01(2) 0.05(2) C(11) 0.05(1) 0.03(1) 0.02(1) -0.021(10) 0.002(10) -0.001(9) C(12) 0.05(1) 0.04(1) 0.06(1) -0.01(1) 0.00(1) -0.01(1) C(13) 0.09(2) 0.04(1) 0.11(2) 0.01(1) 0.03(2) 0.01(1) C(14) 0.07(2) 0.10(2) 0.06(2) -0.01(1) 0.04(1) -0.02(1) C(15) 0.08(2) 0.08(2) 0.05(1) -0.01(1) 0.01(1) -0.01(1) C(16) 0.06(1) 0.05(1) 0.04(1) 0.00(1) 0.03(1) 0.00(1) C(17) 0.06(1) 0.05(1) 0.03(1) -0.01(1) -0.01(1) 0.008(10) C(18) 0.06(2) 0.07(2) 0.06(2) 0.03(1) 0.00(1) 0.01(1) C(19) 0.08(2) 0.08(2) 0.06(2) 0.01(2) 0.00(1) 0.00(1) C(20) 0.08(2) 0.07(2) 0.11(2) 0.05(1) -0.04(2) 0.02(2) C(21) 0.05(2) 0.06(2) 0.15(3) 0.03(1) 0.01(2) -0.01(2) C(22) 0.06(1) 0.07(2) 0.07(2) 0.00(1) 0.02(1) -0.01(1) C(23) 0.07(1) 0.03(1) 0.02(1) -0.016(10) 0.019(10) 0.000(8) C(24) 0.06(1) 0.02(1) 0.03(1) 0.006(10) 0.02(1) -0.002(9) C(25) 0.07(1) 0.06(1) 0.03(1) -0.02(1) 0.00(1) -0.01(1) C(26) 0.06(1) 0.05(1) 0.07(2) -0.03(1) 0.04(1) 0.00(1) C(27) 0.06(2) 0.05(1) 0.06(2) -0.02(1) 0.01(1) 0.00(1) C(28) 0.05(1) 0.05(1) 0.04(1) -0.01(1) 0.01(1) 0.00(1) C(29) 0.06(2) 0.11(2) 0.08(2) -0.03(1) 0.02(1) 0.00(1) C(30) 0.12(3) 0.26(4) 0.16(3) -0.06(3) 0.05(2) -0.04(3) C(31) 0.13(3) 0.18(3) 0.11(2) -0.08(2) 0.07(2) -0.04(2) C(32) 0.13(2) 0.11(2) 0.09(2) 0.01(2) 0.09(2) 0.01(2) C(33) 0.09(2) 0.09(2) 0.06(2) 0.02(1) 0.02(1) -0.01(1) C(34) 0.04(1) 0.05(1) 0.08(2) -0.02(1) 0.03(1) -0.02(1) C(35) 0.06(1) 0.06(1) 0.05(1) 0.00(1) 0.03(1) -0.01(1) C(36) 0.06(1) 0.06(1) 0.05(1) -0.03(1) 0.03(1) -0.01(1) C(37) 0.04(1) 0.06(2) 0.04(1) -0.02(1) 0.02(1) 0.01(1) C(38) 0.05(1) 0.07(2) 0.07(2) 0.00(1) 0.01(1) 0.02(1) C(39) 0.14(2) 0.14(2) 0.05(2) 0.02(2) -0.03(2) -0.02(2) C(40) 0.33(8) 0.39(7) 0.14(4) 0.18(6) -0.20(4) -0.03(4) C(41) 0.32(10) 0.9(2) 0.31(10) 0.4(1) 0.03(7) 0.2(1) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) P(1) 2.267(5) . . yes Rh(1) O(1) 2.22(1) . . yes Rh(1) C(1) 2.23(2) . . yes Rh(1) C(2) 2.26(2) . . yes Rh(1) C(3) 2.30(2) . . yes Rh(1) C(4) 2.22(2) . . yes Rh(1) C(5) 2.14(2) . . yes Rh(1) C(35) 2.01(2) . . yes P(1) C(11) 1.81(2) . . yes P(1) C(17) 1.81(2) . . yes P(1) C(23) 1.82(2) . . yes P(2) F(1) 1.52(1) . . yes P(2) F(1) 1.52(1) . 2_756 yes P(2) F(2) 1.53(1) . . yes P(2) F(2) 1.53(1) . 2_756 yes P(2) F(3) 1.44(2) . . yes P(2) F(3) 1.44(2) . 2_756 yes P(3) F(4) 1.58(1) . . yes P(3) F(4) 1.58(1) . 2_767 yes P(3) F(5) 1.59(1) . . yes P(3) F(5) 1.59(1) . 2_767 yes P(3) F(6) 1.58(1) . . yes P(3) F(6) 1.58(1) . 2_767 yes O(1) C(24) 1.44(2) . . yes O(1) C(37) 1.46(2) . . yes O(2) C(28) 1.33(2) . . yes O(2) C(29) 1.45(2) . . yes C(1) C(2) 1.37(3) . . yes C(1) C(5) 1.46(3) . . yes C(1) C(6) 1.46(3) . . yes C(2) C(3) 1.48(3) . . yes C(2) C(7) 1.46(3) . . yes C(3) C(4) 1.37(3) . . yes C(3) C(8) 1.49(3) . . yes C(4) C(5) 1.43(3) . . yes C(4) C(9) 1.54(3) . . yes C(5) C(10) 1.46(3) . . yes C(11) C(12) 1.39(2) . . yes C(11) C(16) 1.38(2) . . yes C(12) C(13) 1.38(3) . . yes C(13) C(14) 1.36(3) . . yes C(14) C(15) 1.39(3) . . yes C(15) C(16) 1.36(2) . . yes C(17) C(18) 1.38(2) . . yes C(17) C(22) 1.40(2) . . yes C(18) C(19) 1.35(3) . . yes C(19) C(20) 1.40(3) . . yes C(20) C(21) 1.36(3) . . yes C(21) C(22) 1.36(3) . . yes C(23) C(24) 1.34(2) . . yes C(23) C(28) 1.42(2) . . yes C(24) C(25) 1.38(2) . . yes C(25) C(26) 1.38(2) . . yes C(26) C(27) 1.35(2) . . yes C(27) C(28) 1.39(2) . . yes C(30) C(31) 1.43(3) . . yes C(31) C(32) 1.53(3) . . yes C(32) C(33) 1.60(3) . . yes C(33) C(34) 1.56(3) . . yes C(34) C(35) 1.29(2) . . yes C(34) C(36) 1.49(3) . . yes C(36) C(37) 1.32(2) . . yes C(37) C(38) 1.53(3) . . yes C(38) C(39) 1.52(3) . . yes C(39) C(40) 1.54(5) . . yes C(40) C(41) 0.79(8) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Rh(1) O(1) 80.3(3) . . 0_555 yes P(1) Rh(1) C(1) 151.2(7) . . 0_555 yes P(1) Rh(1) C(2) 158.2(8) . . 0_555 yes P(1) Rh(1) C(3) 120.5(10) . . 0_555 yes P(1) Rh(1) C(4) 102.1(7) . . 0_555 yes P(1) Rh(1) C(5) 113.7(7) . . 0_555 yes P(1) Rh(1) C(35) 88.1(6) . . 0_555 yes O(1) Rh(1) C(1) 127.5(7) . . 0_555 yes O(1) Rh(1) C(2) 104.3(7) . . 0_555 yes O(1) Rh(1) C(3) 110.8(7) . . 0_555 yes O(1) Rh(1) C(4) 141.6(10) . . 0_555 yes O(1) Rh(1) C(5) 166.0(7) . . 0_555 yes O(1) Rh(1) C(35) 79.7(6) . . 0_555 yes C(1) Rh(1) C(2) 35.6(7) . . 0_555 yes C(1) Rh(1) C(3) 61.7(8) . . 0_555 yes C(1) Rh(1) C(4) 62.3(7) . . 0_555 yes C(1) Rh(1) C(5) 38.9(7) . . 0_555 yes C(1) Rh(1) C(35) 89.6(7) . . 0_555 yes C(2) Rh(1) C(3) 37.8(8) . . 0_555 yes C(2) Rh(1) C(4) 61.0(9) . . 0_555 yes C(2) Rh(1) C(5) 62.6(8) . . 0_555 yes C(2) Rh(1) C(35) 113.6(9) . . 0_555 yes C(3) Rh(1) C(4) 35.2(8) . . 0_555 yes C(3) Rh(1) C(5) 62.4(8) . . 0_555 yes C(3) Rh(1) C(35) 150.3(9) . . 0_555 yes C(4) Rh(1) C(5) 38.2(8) . . 0_555 yes C(4) Rh(1) C(35) 138.3(10) . . 0_555 yes C(5) Rh(1) C(35) 100.6(9) . . 0_555 yes Rh(1) P(1) C(11) 115.8(6) . . 0_555 yes Rh(1) P(1) C(17) 116.4(6) . . 0_555 yes Rh(1) P(1) C(23) 103.4(6) . . 0_555 yes C(11) P(1) C(17) 108.9(9) . . 0_555 yes C(11) P(1) C(23) 103.5(7) . . 0_555 yes C(17) P(1) C(23) 107.5(9) . . 0_555 yes F(1) P(2) F(1) 180.0 . 2_756 0_555 yes F(1) P(2) F(2) 92.8(7) . . 0_555 yes F(1) P(2) F(2) 87.2(7) . 2_756 0_555 yes F(1) P(2) F(3) 89(1) . . 0_555 yes F(1) P(2) F(3) 90(1) . 2_756 0_555 yes F(1) P(2) F(2) 87.2(7) 2_756 . 0_555 yes F(1) P(2) F(2) 92.8(7) 2_756 2_756 0_555 yes F(1) P(2) F(3) 90(1) 2_756 . 0_555 yes F(1) P(2) F(3) 89(1) 2_756 2_756 0_555 yes F(2) P(2) F(2) 180.0 . 2_756 0_555 yes F(2) P(2) F(3) 84(1) . . 0_555 yes F(2) P(2) F(3) 95(1) . 2_756 0_555 yes F(2) P(2) F(3) 95(1) 2_756 . 0_555 yes F(2) P(2) F(3) 84(1) 2_756 2_756 0_555 yes F(3) P(2) F(3) 180.0 . 2_756 0_555 yes F(4) P(3) F(4) 180.0 . 2_767 0_555 yes F(4) P(3) F(5) 90.0(7) . . 0_555 yes F(4) P(3) F(5) 90.0(7) . 2_767 0_555 yes F(4) P(3) F(6) 91.0(6) . . 0_555 yes F(4) P(3) F(6) 89.0(6) . 2_767 0_555 yes F(4) P(3) F(5) 90.0(7) 2_767 . 0_555 yes F(4) P(3) F(5) 90.0(7) 2_767 2_767 0_555 yes F(4) P(3) F(6) 89.0(6) 2_767 . 0_555 yes F(4) P(3) F(6) 91.0(6) 2_767 2_767 0_555 yes F(5) P(3) F(5) 180.0 . 2_767 0_555 yes F(5) P(3) F(6) 89.7(6) . . 0_555 yes F(5) P(3) F(6) 90.3(6) . 2_767 0_555 yes F(5) P(3) F(6) 90.3(6) 2_767 . 0_555 yes F(5) P(3) F(6) 89.7(6) 2_767 2_767 0_555 yes F(6) P(3) F(6) 180.0000(1) . 2_767 0_555 yes Rh(1) O(1) C(24) 116.2(10) . . 0_555 yes Rh(1) O(1) C(37) 109.0(10) . . 0_555 yes C(24) O(1) C(37) 117(1) . . 0_555 yes C(28) O(2) C(29) 116(1) . . 0_555 yes Rh(1) C(1) C(2) 73(1) . . 0_555 yes Rh(1) C(1) C(5) 67.0(10) . . 0_555 yes Rh(1) C(1) C(6) 124(1) . . 0_555 yes C(2) C(1) C(5) 107(1) . . 0_555 yes C(2) C(1) C(6) 125(2) . . 0_555 yes C(5) C(1) C(6) 126(2) . . 0_555 yes Rh(1) C(2) C(1) 70(1) . . 0_555 yes Rh(1) C(2) C(3) 72(1) . . 0_555 yes Rh(1) C(2) C(7) 127(1) . . 0_555 yes C(1) C(2) C(3) 109(2) . . 0_555 yes C(1) C(2) C(7) 132(3) . . 0_555 yes C(3) C(2) C(7) 118(3) . . 0_555 yes Rh(1) C(3) C(2) 69(1) . . 0_555 yes Rh(1) C(3) C(4) 68(1) . . 0_555 yes Rh(1) C(3) C(8) 129(1) . . 0_555 yes C(2) C(3) C(4) 105(2) . . 0_555 yes C(2) C(3) C(8) 129(3) . . 0_555 yes C(4) C(3) C(8) 124(3) . . 0_555 yes Rh(1) C(4) C(3) 75(1) . . 0_555 yes Rh(1) C(4) C(5) 67(1) . . 0_555 yes Rh(1) C(4) C(9) 126(1) . . 0_555 yes C(3) C(4) C(5) 111(2) . . 0_555 yes C(3) C(4) C(9) 129(3) . . 0_555 yes C(5) C(4) C(9) 119(3) . . 0_555 yes Rh(1) C(5) C(1) 74(1) . . 0_555 yes Rh(1) C(5) C(4) 74(1) . . 0_555 yes Rh(1) C(5) C(10) 126(1) . . 0_555 yes C(1) C(5) C(4) 105(2) . . 0_555 yes C(1) C(5) C(10) 122(2) . . 0_555 yes C(4) C(5) C(10) 130(2) . . 0_555 yes P(1) C(11) C(12) 116(1) . . 0_555 yes P(1) C(11) C(16) 125(1) . . 0_555 yes C(12) C(11) C(16) 118(1) . . 0_555 yes C(11) C(12) C(13) 119(1) . . 0_555 yes C(12) C(13) C(14) 121(2) . . 0_555 yes C(13) C(14) C(15) 119(1) . . 0_555 yes C(14) C(15) C(16) 119(1) . . 0_555 yes C(11) C(16) C(15) 121(1) . . 0_555 yes P(1) C(17) C(18) 119(1) . . 0_555 yes P(1) C(17) C(22) 122(1) . . 0_555 yes C(18) C(17) C(22) 117(1) . . 0_555 yes C(17) C(18) C(19) 121(1) . . 0_555 yes C(18) C(19) C(20) 121(2) . . 0_555 yes C(19) C(20) C(21) 116(1) . . 0_555 yes C(20) C(21) C(22) 122(2) . . 0_555 yes C(17) C(22) C(21) 119(1) . . 0_555 yes P(1) C(23) C(24) 117(1) . . 0_555 yes P(1) C(23) C(28) 122(1) . . 0_555 yes C(24) C(23) C(28) 119(1) . . 0_555 yes O(1) C(24) C(23) 118(1) . . 0_555 yes O(1) C(24) C(25) 119(1) . . 0_555 yes C(23) C(24) C(25) 121(1) . . 0_555 yes C(24) C(25) C(26) 117(1) . . 0_555 yes C(25) C(26) C(27) 124(1) . . 0_555 yes C(26) C(27) C(28) 117(1) . . 0_555 yes O(2) C(28) C(23) 113(1) . . 0_555 yes O(2) C(28) C(27) 126(1) . . 0_555 yes C(23) C(28) C(27) 119(1) . . 0_555 yes C(30) C(31) C(32) 109(2) . . 0_555 yes C(31) C(32) C(33) 110(1) . . 0_555 yes C(32) C(33) C(34) 113(1) . . 0_555 yes C(33) C(34) C(35) 122(2) . . 0_555 yes C(33) C(34) C(36) 114(1) . . 0_555 yes C(35) C(34) C(36) 122(1) . . 0_555 yes Rh(1) C(35) C(34) 124(1) . . 0_555 yes C(34) C(36) C(37) 125(1) . . 0_555 yes O(1) C(37) C(36) 116(1) . . 0_555 yes O(1) C(37) C(38) 110(1) . . 0_555 yes C(36) C(37) C(38) 133(1) . . 0_555 yes C(37) C(38) C(39) 113(1) . . 0_555 yes C(38) C(39) C(40) 106(2) . . 0_555 yes C(39) C(40) C(41) 134(13) . . 0_555 yes #------------------------------------------------------------------------------ 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 Rh(1) P(1) C(11) C(12) -42(1) 0_555 34_1 5_555 55_5 yes Rh(1) P(1) C(11) C(16) 138(1) 0_555 34_1 5_555 55_5 yes Rh(1) P(1) C(17) C(18) -80(1) 0_555 34_1 5_555 55_5 yes Rh(1) P(1) C(17) C(22) 92(1) 0_555 34_1 5_555 55_5 yes Rh(1) P(1) C(23) C(24) 7(1) 0_555 34_1 5_555 55_5 yes Rh(1) P(1) C(23) C(28) -171(1) 0_555 34_1 5_555 55_5 yes Rh(1) O(1) C(24) C(23) -19(1) 0_555 34_1 5_555 55_5 yes Rh(1) O(1) C(24) C(25) 161(1) 0_555 34_1 5_555 55_5 yes Rh(1) O(1) C(37) C(36) -57(1) 0_555 34_1 5_555 55_5 yes Rh(1) O(1) C(37) C(38) 124(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(1) C(2) C(3) -62(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(1) C(2) C(7) 123(2) 0_555 34_1 5_555 55_5 yes Rh(1) C(1) C(5) C(4) 67(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(1) C(5) C(10) -123(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(2) C(1) C(5) 58(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(2) C(1) C(6) -121(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(2) C(3) C(4) -59(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(2) C(3) C(8) 125(2) 0_555 34_1 5_555 55_5 yes Rh(1) C(3) C(2) C(1) 61(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(3) C(2) C(7) -123(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(3) C(4) C(5) -58(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(3) C(4) C(9) 125(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(4) C(3) C(2) 60(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(4) C(3) C(8) -124(2) 0_555 34_1 5_555 55_5 yes Rh(1) C(4) C(5) C(1) -67(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(4) C(5) C(10) 124(2) 0_555 34_1 5_555 55_5 yes Rh(1) C(5) C(1) C(2) -62(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(5) C(1) C(6) 117(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(5) C(4) C(3) 63(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(5) C(4) C(9) -120(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(35) C(34) C(33) -174(1) 0_555 34_1 5_555 55_5 yes Rh(1) C(35) C(34) C(36) 8(2) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) O(1) C(24) 18.8(9) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) O(1) C(37) 154(1) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(1) C(2) 140(1) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(1) C(5) 22(1) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(1) C(6) -97(2) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(2) C(1) -124(1) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(2) C(3) -6(2) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(2) C(7) 106(3) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(3) C(2) 177(1) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(3) C(4) -65(1) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(3) C(8) 52(3) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(4) C(3) 126(1) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(4) C(5) -113(1) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(4) C(9) -2(2) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(5) C(1) -168(1) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(5) C(4) 79(1) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(5) C(10) -49(2) 0_555 34_1 5_555 55_5 yes P(1) Rh(1) C(35) C(34) -122(1) 0_555 34_1 5_555 55_5 yes P(1) C(11) C(12) C(13) -177(1) 0_555 34_1 5_555 55_5 yes P(1) C(11) C(16) C(15) -179(1) 0_555 34_1 5_555 55_5 yes P(1) C(17) C(18) C(19) 175(1) 0_555 34_1 5_555 55_5 yes P(1) C(17) C(22) C(21) -174(1) 0_555 34_1 5_555 55_5 yes P(1) C(23) C(24) O(1) 6(2) 0_555 34_1 5_555 55_5 yes P(1) C(23) C(24) C(25) -174(1) 0_555 34_1 5_555 55_5 yes P(1) C(23) C(28) O(2) -7(2) 0_555 34_1 5_555 55_5 yes P(1) C(23) C(28) C(27) 175(1) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) P(1) C(11) 99.9(7) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) P(1) C(17) -130.1(8) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) P(1) C(23) -12.6(6) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(1) C(2) -57(1) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(1) C(5) -175(1) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(1) C(6) 64(2) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(2) C(1) 136(1) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(2) C(3) -105(1) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(2) C(7) 6(3) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(3) C(2) 86(1) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(3) C(4) -156(1) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(3) C(8) -37(3) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(4) C(3) 37(2) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(4) C(5) 157(1) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(4) C(9) -92(3) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(5) C(1) 14(4) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(5) C(4) -98(4) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(5) C(10) 133(2) 0_555 34_1 5_555 55_5 yes O(1) Rh(1) C(35) C(34) -42(1) 0_555 34_1 5_555 55_5 yes O(1) C(24) C(23) C(28) -174(1) 0_555 34_1 5_555 55_5 yes O(1) C(24) C(25) C(26) 175(1) 0_555 34_1 5_555 55_5 yes O(1) C(37) C(36) C(34) 7(2) 0_555 34_1 5_555 55_5 yes O(1) C(37) C(38) C(39) -177(1) 0_555 34_1 5_555 55_5 yes O(2) C(28) C(23) C(24) 173(1) 0_555 34_1 5_555 55_5 yes O(2) C(28) C(27) C(26) -175(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) P(1) C(11) -94(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) P(1) C(17) 35(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) P(1) C(23) 153(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) O(1) C(24) -152(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) O(1) C(37) -17(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(2) C(3) 118(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(2) C(7) -129(3) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(3) C(2) -35(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(3) C(4) 81(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(3) C(8) -160(4) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(4) C(3) -79(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(4) C(5) 41(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(4) C(9) 151(3) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(5) C(4) -112(1) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(5) C(10) 119(3) 0_555 34_1 5_555 55_5 yes C(1) Rh(1) C(35) C(34) 86(1) 0_555 34_1 5_555 55_5 yes C(1) C(2) Rh(1) C(3) -118(1) 0_555 34_1 5_555 55_5 yes C(1) C(2) Rh(1) C(4) -82(1) 0_555 34_1 5_555 55_5 yes C(1) C(2) Rh(1) C(5) -38(1) 0_555 34_1 5_555 55_5 yes C(1) C(2) Rh(1) C(35) 51(1) 0_555 34_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 2(2) 0_555 34_1 5_555 55_5 yes C(1) C(2) C(3) C(8) -172(1) 0_555 34_1 5_555 55_5 yes C(1) C(5) Rh(1) C(2) 35(1) 0_555 34_1 5_555 55_5 yes C(1) C(5) Rh(1) C(3) 78(1) 0_555 34_1 5_555 55_5 yes C(1) C(5) Rh(1) C(4) 112(1) 0_555 34_1 5_555 55_5 yes C(1) C(5) Rh(1) C(35) -75(1) 0_555 34_1 5_555 55_5 yes C(1) C(5) C(4) C(3) -3(2) 0_555 34_1 5_555 55_5 yes C(1) C(5) C(4) C(9) 171(1) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) P(1) C(11) -4(2) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) P(1) C(17) 125(1) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) P(1) C(23) -116(1) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) O(1) C(24) 177(1) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) O(1) C(37) -47(1) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) C(1) C(5) -118(1) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) C(1) C(6) 122(2) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) C(3) C(4) 116(1) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) C(3) C(8) -124(4) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) C(4) C(3) -38(1) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) C(4) C(5) 81(1) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) C(4) C(9) -167(3) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) C(5) C(4) -76(1) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) C(5) C(10) 154(2) 0_555 34_1 5_555 55_5 yes C(2) Rh(1) C(35) C(34) 59(1) 0_555 34_1 5_555 55_5 yes C(2) C(1) Rh(1) C(3) 37(1) 0_555 34_1 5_555 55_5 yes C(2) C(1) Rh(1) C(4) 77(1) 0_555 34_1 5_555 55_5 yes C(2) C(1) Rh(1) C(5) 118(1) 0_555 34_1 5_555 55_5 yes C(2) C(1) Rh(1) C(35) -134(1) 0_555 34_1 5_555 55_5 yes C(2) C(1) C(5) C(4) 5(1) 0_555 34_1 5_555 55_5 yes C(2) C(1) C(5) C(10) 174(1) 0_555 34_1 5_555 55_5 yes C(2) C(3) Rh(1) C(4) -116(1) 0_555 34_1 5_555 55_5 yes C(2) C(3) Rh(1) C(5) -79(1) 0_555 34_1 5_555 55_5 yes C(2) C(3) Rh(1) C(35) -19(2) 0_555 34_1 5_555 55_5 yes C(2) C(3) C(4) C(5) 1(2) 0_555 34_1 5_555 55_5 yes C(2) C(3) C(4) C(9) -174(1) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) P(1) C(11) -8.6(10) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) P(1) C(17) 121(1) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) P(1) C(23) -121.1(9) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) O(1) C(24) 137(1) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) O(1) C(37) -86(1) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) C(1) C(5) -80(1) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) C(1) C(6) 160(2) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) C(2) C(7) 112(3) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) C(4) C(5) 120(2) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) C(4) C(9) -129(3) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) C(5) C(4) -34(1) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) C(5) C(10) -162(3) 0_555 34_1 5_555 55_5 yes C(3) Rh(1) C(35) C(34) 72(2) 0_555 34_1 5_555 55_5 yes C(3) C(2) Rh(1) C(4) 35(1) 0_555 34_1 5_555 55_5 yes C(3) C(2) Rh(1) C(5) 79(1) 0_555 34_1 5_555 55_5 yes C(3) C(2) Rh(1) C(35) 169(1) 0_555 34_1 5_555 55_5 yes C(3) C(2) C(1) C(5) -4(1) 0_555 34_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 175(1) 0_555 34_1 5_555 55_5 yes C(3) C(4) Rh(1) C(5) -120(2) 0_555 34_1 5_555 55_5 yes C(3) C(4) Rh(1) C(35) -132(1) 0_555 34_1 5_555 55_5 yes C(3) C(4) C(5) C(10) -171(1) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) P(1) C(11) -41(1) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) P(1) C(17) 88(1) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) P(1) C(23) -153(1) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) O(1) C(24) 116(1) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) O(1) C(37) -108(1) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) C(1) C(5) -40(1) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) C(1) C(6) -159(2) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) C(2) C(7) 148(3) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) C(3) C(8) 118(4) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) C(5) C(10) -128(3) 0_555 34_1 5_555 55_5 yes C(4) Rh(1) C(35) C(34) 131(1) 0_555 34_1 5_555 55_5 yes C(4) C(3) Rh(1) C(5) 37(1) 0_555 34_1 5_555 55_5 yes C(4) C(3) Rh(1) C(35) 97(2) 0_555 34_1 5_555 55_5 yes C(4) C(3) C(2) C(7) 176(1) 0_555 34_1 5_555 55_5 yes C(4) C(5) Rh(1) C(35) 171(1) 0_555 34_1 5_555 55_5 yes C(4) C(5) C(1) C(6) -174(1) 0_555 34_1 5_555 55_5 yes C(5) Rh(1) P(1) C(11) -79(1) 0_555 34_1 5_555 55_5 yes C(5) Rh(1) P(1) C(17) 50(1) 0_555 34_1 5_555 55_5 yes C(5) Rh(1) P(1) C(23) 168.1(10) 0_555 34_1 5_555 55_5 yes C(5) Rh(1) O(1) C(24) -163(3) 0_555 34_1 5_555 55_5 yes C(5) Rh(1) O(1) C(37) -28(3) 0_555 34_1 5_555 55_5 yes C(5) Rh(1) C(1) C(6) -119(2) 0_555 34_1 5_555 55_5 yes C(5) Rh(1) C(2) C(7) -167(3) 0_555 34_1 5_555 55_5 yes C(5) Rh(1) C(3) C(8) 155(4) 0_555 34_1 5_555 55_5 yes C(5) Rh(1) C(4) C(9) 110(3) 0_555 34_1 5_555 55_5 yes C(5) Rh(1) C(35) C(34) 123(1) 0_555 34_1 5_555 55_5 yes C(5) C(1) Rh(1) C(35) 107(1) 0_555 34_1 5_555 55_5 yes C(5) C(1) C(2) C(7) -177(2) 0_555 34_1 5_555 55_5 yes C(5) C(4) Rh(1) C(35) -12(2) 0_555 34_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 176(1) 0_555 34_1 5_555 55_5 yes C(6) C(1) Rh(1) C(35) -11(2) 0_555 34_1 5_555 55_5 yes C(6) C(1) C(2) C(7) 2(3) 0_555 34_1 5_555 55_5 yes C(6) C(1) C(5) C(10) -5(2) 0_555 34_1 5_555 55_5 yes C(7) C(2) Rh(1) C(35) -77(3) 0_555 34_1 5_555 55_5 yes C(7) C(2) C(3) C(8) 1(3) 0_555 34_1 5_555 55_5 yes C(8) C(3) Rh(1) C(35) -144(3) 0_555 34_1 5_555 55_5 yes C(8) C(3) C(4) C(9) 1(3) 0_555 34_1 5_555 55_5 yes C(9) C(4) Rh(1) C(35) 98(2) 0_555 34_1 5_555 55_5 yes C(9) C(4) C(5) C(10) 3(2) 0_555 34_1 5_555 55_5 yes C(10) C(5) Rh(1) C(35) 43(2) 0_555 34_1 5_555 55_5 yes C(11) P(1) Rh(1) C(35) 179.8(9) 0_555 34_1 5_555 55_5 yes C(11) P(1) C(17) C(18) 52(1) 0_555 34_1 5_555 55_5 yes C(11) P(1) C(17) C(22) -134(1) 0_555 34_1 5_555 55_5 yes C(11) P(1) C(23) C(24) -113(1) 0_555 34_1 5_555 55_5 yes C(11) P(1) C(23) C(28) 67(1) 0_555 34_1 5_555 55_5 yes C(11) C(12) C(13) C(14) -4(3) 0_555 34_1 5_555 55_5 yes C(11) C(16) C(15) C(14) -1(2) 0_555 34_1 5_555 55_5 yes C(12) C(11) P(1) C(17) -176(1) 0_555 34_1 5_555 55_5 yes C(12) C(11) P(1) C(23) 69(1) 0_555 34_1 5_555 55_5 yes C(12) C(11) C(16) C(15) 1(2) 0_555 34_1 5_555 55_5 yes C(12) C(13) C(14) C(15) 4(3) 0_555 34_1 5_555 55_5 yes C(13) C(12) C(11) C(16) 1(2) 0_555 34_1 5_555 55_5 yes C(13) C(14) C(15) C(16) -1(3) 0_555 34_1 5_555 55_5 yes C(16) C(11) P(1) C(17) 5(1) 0_555 34_1 5_555 55_5 yes C(16) C(11) P(1) C(23) -108(1) 0_555 34_1 5_555 55_5 yes C(17) P(1) Rh(1) C(35) -50.2(9) 0_555 34_1 5_555 55_5 yes C(17) P(1) C(23) C(24) 131(1) 0_555 34_1 5_555 55_5 yes C(17) P(1) C(23) C(28) -47(1) 0_555 34_1 5_555 55_5 yes C(17) C(18) C(19) C(20) -1(3) 0_555 34_1 5_555 55_5 yes C(17) C(22) C(21) C(20) -1(3) 0_555 34_1 5_555 55_5 yes C(18) C(17) P(1) C(23) 163(1) 0_555 34_1 5_555 55_5 yes C(18) C(17) C(22) C(21) 0(2) 0_555 34_1 5_555 55_5 yes C(18) C(19) C(20) C(21) 0(3) 0_555 34_1 5_555 55_5 yes C(19) C(18) C(17) C(22) 2(2) 0_555 34_1 5_555 55_5 yes C(19) C(20) C(21) C(22) 1(3) 0_555 34_1 5_555 55_5 yes C(22) C(17) P(1) C(23) -23(1) 0_555 34_1 5_555 55_5 yes C(23) P(1) Rh(1) C(35) 67.3(8) 0_555 34_1 5_555 55_5 yes C(23) C(24) O(1) C(37) -151(1) 0_555 34_1 5_555 55_5 yes C(23) C(24) C(25) C(26) -2(2) 0_555 34_1 5_555 55_5 yes C(23) C(28) O(2) C(29) 166(1) 0_555 34_1 5_555 55_5 yes C(23) C(28) C(27) C(26) 0(2) 0_555 34_1 5_555 55_5 yes C(24) O(1) Rh(1) C(35) -71(1) 0_555 34_1 5_555 55_5 yes C(24) O(1) C(37) C(36) 77(1) 0_555 34_1 5_555 55_5 yes C(24) O(1) C(37) C(38) -100(1) 0_555 34_1 5_555 55_5 yes C(24) C(23) C(28) C(27) -2(2) 0_555 34_1 5_555 55_5 yes C(24) C(25) C(26) C(27) 0(3) 0_555 34_1 5_555 55_5 yes C(25) C(24) O(1) C(37) 30(2) 0_555 34_1 5_555 55_5 yes C(25) C(24) C(23) C(28) 4(2) 0_555 34_1 5_555 55_5 yes C(25) C(26) C(27) C(28) 0(3) 0_555 34_1 5_555 55_5 yes C(27) C(28) O(2) C(29) -17(2) 0_555 34_1 5_555 55_5 yes C(30) C(31) C(32) C(33) 176(2) 0_555 34_1 5_555 55_5 yes C(31) C(32) C(33) C(34) 69(2) 0_555 34_1 5_555 55_5 yes C(32) C(33) C(34) C(35) -111(2) 0_555 34_1 5_555 55_5 yes C(32) C(33) C(34) C(36) 66(2) 0_555 34_1 5_555 55_5 yes C(33) C(34) C(36) C(37) -153(1) 0_555 34_1 5_555 55_5 yes C(34) C(36) C(37) C(38) -175(1) 0_555 34_1 5_555 55_5 yes C(35) Rh(1) O(1) C(37) 64(1) 0_555 34_1 5_555 55_5 yes C(35) C(34) C(36) C(37) 24(2) 0_555 34_1 5_555 55_5 yes C(36) C(37) C(38) C(39) 4(2) 0_555 34_1 5_555 55_5 yes C(37) C(38) C(39) C(40) 178(3) 0_555 34_1 5_555 55_5 yes C(38) C(39) C(40) C(41) -165(20) 0_555 34_1 5_555 55_5 yes C(38) C(39) C(40) C(41) -165(20) 0_555 34_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(20) 3.51(3) . 2_756 ? F(1) C(9) 3.53(3) . 1_655 ? F(1) C(36) 3.59(3) . 1_656 ? F(2) C(9) 3.28(2) . 1_655 ? F(2) C(6) 3.44(3) . 2_655 ? F(2) C(4) 3.47(2) . 1_655 ? F(2) C(20) 3.49(3) . . ? F(4) C(12) 3.38(2) . 1_656 ? F(4) O(1) 3.40(2) . 1_656 ? F(4) C(29) 3.44(2) . 2_766 ? F(4) C(38) 3.57(3) . 1_656 ? F(5) C(8) 3.47(4) . 1_656 ? F(5) C(29) 3.47(2) . 1_556 ? F(6) C(29) 3.12(2) . 1_556 ? F(6) C(8) 3.32(3) . 1_656 ? F(6) C(13) 3.60(3) . 1_656 ? O(2) C(26) 3.48(2) . 2_665 ? C(26) C(28) 3.47(3) . 2_665 ? C(27) C(27) 3.42(4) . 2_665 ? C(27) C(28) 3.53(3) . 2_665 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_8a_[Cp*Rh(MDMPP-P,O)(HC=CCOOMe)(CO) _database_code_CSD 169061 _audit_creation_date 'Thu Jul 26 20:16:49 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C34 H35 F6 O5 P2 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 802.49 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 15.411(3) _cell_length_b 22.199(4) _cell_length_c 10.602(4) _cell_angle_alpha 90 _cell_angle_beta 110.11(3) _cell_angle_gamma 90 _cell_volume 3405(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 173.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.565 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.668 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 12802 _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_theta_max 25.17 _diffrn_measured_fraction_theta_max 1.0972 _diffrn_reflns_theta_full 25.17 _diffrn_measured_fraction_theta_full 1.0972 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 4.56 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6737 _reflns_number_gt 5172 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_ref 0.0686 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5172 _refine_ls_number_parameters 433 _refine_ls_goodness_of_fit_ref 1.874 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_shift/su_max 0.0304 _refine_diff_density_max 1.33 _refine_diff_density_min -0.82 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh Rh 0.20639(3) 0.13734(2) 0.35046(4) 0.0242(1) Uani 1.00 d . . . P(1) P 0.23466(8) 0.09907(6) 0.5675(1) 0.0236(3) Uani 1.00 d . . . P(2) P -0.3185(1) -0.34608(7) 0.0819(2) 0.0390(4) Uani 1.00 d . . . F(1) F -0.4003(3) -0.3013(2) 0.0153(5) 0.097(2) Uani 1.00 d . . . F(2) F -0.2387(3) -0.3921(2) 0.1457(6) 0.093(2) Uani 1.00 d . . . F(3) F -0.3184(5) -0.3276(4) 0.2235(6) 0.156(3) Uani 1.00 d . . . F(4) F -0.3260(7) -0.3654(5) -0.0543(6) 0.248(5) Uani 1.00 d . . . F(5) F -0.2487(4) -0.2968(3) 0.0978(9) 0.168(3) Uani 1.00 d . . . F(6) F -0.3884(4) -0.3932(3) 0.093(1) 0.177(4) Uani 1.00 d . . . O(1) O 0.3434(3) 0.2383(2) 0.4653(4) 0.047(1) Uani 1.00 d . . . O(2) O 0.2687(3) 0.0334(2) 0.8218(4) 0.041(1) Uani 1.00 d . . . O(3) O 0.2056(2) -0.0021(2) 0.3566(4) 0.033(1) Uani 1.00 d . . . O(4) O 0.4108(4) 0.1472(2) 0.3058(7) 0.079(2) Uani 1.00 d . . . O(5) O 0.4398(3) 0.0506(2) 0.2924(5) 0.057(2) Uani 1.00 d . . . C(1) C 0.1057(4) 0.2035(3) 0.2172(6) 0.043(2) Uani 1.00 d . . . C(2) C 0.0557(4) 0.1679(3) 0.2792(6) 0.038(2) Uani 1.00 d . . . C(3) C 0.0602(3) 0.1061(2) 0.2399(5) 0.031(1) Uani 1.00 d . . . C(4) C 0.1088(4) 0.1044(2) 0.1484(5) 0.033(2) Uani 1.00 d . . . C(5) C 0.1421(4) 0.1643(3) 0.1385(6) 0.042(2) Uani 1.00 d . . . C(6) C 0.1138(6) 0.2703(3) 0.2233(8) 0.077(2) Uani 1.00 d . . . C(7) C -0.0068(4) 0.1918(4) 0.3476(7) 0.062(2) Uani 1.00 d . . . C(8) C 0.0090(4) 0.0559(3) 0.2733(7) 0.045(2) Uani 1.00 d . . . C(9) C 0.1152(4) 0.0517(3) 0.0662(6) 0.049(2) Uani 1.00 d . . . C(10) C 0.1932(5) 0.1829(4) 0.0471(7) 0.074(3) Uani 1.00 d . . . C(11) C 0.2968(4) 0.1985(2) 0.4242(5) 0.031(1) Uani 1.00 d . . . C(12) C 0.1503(3) 0.1307(2) 0.6336(5) 0.027(1) Uani 1.00 d . . . C(13) C 0.1470(4) 0.1931(2) 0.6454(5) 0.032(1) Uani 1.00 d . . . C(14) C 0.0803(4) 0.2196(3) 0.6885(6) 0.039(2) Uani 1.00 d . . . C(15) C 0.0150(4) 0.1845(3) 0.7156(6) 0.043(2) Uani 1.00 d . . . C(16) C 0.0173(4) 0.1232(3) 0.7034(6) 0.042(2) Uani 1.00 d . . . C(17) C 0.0844(4) 0.0952(3) 0.6617(6) 0.034(2) Uani 1.00 d . . . C(18) C 0.3489(3) 0.1195(2) 0.6860(5) 0.026(1) Uani 1.00 d . . . C(19) C 0.3609(4) 0.1582(3) 0.7938(6) 0.041(2) Uani 1.00 d . . . C(20) C 0.4496(4) 0.1720(3) 0.8797(6) 0.053(2) Uani 1.00 d . . . C(21) C 0.5256(4) 0.1457(3) 0.8636(7) 0.047(2) Uani 1.00 d . . . C(22) C 0.5141(4) 0.1075(3) 0.7575(7) 0.045(2) Uani 1.00 d . . . C(23) C 0.4259(4) 0.0944(3) 0.6689(6) 0.038(2) Uani 1.00 d . . . C(24) C 0.2332(3) 0.0181(2) 0.5903(5) 0.029(1) Uani 1.00 d . . . C(25) C 0.2505(3) -0.0066(3) 0.7200(6) 0.033(2) Uani 1.00 d . . . C(26) C 0.2458(4) -0.0688(3) 0.7383(7) 0.044(2) Uani 1.00 d . . . C(27) C 0.2255(4) -0.1071(3) 0.6278(7) 0.042(2) Uani 1.00 d . . . C(28) C 0.2136(4) -0.0846(3) 0.5019(6) 0.040(2) Uani 1.00 d . . . C(29) C 0.2188(3) -0.0228(2) 0.4856(5) 0.032(1) Uani 1.00 d . . . C(30) C 0.3174(5) 0.0128(4) 0.9546(7) 0.065(2) Uani 1.00 d . . . C(31) C 0.2883(4) 0.0180(3) 0.3410(5) 0.034(2) Uani 1.00 d . . . C(32) C 0.3035(3) 0.0758(2) 0.3359(5) 0.029(1) Uani 1.00 d . . . C(33) C 0.3886(4) 0.0958(3) 0.3118(6) 0.037(2) Uani 1.00 d . . . C(34) C 0.5223(5) 0.0676(3) 0.2661(9) 0.069(3) Uani 1.00 d . . . H(1) H 0.1421 0.2833 0.3137 0.0899 Uiso 1.00 calc . . . H(2) H 0.1533 0.2830 0.1738 0.0899 Uiso 1.00 calc . . . H(3) H 0.0557 0.2883 0.1845 0.0899 Uiso 1.00 calc . . . H(4) H 0.0261 0.2169 0.4236 0.0770 Uiso 1.00 calc . . . H(5) H -0.0565 0.2146 0.2892 0.0770 Uiso 1.00 calc . . . H(6) H -0.0332 0.1589 0.3833 0.0770 Uiso 1.00 calc . . . H(7) H -0.0171 0.0678 0.3391 0.0568 Uiso 1.00 calc . . . H(8) H -0.0388 0.0418 0.1957 0.0568 Uiso 1.00 calc . . . H(9) H 0.0504 0.0224 0.3106 0.0568 Uiso 1.00 calc . . . H(10) H 0.0556 0.0397 0.0088 0.0621 Uiso 1.00 calc . . . H(11) H 0.1517 0.0619 0.0117 0.0621 Uiso 1.00 calc . . . H(12) H 0.1443 0.0187 0.1225 0.0621 Uiso 1.00 calc . . . H(13) H 0.2502 0.1605 0.0678 0.0897 Uiso 1.00 calc . . . H(14) H 0.1573 0.1762 -0.0439 0.0897 Uiso 1.00 calc . . . H(15) H 0.2096 0.2249 0.0591 0.0897 Uiso 1.00 calc . . . H(16) H 0.1916 0.2175 0.6248 0.0380 Uiso 1.00 calc . . . H(17) H 0.0799 0.2627 0.6981 0.0473 Uiso 1.00 calc . . . H(18) H -0.0319 0.2027 0.7426 0.0523 Uiso 1.00 calc . . . H(19) H -0.0280 0.0981 0.7218 0.0505 Uiso 1.00 calc . . . H(20) H 0.0858 0.0521 0.6526 0.0414 Uiso 1.00 calc . . . H(21) H 0.3076 0.1745 0.8090 0.0493 Uiso 1.00 calc . . . H(22) H 0.4578 0.2011 0.9495 0.0619 Uiso 1.00 calc . . . H(23) H 0.5864 0.1540 0.9256 0.0566 Uiso 1.00 calc . . . H(24) H 0.5672 0.0891 0.7449 0.0517 Uiso 1.00 calc . . . H(25) H 0.4175 0.0688 0.5931 0.0449 Uiso 1.00 calc . . . H(26) H 0.2561 -0.0850 0.8265 0.0522 Uiso 1.00 calc . . . H(27) H 0.2194 -0.1494 0.6392 0.0526 Uiso 1.00 calc . . . H(28) H 0.2021 -0.1119 0.4255 0.0469 Uiso 1.00 calc . . . H(29) H 0.2844 -0.0190 0.9783 0.0789 Uiso 1.00 calc . . . H(30) H 0.3771 -0.0024 0.9601 0.0789 Uiso 1.00 calc . . . H(31) H 0.3261 0.0447 1.0173 0.0789 Uiso 1.00 calc . . . H(32) H 0.3339 -0.0269 0.3342 0.0474 Uiso 1.00 calc . . . H(33) H 0.5561 0.0329 0.2565 0.0849 Uiso 1.00 calc . . . H(34) H 0.5087 0.0920 0.1891 0.0849 Uiso 1.00 calc . . . H(35) H 0.5632 0.0905 0.3422 0.0849 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh 0.0243(2) 0.0225(2) 0.0234(2) -0.0029(2) 0.0052(2) 0.0010(2) P(1) 0.0210(7) 0.0247(7) 0.0244(7) 0.0002(5) 0.0068(5) 0.0024(5) P(2) 0.0342(8) 0.0376(9) 0.0436(9) -0.0018(6) 0.0115(7) -0.0012(7) F(1) 0.089(4) 0.091(4) 0.089(4) 0.049(3) 0.004(3) 0.007(3) F(2) 0.054(3) 0.088(4) 0.121(4) 0.025(2) 0.012(3) 0.023(3) F(3) 0.165(7) 0.239(9) 0.070(4) 0.076(6) 0.049(4) 0.024(5) F(4) 0.267(10) 0.38(1) 0.056(4) 0.24(1) 0.006(5) -0.065(6) F(5) 0.100(4) 0.106(5) 0.251(9) -0.055(4) 0.001(5) 0.060(6) F(6) 0.082(4) 0.104(5) 0.33(1) -0.022(4) 0.054(6) 0.058(7) O(1) 0.046(3) 0.033(2) 0.059(3) -0.017(2) 0.014(2) -0.002(2) O(2) 0.043(2) 0.051(3) 0.031(2) 0.004(2) 0.015(2) 0.013(2) O(3) 0.034(2) 0.027(2) 0.036(2) -0.004(2) 0.011(2) -0.001(2) O(4) 0.078(4) 0.040(3) 0.153(6) -0.008(2) 0.083(4) -0.003(3) O(5) 0.042(2) 0.046(3) 0.097(4) 0.005(2) 0.041(3) 0.006(2) C(1) 0.045(4) 0.028(3) 0.033(3) -0.003(3) -0.017(3) 0.006(2) C(2) 0.028(3) 0.040(4) 0.036(3) 0.009(2) 0.000(2) -0.001(3) C(3) 0.022(3) 0.032(3) 0.029(3) -0.002(2) -0.004(2) 0.000(2) C(4) 0.030(3) 0.035(3) 0.026(3) -0.004(2) 0.000(2) -0.004(2) C(5) 0.039(3) 0.049(4) 0.027(3) -0.012(3) -0.002(3) 0.009(3) C(6) 0.088(6) 0.033(4) 0.062(5) -0.004(4) -0.034(4) 0.014(3) C(7) 0.041(4) 0.077(5) 0.054(4) 0.027(3) -0.002(3) -0.021(4) C(8) 0.025(3) 0.050(4) 0.055(4) -0.008(3) 0.008(3) 0.007(3) C(9) 0.044(4) 0.053(4) 0.040(4) -0.003(3) 0.004(3) -0.020(3) C(10) 0.071(5) 0.116(7) 0.030(4) -0.039(5) 0.009(3) 0.024(4) C(11) 0.032(3) 0.031(3) 0.028(3) 0.002(2) 0.008(2) 0.008(2) C(12) 0.025(3) 0.034(3) 0.022(3) 0.003(2) 0.009(2) 0.002(2) C(13) 0.029(3) 0.036(3) 0.031(3) 0.001(2) 0.011(2) 0.003(2) C(14) 0.040(3) 0.039(3) 0.037(3) 0.011(3) 0.009(3) -0.007(3) C(15) 0.029(3) 0.060(4) 0.042(3) 0.008(3) 0.015(3) -0.002(3) C(16) 0.028(3) 0.054(4) 0.044(4) 0.005(3) 0.014(3) 0.009(3) C(17) 0.028(3) 0.036(3) 0.038(3) -0.001(2) 0.010(2) 0.004(2) C(18) 0.022(3) 0.030(3) 0.023(3) -0.001(2) 0.004(2) 0.004(2) C(19) 0.029(3) 0.054(4) 0.035(3) 0.008(3) 0.004(3) -0.011(3) C(20) 0.043(4) 0.058(5) 0.044(4) 0.004(3) -0.003(3) -0.020(3) C(21) 0.030(3) 0.052(4) 0.048(4) -0.001(3) -0.002(3) -0.003(3) C(22) 0.023(3) 0.056(4) 0.051(4) 0.000(3) 0.009(3) -0.008(3) C(23) 0.031(3) 0.041(3) 0.038(3) 0.001(2) 0.008(3) -0.005(3) C(24) 0.018(3) 0.029(3) 0.039(3) -0.002(2) 0.008(2) 0.004(2) C(25) 0.020(3) 0.040(3) 0.040(3) 0.003(2) 0.012(2) 0.011(3) C(26) 0.031(3) 0.047(4) 0.060(4) 0.006(3) 0.022(3) 0.028(3) C(27) 0.032(3) 0.026(3) 0.067(4) -0.001(2) 0.016(3) 0.010(3) C(28) 0.028(3) 0.027(3) 0.059(4) 0.001(2) 0.007(3) 0.002(3) C(29) 0.020(3) 0.030(3) 0.040(3) -0.001(2) 0.005(2) 0.004(2) C(30) 0.078(5) 0.081(6) 0.037(4) 0.033(4) 0.022(4) 0.023(3) C(31) 0.033(3) 0.039(3) 0.034(3) 0.002(2) 0.015(2) -0.002(2) C(32) 0.029(3) 0.031(3) 0.027(3) -0.001(2) 0.009(2) -0.003(2) C(33) 0.037(3) 0.037(3) 0.042(3) 0.002(3) 0.021(3) 0.001(3) C(34) 0.050(4) 0.057(5) 0.116(7) 0.005(3) 0.050(5) 0.010(4) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh P(1) 2.349(1) . . yes Rh C(1) 2.248(5) . . yes Rh C(2) 2.284(5) . . yes Rh C(3) 2.261(5) . . yes Rh C(4) 2.274(5) . . yes Rh C(5) 2.204(6) . . yes Rh C(11) 1.909(6) . . yes Rh C(32) 2.072(5) . . yes P(1) C(12) 1.816(5) . . yes P(1) C(18) 1.834(5) . . yes P(1) C(24) 1.816(5) . . yes P(2) F(1) 1.571(4) . . yes P(2) F(2) 1.563(4) . . yes P(2) F(3) 1.556(6) . . yes P(2) F(4) 1.472(6) . . yes P(2) F(5) 1.503(6) . . yes P(2) F(6) 1.534(6) . . yes O(1) C(11) 1.128(6) . . yes O(2) C(25) 1.351(7) . . yes O(2) C(30) 1.424(7) . . yes O(3) C(29) 1.391(6) . . yes O(3) C(31) 1.412(6) . . yes O(4) C(33) 1.199(7) . . yes O(5) C(33) 1.337(7) . . yes O(5) C(34) 1.443(8) . . yes C(1) C(2) 1.414(9) . . yes C(1) C(5) 1.446(9) . . yes C(1) C(6) 1.488(9) . . yes C(2) C(3) 1.442(8) . . yes C(2) C(7) 1.489(9) . . yes C(3) C(4) 1.416(8) . . yes C(3) C(8) 1.478(8) . . yes C(4) C(5) 1.440(8) . . yes C(4) C(9) 1.483(8) . . yes C(5) C(10) 1.501(9) . . yes C(12) C(13) 1.393(7) . . yes C(12) C(17) 1.396(7) . . yes C(13) C(14) 1.392(8) . . yes C(14) C(15) 1.378(9) . . yes C(15) C(16) 1.370(9) . . yes C(16) C(17) 1.402(8) . . yes C(18) C(19) 1.389(8) . . yes C(18) C(23) 1.379(7) . . yes C(19) C(20) 1.391(8) . . yes C(20) C(21) 1.370(9) . . yes C(21) C(22) 1.372(9) . . yes C(22) C(23) 1.391(8) . . yes C(24) C(25) 1.417(7) . . yes C(24) C(29) 1.391(8) . . yes C(25) C(26) 1.399(8) . . yes C(26) C(27) 1.393(9) . . yes C(27) C(28) 1.378(9) . . yes C(28) C(29) 1.388(8) . . yes C(31) C(32) 1.309(8) . . yes C(32) C(33) 1.487(7) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Rh C(1) 135.0(2) . . 0_555 yes P(1) Rh C(2) 104.9(2) . . 0_555 yes P(1) Rh C(3) 102.3(1) . . 0_555 yes P(1) Rh C(4) 130.3(1) . . 0_555 yes P(1) Rh C(5) 164.6(2) . . 0_555 yes P(1) Rh C(11) 89.6(2) . . 0_555 yes P(1) Rh C(32) 86.5(1) . . 0_555 yes C(1) Rh C(2) 36.4(2) . . 0_555 yes C(1) Rh C(3) 61.7(2) . . 0_555 yes C(1) Rh C(4) 61.8(2) . . 0_555 yes C(1) Rh C(5) 37.9(2) . . 0_555 yes C(1) Rh C(11) 92.4(2) . . 0_555 yes C(1) Rh C(32) 138.1(2) . . 0_555 yes C(2) Rh C(3) 37.0(2) . . 0_555 yes C(2) Rh C(4) 61.0(2) . . 0_555 yes C(2) Rh C(5) 62.2(2) . . 0_555 yes C(2) Rh C(11) 116.1(2) . . 0_555 yes C(2) Rh C(32) 148.2(2) . . 0_555 yes C(3) Rh C(4) 36.4(2) . . 0_555 yes C(3) Rh C(5) 62.4(2) . . 0_555 yes C(3) Rh C(11) 152.5(2) . . 0_555 yes C(3) Rh C(32) 112.1(2) . . 0_555 yes C(4) Rh C(5) 37.5(2) . . 0_555 yes C(4) Rh C(11) 140.1(2) . . 0_555 yes C(4) Rh C(32) 88.8(2) . . 0_555 yes C(5) Rh C(11) 103.5(2) . . 0_555 yes C(5) Rh C(32) 100.7(2) . . 0_555 yes C(11) Rh C(32) 93.2(2) . . 0_555 yes Rh P(1) C(12) 108.8(2) . . 0_555 yes Rh P(1) C(18) 113.2(2) . . 0_555 yes Rh P(1) C(24) 118.8(2) . . 0_555 yes C(12) P(1) C(18) 106.6(2) . . 0_555 yes C(12) P(1) C(24) 106.7(2) . . 0_555 yes C(18) P(1) C(24) 101.9(2) . . 0_555 yes F(1) P(2) F(2) 178.4(3) . . 0_555 yes F(1) P(2) F(3) 90.0(3) . . 0_555 yes F(1) P(2) F(4) 87.9(3) . . 0_555 yes F(1) P(2) F(5) 91.3(4) . . 0_555 yes F(1) P(2) F(6) 89.4(3) . . 0_555 yes F(2) P(2) F(3) 90.9(3) . . 0_555 yes F(2) P(2) F(4) 91.1(3) . . 0_555 yes F(2) P(2) F(5) 90.1(3) . . 0_555 yes F(2) P(2) F(6) 89.4(3) . . 0_555 yes F(3) P(2) F(4) 175.5(6) . . 0_555 yes F(3) P(2) F(5) 86.3(5) . . 0_555 yes F(3) P(2) F(6) 82.9(5) . . 0_555 yes F(4) P(2) F(5) 97.7(6) . . 0_555 yes F(4) P(2) F(6) 93.1(6) . . 0_555 yes F(5) P(2) F(6) 169.2(6) . . 0_555 yes C(25) O(2) C(30) 118.2(5) . . 0_555 yes C(29) O(3) C(31) 112.7(4) . . 0_555 yes C(33) O(5) C(34) 116.1(5) . . 0_555 yes Rh C(1) C(2) 73.2(3) . . 0_555 yes Rh C(1) C(5) 69.4(3) . . 0_555 yes Rh C(1) C(6) 126.5(4) . . 0_555 yes C(2) C(1) C(5) 108.3(5) . . 0_555 yes C(2) C(1) C(6) 126.0(7) . . 0_555 yes C(5) C(1) C(6) 125.6(7) . . 0_555 yes Rh C(2) C(1) 70.4(3) . . 0_555 yes Rh C(2) C(3) 70.7(3) . . 0_555 yes Rh C(2) C(7) 134.4(4) . . 0_555 yes C(1) C(2) C(3) 108.0(5) . . 0_555 yes C(1) C(2) C(7) 125.0(6) . . 0_555 yes C(3) C(2) C(7) 125.7(6) . . 0_555 yes Rh C(3) C(2) 72.4(3) . . 0_555 yes Rh C(3) C(4) 72.3(3) . . 0_555 yes Rh C(3) C(8) 128.8(4) . . 0_555 yes C(2) C(3) C(4) 108.2(5) . . 0_555 yes C(2) C(3) C(8) 124.5(5) . . 0_555 yes C(4) C(3) C(8) 126.6(5) . . 0_555 yes Rh C(4) C(3) 71.3(3) . . 0_555 yes Rh C(4) C(5) 68.6(3) . . 0_555 yes Rh C(4) C(9) 130.7(4) . . 0_555 yes C(3) C(4) C(5) 108.2(5) . . 0_555 yes C(3) C(4) C(9) 125.5(5) . . 0_555 yes C(5) C(4) C(9) 126.1(5) . . 0_555 yes Rh C(5) C(1) 72.7(3) . . 0_555 yes Rh C(5) C(4) 73.9(3) . . 0_555 yes Rh C(5) C(10) 125.5(4) . . 0_555 yes C(1) C(5) C(4) 107.1(5) . . 0_555 yes C(1) C(5) C(10) 126.9(6) . . 0_555 yes C(4) C(5) C(10) 125.4(6) . . 0_555 yes Rh C(11) O(1) 173.5(5) . . 0_555 yes P(1) C(12) C(13) 118.2(4) . . 0_555 yes P(1) C(12) C(17) 122.3(4) . . 0_555 yes C(13) C(12) C(17) 119.3(5) . . 0_555 yes C(12) C(13) C(14) 120.3(5) . . 0_555 yes C(13) C(14) C(15) 120.3(6) . . 0_555 yes C(14) C(15) C(16) 119.8(5) . . 0_555 yes C(15) C(16) C(17) 121.1(5) . . 0_555 yes C(12) C(17) C(16) 119.2(5) . . 0_555 yes P(1) C(18) C(19) 122.8(4) . . 0_555 yes P(1) C(18) C(23) 118.5(4) . . 0_555 yes C(19) C(18) C(23) 118.7(5) . . 0_555 yes C(18) C(19) C(20) 119.9(5) . . 0_555 yes C(19) C(20) C(21) 121.0(6) . . 0_555 yes C(20) C(21) C(22) 119.4(5) . . 0_555 yes C(21) C(22) C(23) 120.2(5) . . 0_555 yes C(18) C(23) C(22) 120.8(5) . . 0_555 yes P(1) C(24) C(25) 120.4(4) . . 0_555 yes P(1) C(24) C(29) 123.0(4) . . 0_555 yes C(25) C(24) C(29) 116.6(5) . . 0_555 yes O(2) C(25) C(24) 116.0(5) . . 0_555 yes O(2) C(25) C(26) 123.0(5) . . 0_555 yes C(24) C(25) C(26) 121.0(6) . . 0_555 yes C(25) C(26) C(27) 119.5(5) . . 0_555 yes C(26) C(27) C(28) 120.7(5) . . 0_555 yes C(27) C(28) C(29) 119.0(6) . . 0_555 yes O(3) C(29) C(24) 119.9(5) . . 0_555 yes O(3) C(29) C(28) 117.0(5) . . 0_555 yes C(24) C(29) C(28) 123.0(5) . . 0_555 yes O(3) C(31) C(32) 119.7(5) . . 0_555 yes Rh C(32) C(31) 120.0(4) . . 0_555 yes Rh C(32) C(33) 121.1(4) . . 0_555 yes C(31) C(32) C(33) 118.8(5) . . 0_555 yes O(4) C(33) O(5) 120.8(5) . . 0_555 yes O(4) C(33) C(32) 125.4(5) . . 0_555 yes O(5) C(33) C(32) 113.8(5) . . 0_555 yes #------------------------------------------------------------------------------ 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 Rh P(1) C(12) C(13) -59.5(4) 0_555 13_1 5_555 55_5 yes Rh P(1) C(12) C(17) 115.0(4) 0_555 13_1 5_555 55_5 yes Rh P(1) C(18) C(19) 112.5(5) 0_555 13_1 5_555 55_5 yes Rh P(1) C(18) C(23) -68.8(5) 0_555 13_1 5_555 55_5 yes Rh P(1) C(24) C(25) 179.6(3) 0_555 13_1 5_555 55_5 yes Rh P(1) C(24) C(29) 2.1(5) 0_555 13_1 5_555 55_5 yes Rh C(1) C(2) C(3) -61.0(4) 0_555 13_1 5_555 55_5 yes Rh C(1) C(2) C(7) 131.1(6) 0_555 13_1 5_555 55_5 yes Rh C(1) C(5) C(4) 66.4(4) 0_555 13_1 5_555 55_5 yes Rh C(1) C(5) C(10) -121.8(6) 0_555 13_1 5_555 55_5 yes Rh C(2) C(1) C(5) 60.9(4) 0_555 13_1 5_555 55_5 yes Rh C(2) C(1) C(6) -123.3(6) 0_555 13_1 5_555 55_5 yes Rh C(2) C(3) C(4) -63.9(4) 0_555 13_1 5_555 55_5 yes Rh C(2) C(3) C(8) 125.4(5) 0_555 13_1 5_555 55_5 yes Rh C(3) C(2) C(1) 60.8(4) 0_555 13_1 5_555 55_5 yes Rh C(3) C(2) C(7) -131.3(6) 0_555 13_1 5_555 55_5 yes Rh C(3) C(4) C(5) -59.0(4) 0_555 13_1 5_555 55_5 yes Rh C(3) C(4) C(9) 127.1(6) 0_555 13_1 5_555 55_5 yes Rh C(4) C(3) C(2) 63.9(3) 0_555 13_1 5_555 55_5 yes Rh C(4) C(3) C(8) -125.6(5) 0_555 13_1 5_555 55_5 yes Rh C(4) C(5) C(1) -65.6(4) 0_555 13_1 5_555 55_5 yes Rh C(4) C(5) C(10) 122.4(6) 0_555 13_1 5_555 55_5 yes Rh C(5) C(1) C(2) -63.3(4) 0_555 13_1 5_555 55_5 yes Rh C(5) C(1) C(6) 120.8(6) 0_555 13_1 5_555 55_5 yes Rh C(5) C(4) C(3) 60.7(4) 0_555 13_1 5_555 55_5 yes Rh C(5) C(4) C(9) -125.5(5) 0_555 13_1 5_555 55_5 yes Rh C(32) C(31) O(3) 0.0(7) 0_555 13_1 5_555 55_5 yes Rh C(32) C(33) O(4) 4.0(9) 0_555 13_1 5_555 55_5 yes Rh C(32) C(33) O(5) -174.0(4) 0_555 13_1 5_555 55_5 yes P(1) Rh C(1) C(2) -41.6(4) 0_555 13_1 5_555 55_5 yes P(1) Rh C(1) C(5) -159.1(3) 0_555 13_1 5_555 55_5 yes P(1) Rh C(1) C(6) 81.1(7) 0_555 13_1 5_555 55_5 yes P(1) Rh C(2) C(1) 151.0(3) 0_555 13_1 5_555 55_5 yes P(1) Rh C(2) C(3) -90.8(3) 0_555 13_1 5_555 55_5 yes P(1) Rh C(2) C(7) 30.7(7) 0_555 13_1 5_555 55_5 yes P(1) Rh C(3) C(2) 98.4(3) 0_555 13_1 5_555 55_5 yes P(1) Rh C(3) C(4) -145.1(3) 0_555 13_1 5_555 55_5 yes P(1) Rh C(3) C(8) -22.0(5) 0_555 13_1 5_555 55_5 yes P(1) Rh C(4) C(3) 47.1(4) 0_555 13_1 5_555 55_5 yes P(1) Rh C(4) C(5) 166.2(3) 0_555 13_1 5_555 55_5 yes P(1) Rh C(4) C(9) -74.0(6) 0_555 13_1 5_555 55_5 yes P(1) Rh C(5) C(1) 71.0(8) 0_555 13_1 5_555 55_5 yes P(1) Rh C(5) C(4) -43.3(9) 0_555 13_1 5_555 55_5 yes P(1) Rh C(5) C(10) -165.6(5) 0_555 13_1 5_555 55_5 yes P(1) Rh C(11) O(1) -107(4) 0_555 13_1 5_555 55_5 yes P(1) Rh C(32) C(31) 63.2(4) 0_555 13_1 5_555 55_5 yes P(1) Rh C(32) C(33) -120.2(4) 0_555 13_1 5_555 55_5 yes P(1) C(12) C(13) C(14) 176.5(4) 0_555 13_1 5_555 55_5 yes P(1) C(12) C(17) C(16) -175.5(4) 0_555 13_1 5_555 55_5 yes P(1) C(18) C(19) C(20) -179.8(5) 0_555 13_1 5_555 55_5 yes P(1) C(18) C(23) C(22) -178.7(5) 0_555 13_1 5_555 55_5 yes P(1) C(24) C(25) O(2) -0.8(6) 0_555 13_1 5_555 55_5 yes P(1) C(24) C(25) C(26) 177.3(4) 0_555 13_1 5_555 55_5 yes P(1) C(24) C(29) O(3) 0.6(7) 0_555 13_1 5_555 55_5 yes P(1) C(24) C(29) C(28) -177.0(4) 0_555 13_1 5_555 55_5 yes O(1) C(11) Rh C(1) 27(4) 0_555 13_1 5_555 55_5 yes O(1) C(11) Rh C(2) 0(4) 0_555 13_1 5_555 55_5 yes O(1) C(11) Rh C(3) 9(4) 0_555 13_1 5_555 55_5 yes O(1) C(11) Rh C(4) 74(4) 0_555 13_1 5_555 55_5 yes O(1) C(11) Rh C(5) 64(4) 0_555 13_1 5_555 55_5 yes O(1) C(11) Rh C(32) 166(4) 0_555 13_1 5_555 55_5 yes O(2) C(25) C(24) C(29) 176.9(4) 0_555 13_1 5_555 55_5 yes O(2) C(25) C(26) C(27) 179.3(5) 0_555 13_1 5_555 55_5 yes O(3) C(29) C(24) C(25) -177.1(4) 0_555 13_1 5_555 55_5 yes O(3) C(29) C(28) C(27) -179.5(5) 0_555 13_1 5_555 55_5 yes O(3) C(31) C(32) C(33) -176.6(5) 0_555 13_1 5_555 55_5 yes O(4) C(33) O(5) C(34) 0.8(10) 0_555 13_1 5_555 55_5 yes O(4) C(33) C(32) C(31) -179.5(7) 0_555 13_1 5_555 55_5 yes O(5) C(33) C(32) C(31) 2.5(8) 0_555 13_1 5_555 55_5 yes C(1) Rh P(1) C(12) 2.4(3) 0_555 13_1 5_555 55_5 yes C(1) Rh P(1) C(18) -115.9(3) 0_555 13_1 5_555 55_5 yes C(1) Rh P(1) C(24) 124.6(3) 0_555 13_1 5_555 55_5 yes C(1) Rh C(2) C(3) 118.2(5) 0_555 13_1 5_555 55_5 yes C(1) Rh C(2) C(7) -120.3(8) 0_555 13_1 5_555 55_5 yes C(1) Rh C(3) C(2) -36.4(3) 0_555 13_1 5_555 55_5 yes C(1) Rh C(3) C(4) 80.0(4) 0_555 13_1 5_555 55_5 yes C(1) Rh C(3) C(8) -156.8(6) 0_555 13_1 5_555 55_5 yes C(1) Rh C(4) C(3) -79.6(4) 0_555 13_1 5_555 55_5 yes C(1) Rh C(4) C(5) 39.4(4) 0_555 13_1 5_555 55_5 yes C(1) Rh C(4) C(9) 159.2(6) 0_555 13_1 5_555 55_5 yes C(1) Rh C(5) C(4) -114.3(5) 0_555 13_1 5_555 55_5 yes C(1) Rh C(5) C(10) 123.4(8) 0_555 13_1 5_555 55_5 yes C(1) Rh C(32) C(31) -110.2(5) 0_555 13_1 5_555 55_5 yes C(1) Rh C(32) C(33) 66.3(5) 0_555 13_1 5_555 55_5 yes C(1) C(2) Rh C(3) -118.2(5) 0_555 13_1 5_555 55_5 yes C(1) C(2) Rh C(4) -80.8(4) 0_555 13_1 5_555 55_5 yes C(1) C(2) Rh C(5) -38.0(3) 0_555 13_1 5_555 55_5 yes C(1) C(2) Rh C(11) 54.0(4) 0_555 13_1 5_555 55_5 yes C(1) C(2) Rh C(32) -101.1(5) 0_555 13_1 5_555 55_5 yes C(1) C(2) C(3) C(4) -3.1(6) 0_555 13_1 5_555 55_5 yes C(1) C(2) C(3) C(8) -173.8(5) 0_555 13_1 5_555 55_5 yes C(1) C(5) Rh C(2) 36.5(3) 0_555 13_1 5_555 55_5 yes C(1) C(5) Rh C(3) 78.4(4) 0_555 13_1 5_555 55_5 yes C(1) C(5) Rh C(4) 114.3(5) 0_555 13_1 5_555 55_5 yes C(1) C(5) Rh C(11) -76.2(4) 0_555 13_1 5_555 55_5 yes C(1) C(5) Rh C(32) -172.1(3) 0_555 13_1 5_555 55_5 yes C(1) C(5) C(4) C(3) -4.9(6) 0_555 13_1 5_555 55_5 yes C(1) C(5) C(4) C(9) 168.9(5) 0_555 13_1 5_555 55_5 yes C(2) Rh P(1) C(12) -21.6(2) 0_555 13_1 5_555 55_5 yes C(2) Rh P(1) C(18) -139.9(2) 0_555 13_1 5_555 55_5 yes C(2) Rh P(1) C(24) 100.6(2) 0_555 13_1 5_555 55_5 yes C(2) Rh C(1) C(5) -117.6(5) 0_555 13_1 5_555 55_5 yes C(2) Rh C(1) C(6) 122.7(9) 0_555 13_1 5_555 55_5 yes C(2) Rh C(3) C(4) 116.4(5) 0_555 13_1 5_555 55_5 yes C(2) Rh C(3) C(8) -120.4(7) 0_555 13_1 5_555 55_5 yes C(2) Rh C(4) C(3) -38.0(3) 0_555 13_1 5_555 55_5 yes C(2) Rh C(4) C(5) 81.0(4) 0_555 13_1 5_555 55_5 yes C(2) Rh C(4) C(9) -159.1(6) 0_555 13_1 5_555 55_5 yes C(2) Rh C(5) C(4) -77.8(4) 0_555 13_1 5_555 55_5 yes C(2) Rh C(5) C(10) 159.9(7) 0_555 13_1 5_555 55_5 yes C(2) Rh C(32) C(31) -49.6(7) 0_555 13_1 5_555 55_5 yes C(2) Rh C(32) C(33) 126.9(5) 0_555 13_1 5_555 55_5 yes C(2) C(1) Rh C(3) 37.0(3) 0_555 13_1 5_555 55_5 yes C(2) C(1) Rh C(4) 78.6(4) 0_555 13_1 5_555 55_5 yes C(2) C(1) Rh C(5) 117.6(5) 0_555 13_1 5_555 55_5 yes C(2) C(1) Rh C(11) -133.4(4) 0_555 13_1 5_555 55_5 yes C(2) C(1) Rh C(32) 129.2(4) 0_555 13_1 5_555 55_5 yes C(2) C(1) C(5) C(4) 3.0(6) 0_555 13_1 5_555 55_5 yes C(2) C(1) C(5) C(10) 174.8(6) 0_555 13_1 5_555 55_5 yes C(2) C(3) Rh C(4) -116.4(5) 0_555 13_1 5_555 55_5 yes C(2) C(3) Rh C(5) -79.5(4) 0_555 13_1 5_555 55_5 yes C(2) C(3) Rh C(11) -15.2(6) 0_555 13_1 5_555 55_5 yes C(2) C(3) Rh C(32) -170.3(3) 0_555 13_1 5_555 55_5 yes C(2) C(3) C(4) C(5) 4.9(6) 0_555 13_1 5_555 55_5 yes C(2) C(3) C(4) C(9) -168.9(5) 0_555 13_1 5_555 55_5 yes C(3) Rh P(1) C(12) -59.6(2) 0_555 13_1 5_555 55_5 yes C(3) Rh P(1) C(18) -177.9(2) 0_555 13_1 5_555 55_5 yes C(3) Rh P(1) C(24) 62.6(2) 0_555 13_1 5_555 55_5 yes C(3) Rh C(1) C(5) -80.5(3) 0_555 13_1 5_555 55_5 yes C(3) Rh C(1) C(6) 159.7(8) 0_555 13_1 5_555 55_5 yes C(3) Rh C(2) C(7) 121.5(8) 0_555 13_1 5_555 55_5 yes C(3) Rh C(4) C(5) 119.0(5) 0_555 13_1 5_555 55_5 yes C(3) Rh C(4) C(9) -121.2(7) 0_555 13_1 5_555 55_5 yes C(3) Rh C(5) C(4) -35.8(3) 0_555 13_1 5_555 55_5 yes C(3) Rh C(5) C(10) -158.1(7) 0_555 13_1 5_555 55_5 yes C(3) Rh C(32) C(31) -38.6(5) 0_555 13_1 5_555 55_5 yes C(3) Rh C(32) C(33) 137.9(4) 0_555 13_1 5_555 55_5 yes C(3) C(2) Rh C(4) 37.4(3) 0_555 13_1 5_555 55_5 yes C(3) C(2) Rh C(5) 80.2(4) 0_555 13_1 5_555 55_5 yes C(3) C(2) Rh C(11) 172.2(3) 0_555 13_1 5_555 55_5 yes C(3) C(2) Rh C(32) 17.1(6) 0_555 13_1 5_555 55_5 yes C(3) C(2) C(1) C(5) 0.0(6) 0_555 13_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 175.8(5) 0_555 13_1 5_555 55_5 yes C(3) C(4) Rh C(5) -119.0(5) 0_555 13_1 5_555 55_5 yes C(3) C(4) Rh C(11) -135.0(4) 0_555 13_1 5_555 55_5 yes C(3) C(4) Rh C(32) 131.5(3) 0_555 13_1 5_555 55_5 yes C(3) C(4) C(5) C(10) -176.9(6) 0_555 13_1 5_555 55_5 yes C(4) Rh P(1) C(12) -86.1(3) 0_555 13_1 5_555 55_5 yes C(4) Rh P(1) C(18) 155.7(3) 0_555 13_1 5_555 55_5 yes C(4) Rh P(1) C(24) 36.2(3) 0_555 13_1 5_555 55_5 yes C(4) Rh C(1) C(5) -39.0(3) 0_555 13_1 5_555 55_5 yes C(4) Rh C(1) C(6) -158.7(8) 0_555 13_1 5_555 55_5 yes C(4) Rh C(2) C(7) 158.9(8) 0_555 13_1 5_555 55_5 yes C(4) Rh C(3) C(8) 123.1(7) 0_555 13_1 5_555 55_5 yes C(4) Rh C(5) C(10) -122.3(8) 0_555 13_1 5_555 55_5 yes C(4) Rh C(32) C(31) -67.3(5) 0_555 13_1 5_555 55_5 yes C(4) Rh C(32) C(33) 109.2(4) 0_555 13_1 5_555 55_5 yes C(4) C(3) Rh C(5) 36.9(3) 0_555 13_1 5_555 55_5 yes C(4) C(3) Rh C(11) 101.2(5) 0_555 13_1 5_555 55_5 yes C(4) C(3) Rh C(32) -53.9(4) 0_555 13_1 5_555 55_5 yes C(4) C(3) C(2) C(7) 164.8(5) 0_555 13_1 5_555 55_5 yes C(4) C(5) Rh C(11) 169.5(3) 0_555 13_1 5_555 55_5 yes C(4) C(5) Rh C(32) 73.6(4) 0_555 13_1 5_555 55_5 yes C(4) C(5) C(1) C(6) -172.8(5) 0_555 13_1 5_555 55_5 yes C(5) Rh P(1) C(12) -52.9(7) 0_555 13_1 5_555 55_5 yes C(5) Rh P(1) C(18) -171.2(7) 0_555 13_1 5_555 55_5 yes C(5) Rh P(1) C(24) 69.4(7) 0_555 13_1 5_555 55_5 yes C(5) Rh C(1) C(6) -119.7(8) 0_555 13_1 5_555 55_5 yes C(5) Rh C(2) C(7) -158.3(8) 0_555 13_1 5_555 55_5 yes C(5) Rh C(3) C(8) 160.0(6) 0_555 13_1 5_555 55_5 yes C(5) Rh C(4) C(9) 119.8(7) 0_555 13_1 5_555 55_5 yes C(5) Rh C(32) C(31) -103.0(5) 0_555 13_1 5_555 55_5 yes C(5) Rh C(32) C(33) 73.5(4) 0_555 13_1 5_555 55_5 yes C(5) C(1) Rh C(11) 109.1(4) 0_555 13_1 5_555 55_5 yes C(5) C(1) Rh C(32) 11.6(5) 0_555 13_1 5_555 55_5 yes C(5) C(1) C(2) C(7) -168.0(5) 0_555 13_1 5_555 55_5 yes C(5) C(4) Rh C(11) -16.0(5) 0_555 13_1 5_555 55_5 yes C(5) C(4) Rh C(32) -109.5(4) 0_555 13_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 175.5(5) 0_555 13_1 5_555 55_5 yes C(6) C(1) Rh C(11) -10.7(7) 0_555 13_1 5_555 55_5 yes C(6) C(1) Rh C(32) -108.1(7) 0_555 13_1 5_555 55_5 yes C(6) C(1) C(2) C(7) 7.8(9) 0_555 13_1 5_555 55_5 yes C(6) C(1) C(5) C(10) -1.0(9) 0_555 13_1 5_555 55_5 yes C(7) C(2) Rh C(11) -66.3(7) 0_555 13_1 5_555 55_5 yes C(7) C(2) Rh C(32) 138.6(6) 0_555 13_1 5_555 55_5 yes C(7) C(2) C(3) C(8) -5.9(9) 0_555 13_1 5_555 55_5 yes C(8) C(3) Rh C(11) -135.7(6) 0_555 13_1 5_555 55_5 yes C(8) C(3) Rh C(32) 69.2(6) 0_555 13_1 5_555 55_5 yes C(8) C(3) C(4) C(9) 1.6(9) 0_555 13_1 5_555 55_5 yes C(9) C(4) Rh C(11) 103.8(6) 0_555 13_1 5_555 55_5 yes C(9) C(4) Rh C(32) 10.3(6) 0_555 13_1 5_555 55_5 yes C(9) C(4) C(5) C(10) -3.0(9) 0_555 13_1 5_555 55_5 yes C(10) C(5) Rh C(11) 47.2(7) 0_555 13_1 5_555 55_5 yes C(10) C(5) Rh C(32) -48.7(7) 0_555 13_1 5_555 55_5 yes C(11) Rh P(1) C(12) 95.3(2) 0_555 13_1 5_555 55_5 yes C(11) Rh P(1) C(18) -22.9(2) 0_555 13_1 5_555 55_5 yes C(11) Rh P(1) C(24) -142.4(2) 0_555 13_1 5_555 55_5 yes C(11) Rh C(32) C(31) 152.6(5) 0_555 13_1 5_555 55_5 yes C(11) Rh C(32) C(33) -30.9(4) 0_555 13_1 5_555 55_5 yes C(12) P(1) Rh C(32) -171.4(2) 0_555 13_1 5_555 55_5 yes C(12) P(1) C(18) C(19) -7.0(5) 0_555 13_1 5_555 55_5 yes C(12) P(1) C(18) C(23) 171.7(4) 0_555 13_1 5_555 55_5 yes C(12) P(1) C(24) C(25) -57.1(4) 0_555 13_1 5_555 55_5 yes C(12) P(1) C(24) C(29) 125.4(4) 0_555 13_1 5_555 55_5 yes C(12) C(13) C(14) C(15) -2.1(8) 0_555 13_1 5_555 55_5 yes C(12) C(17) C(16) C(15) 0.6(9) 0_555 13_1 5_555 55_5 yes C(13) C(12) P(1) C(18) 62.8(4) 0_555 13_1 5_555 55_5 yes C(13) C(12) P(1) C(24) 171.1(4) 0_555 13_1 5_555 55_5 yes C(13) C(12) C(17) C(16) -1.0(8) 0_555 13_1 5_555 55_5 yes C(13) C(14) C(15) C(16) 1.7(9) 0_555 13_1 5_555 55_5 yes C(14) C(13) C(12) C(17) 1.8(8) 0_555 13_1 5_555 55_5 yes C(14) C(15) C(16) C(17) -1.0(9) 0_555 13_1 5_555 55_5 yes C(17) C(12) P(1) C(18) -122.7(4) 0_555 13_1 5_555 55_5 yes C(17) C(12) P(1) C(24) -14.4(5) 0_555 13_1 5_555 55_5 yes C(18) P(1) Rh C(32) 70.3(2) 0_555 13_1 5_555 55_5 yes C(18) P(1) C(24) C(25) 54.5(4) 0_555 13_1 5_555 55_5 yes C(18) P(1) C(24) C(29) -123.0(4) 0_555 13_1 5_555 55_5 yes C(18) C(19) C(20) C(21) -3(1) 0_555 13_1 5_555 55_5 yes C(18) C(23) C(22) C(21) 0(1) 0_555 13_1 5_555 55_5 yes C(19) C(18) P(1) C(24) -118.7(5) 0_555 13_1 5_555 55_5 yes C(19) C(18) C(23) C(22) 0.0(9) 0_555 13_1 5_555 55_5 yes C(19) C(20) C(21) C(22) 2(1) 0_555 13_1 5_555 55_5 yes C(20) C(19) C(18) C(23) 1.5(9) 0_555 13_1 5_555 55_5 yes C(20) C(21) C(22) C(23) -1(1) 0_555 13_1 5_555 55_5 yes C(23) C(18) P(1) C(24) 60.0(5) 0_555 13_1 5_555 55_5 yes C(24) P(1) Rh C(32) -49.2(2) 0_555 13_1 5_555 55_5 yes C(24) C(25) O(2) C(30) -158.2(5) 0_555 13_1 5_555 55_5 yes C(24) C(25) C(26) C(27) 1.2(8) 0_555 13_1 5_555 55_5 yes C(24) C(29) O(3) C(31) 75.0(6) 0_555 13_1 5_555 55_5 yes C(24) C(29) C(28) C(27) -1.9(8) 0_555 13_1 5_555 55_5 yes C(25) C(24) C(29) C(28) 5.4(7) 0_555 13_1 5_555 55_5 yes C(25) C(26) C(27) C(28) 2.5(8) 0_555 13_1 5_555 55_5 yes C(26) C(25) O(2) C(30) 23.7(8) 0_555 13_1 5_555 55_5 yes C(26) C(25) C(24) C(29) -5.0(7) 0_555 13_1 5_555 55_5 yes C(26) C(27) C(28) C(29) -2.2(8) 0_555 13_1 5_555 55_5 yes C(28) C(29) O(3) C(31) -107.3(5) 0_555 13_1 5_555 55_5 yes C(29) O(3) C(31) C(32) -104.9(6) 0_555 13_1 5_555 55_5 yes C(32) C(33) O(5) C(34) 178.9(6) 0_555 13_1 5_555 55_5 yes C(32) C(33) O(5) C(34) 178.9(6) 0_555 13_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(20) 3.261(8) . 3_556 ? F(1) C(1) 3.277(7) . 2_445 ? F(1) C(2) 3.287(7) . 2_445 ? F(1) C(5) 3.599(8) . 2_445 ? F(2) C(22) 3.254(7) . 2_546 ? F(2) C(31) 3.416(7) . 4_445 ? F(2) C(21) 3.424(8) . 2_546 ? F(2) O(3) 3.546(7) . 4_445 ? F(3) C(15) 3.318(9) . 2_446 ? F(3) C(28) 3.429(9) . 4_445 ? F(3) C(16) 3.581(10) . 2_446 ? F(4) C(26) 3.141(8) . 4_444 ? F(4) C(8) 3.45(1) . 2_445 ? F(4) C(3) 3.52(1) . 2_445 ? F(4) C(7) 3.524(9) . 2_445 ? F(4) C(2) 3.599(9) . 2_445 ? F(5) C(10) 3.223(9) . 3_555 ? F(5) C(14) 3.280(9) . 3_556 ? F(5) C(13) 3.498(10) . 3_556 ? F(5) C(21) 3.556(10) . 2_546 ? F(6) C(16) 3.42(1) . 2_446 ? F(6) C(4) 3.479(9) . 2_445 ? F(6) C(9) 3.531(10) . 4_445 ? F(6) C(9) 3.536(9) . 2_445 ? F(6) O(3) 3.542(9) . 4_445 ? O(1) C(7) 3.357(8) . 4_555 ? O(1) C(15) 3.485(7) . 4_555 ? O(5) C(30) 3.528(9) . 1_554 ? C(16) C(28) 3.578(8) . 3_556 ? C(26) C(34) 3.590(9) . 3_656 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_10b_[Cp*Rh(BDMPP-P,O)(CH=CC6H4COOMe)](PF6) _database_code_CSD 169062 _audit_creation_date 'Tue Aug 14 11:24:23 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C39 H46 F6 N O9 P2 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 951.64 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 15.299(7) _cell_length_b 14.826(7) _cell_length_c 19.505(9) _cell_angle_alpha 90 _cell_angle_beta 106.78(3) _cell_angle_gamma 90 _cell_volume 4235(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.5 _cell_measurement_theta_max 14.0 _cell_measurement_temperature 299.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.492 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.557 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.894 _exptl_absorpt_correction_T_max 0.998 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8089 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 1.0365 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.0365 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 1.10 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7733 _reflns_number_gt 4458 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0660 _refine_ls_wR_factor_ref 0.1556 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4458 _refine_ls_number_parameters 523 _refine_ls_goodness_of_fit_ref 2.296 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0984 _refine_diff_density_max 1.46 _refine_diff_density_min -0.89 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh Rh 0.20043(5) 0.17834(5) 0.22568(5) 0.0403(2) Uani 1.00 d . . . P(1) P 0.1881(2) 0.0238(2) 0.2138(1) 0.0391(8) Uani 1.00 d . . . P(2) P 0.3490(2) 0.1342(2) 0.8732(2) 0.062(1) Uani 1.00 d . . . F(1) F 0.3036(6) 0.2189(7) 0.8931(6) 0.160(4) Uani 1.00 d . . . F(2) F 0.2903(5) 0.0705(7) 0.9072(5) 0.126(4) Uani 1.00 d . . . F(3) F 0.2709(5) 0.1266(5) 0.7998(4) 0.101(3) Uani 1.00 d . . . F(4) F 0.4098(5) 0.1915(5) 0.8369(5) 0.117(3) Uani 1.00 d . . . F(5) F 0.4262(5) 0.1374(7) 0.9459(4) 0.117(3) Uani 1.00 d . . . F(6) F 0.3949(5) 0.0472(5) 0.8508(4) 0.097(3) Uani 1.00 d . . . O(1) O 0.1745(5) -0.0486(5) 0.0613(4) 0.060(2) Uani 1.00 d . . . O(2) O 0.0128(5) -0.0019(5) 0.2289(4) 0.060(2) Uani 1.00 d . . . O(3) O 0.2570(4) 0.1618(4) 0.1399(3) 0.045(2) Uani 1.00 d . . . O(4) O 0.3445(4) -0.1297(4) 0.2309(4) 0.053(2) Uani 1.00 d . . . O(5) O 0.7167(8) -0.1131(7) 0.4801(7) 0.131(5) Uani 1.00 d . . . O(6) O 0.7728(7) -0.0755(9) 0.3947(8) 0.149(6) Uani 1.00 d . . . O(7) O 0.5484(7) 0.1867(7) 0.4866(5) 0.117(4) Uani 1.00 d . . . O(8) O 1.015(2) 0.231(1) 0.5571(10) 0.32(1) Uani 1.00 d . . . O(9) O 0.977(1) 0.101(2) 0.487(1) 0.37(2) Uani 1.00 d . . . N(1) N 0.7119(9) -0.0786(8) 0.4218(8) 0.094(5) Uani 1.00 d . . . C(1) C 0.1188(7) 0.3003(6) 0.1747(6) 0.049(3) Uani 1.00 d . . . C(2) C 0.0625(7) 0.2470(6) 0.2021(6) 0.049(3) Uani 1.00 d . . . C(3) C 0.1051(7) 0.2347(7) 0.2781(6) 0.051(4) Uani 1.00 d . . . C(4) C 0.1859(8) 0.2873(7) 0.2991(7) 0.056(4) Uani 1.00 d . . . C(5) C 0.1978(7) 0.3257(7) 0.2358(6) 0.054(3) Uani 1.00 d . . . C(6) C 0.1063(8) 0.3280(7) 0.1000(6) 0.069(4) Uani 1.00 d . . . C(7) C -0.0304(7) 0.2130(8) 0.1610(6) 0.068(4) Uani 1.00 d . . . C(8) C 0.0600(9) 0.1902(9) 0.3265(7) 0.080(5) Uani 1.00 d . . . C(9) C 0.2454(9) 0.3024(8) 0.3719(7) 0.086(5) Uani 1.00 d . . . C(10) C 0.2732(8) 0.3879(7) 0.2291(8) 0.089(5) Uani 1.00 d . . . C(11) C 0.0943(6) -0.0286(6) 0.1459(5) 0.042(3) Uani 1.00 d . . . C(12) C 0.0963(7) -0.0618(6) 0.0794(6) 0.049(3) Uani 1.00 d . . . C(13) C 0.0206(8) -0.1079(8) 0.0353(6) 0.069(4) Uani 1.00 d . . . C(14) C -0.0549(8) -0.1184(8) 0.0588(8) 0.074(4) Uani 1.00 d . . . C(15) C -0.0614(7) -0.0838(8) 0.1214(8) 0.066(4) Uani 1.00 d . . . C(16) C 0.0125(7) -0.0389(7) 0.1655(6) 0.050(3) Uani 1.00 d . . . C(17) C 0.1847(8) -0.0930(9) -0.0031(6) 0.075(4) Uani 1.00 d . . . C(18) C -0.0337(9) -0.0483(8) 0.2702(8) 0.083(5) Uani 1.00 d . . . C(19) C 0.1978(7) -0.0491(7) 0.2899(5) 0.045(3) Uani 1.00 d . . . C(20) C 0.1827(7) -0.1425(7) 0.2798(5) 0.048(3) Uani 1.00 d . . . C(21) C 0.1865(9) -0.1982(7) 0.3366(7) 0.073(4) Uani 1.00 d . . . C(22) C 0.206(1) -0.1682(10) 0.4036(7) 0.094(5) Uani 1.00 d . . . C(23) C 0.221(1) -0.075(1) 0.4158(7) 0.089(6) Uani 1.00 d . . . C(24) C 0.2156(8) -0.0167(7) 0.3583(6) 0.059(4) Uani 1.00 d . . . C(25) C 0.3057(6) 0.0192(6) 0.1940(5) 0.038(3) Uani 1.00 d . . . C(26) C 0.3001(6) 0.0901(6) 0.1371(5) 0.040(3) Uani 1.00 d . . . C(27) C 0.3455(7) 0.0759(7) 0.0844(6) 0.054(4) Uani 1.00 d . . . C(28) C 0.3871(7) -0.0043(8) 0.0823(6) 0.060(4) Uani 1.00 d . . . C(29) C 0.3860(7) -0.0786(7) 0.1281(7) 0.058(4) Uani 1.00 d . . . C(30) C 0.3455(6) -0.0690(6) 0.1786(5) 0.038(3) Uani 1.00 d . . . C(31) C 0.3910(8) -0.2137(8) 0.2310(7) 0.082(5) Uani 1.00 d . . . C(32) C 0.3217(6) 0.1328(6) 0.2878(5) 0.047(3) Uani 1.00 d . . . C(33) C 0.3626(6) 0.0631(6) 0.2662(5) 0.039(3) Uani 1.00 d . . . C(34) C 0.4537(7) 0.0272(6) 0.3057(6) 0.043(3) Uani 1.00 d . . . C(35) C 0.5232(7) 0.0177(7) 0.2729(6) 0.052(3) Uani 1.00 d . . . C(36) C 0.6075(7) -0.0150(8) 0.3116(6) 0.061(4) Uani 1.00 d . . . C(37) C 0.6214(8) -0.0397(7) 0.3785(8) 0.070(4) Uani 1.00 d . . . C(38) C 0.552(1) -0.0340(10) 0.4149(7) 0.090(5) Uani 1.00 d . . . C(39) C 0.4690(8) 0.0019(9) 0.3752(7) 0.070(4) Uani 1.00 d . . . H(1) H 0.1531 0.3656 0.0928 0.0802 Uiso 1.00 calc . . . H(2) H 0.1026 0.2753 0.0680 0.0802 Uiso 1.00 calc . . . H(3) H 0.0481 0.3599 0.0783 0.0802 Uiso 1.00 calc . . . H(4) H -0.0707 0.2631 0.1389 0.0845 Uiso 1.00 calc . . . H(5) H -0.0252 0.1771 0.1195 0.0845 Uiso 1.00 calc . . . H(6) H -0.0584 0.1784 0.1875 0.0845 Uiso 1.00 calc . . . H(7) H 0.0458 0.2328 0.3581 0.0935 Uiso 1.00 calc . . . H(8) H 0.0070 0.1600 0.3002 0.0935 Uiso 1.00 calc . . . H(9) H 0.1020 0.1466 0.3554 0.0935 Uiso 1.00 calc . . . H(10) H 0.2304 0.2724 0.4068 0.0942 Uiso 1.00 calc . . . H(11) H 0.3082 0.2844 0.3713 0.0942 Uiso 1.00 calc . . . H(12) H 0.2505 0.3669 0.3808 0.0942 Uiso 1.00 calc . . . H(13) H 0.3191 0.3961 0.2739 0.1082 Uiso 1.00 calc . . . H(14) H 0.3041 0.3631 0.1959 0.1082 Uiso 1.00 calc . . . H(15) H 0.2510 0.4463 0.2110 0.1082 Uiso 1.00 calc . . . H(16) H 0.0253 -0.1337 -0.0111 0.0793 Uiso 1.00 calc . . . H(17) H -0.1107 -0.1439 0.0259 0.0940 Uiso 1.00 calc . . . H(18) H -0.1164 -0.0922 0.1367 0.0743 Uiso 1.00 calc . . . H(19) H 0.1782 -0.1598 0.0024 0.0924 Uiso 1.00 calc . . . H(20) H 0.1350 -0.0777 -0.0446 0.0924 Uiso 1.00 calc . . . H(21) H 0.2400 -0.0831 -0.0114 0.0924 Uiso 1.00 calc . . . H(22) H -0.0273 -0.0179 0.3148 0.1015 Uiso 1.00 calc . . . H(23) H -0.0960 -0.0546 0.2455 0.1015 Uiso 1.00 calc . . . H(24) H -0.0075 -0.1080 0.2817 0.1015 Uiso 1.00 calc . . . H(25) H 0.1682 -0.1660 0.2326 0.0558 Uiso 1.00 calc . . . H(26) H 0.1783 -0.2620 0.3288 0.0864 Uiso 1.00 calc . . . H(27) H 0.2085 -0.2189 0.4466 0.1284 Uiso 1.00 calc . . . H(28) H 0.2391 -0.0508 0.4647 0.1036 Uiso 1.00 calc . . . H(29) H 0.2249 0.0469 0.3664 0.0629 Uiso 1.00 calc . . . H(30) H 0.3467 0.1251 0.0506 0.0659 Uiso 1.00 calc . . . H(31) H 0.4151 -0.0132 0.0438 0.0729 Uiso 1.00 calc . . . H(32) H 0.4172 -0.1347 0.1262 0.0680 Uiso 1.00 calc . . . H(33) H 0.3831 -0.2517 0.2700 0.0867 Uiso 1.00 calc . . . H(34) H 0.3618 -0.2468 0.1873 0.0867 Uiso 1.00 calc . . . H(35) H 0.4520 -0.2064 0.2360 0.0867 Uiso 1.00 calc . . . H(36) H 0.3499 0.1609 0.3336 0.0537 Uiso 1.00 calc . . . H(37) H 0.5119 0.0315 0.2220 0.0623 Uiso 1.00 calc . . . H(38) H 0.6559 -0.0238 0.2883 0.0700 Uiso 1.00 calc . . . H(39) H 0.5656 -0.0545 0.4644 0.1082 Uiso 1.00 calc . . . H(40) H 0.4219 0.0111 0.3999 0.0848 Uiso 1.00 calc . . . H(41) H 0.5697 0.1663 0.4762 0.0733 Uiso 1.00 calc . . . H(42) H 0.4992 0.2341 0.5018 0.0733 Uiso 1.00 calc . . . H(43) H 0.9835 0.2279 0.5852 0.0733 Uiso 1.00 calc . . . H(44) H 1.0378 0.1587 0.5631 0.0733 Uiso 1.00 calc . . . H(45) H 1.0146 0.0633 0.4676 0.0733 Uiso 1.00 calc . . . H(46) H 0.9681 0.1125 0.4546 0.0733 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh 0.0362(4) 0.0268(4) 0.0581(5) 0.0008(4) 0.0142(3) -0.0038(5) P(1) 0.034(1) 0.027(1) 0.055(2) -0.001(1) 0.012(1) -0.003(1) P(2) 0.046(2) 0.059(2) 0.082(3) 0.003(2) 0.019(2) 0.002(2) F(1) 0.089(6) 0.146(9) 0.23(1) 0.036(6) 0.020(7) -0.103(8) F(2) 0.083(6) 0.178(9) 0.130(7) -0.028(6) 0.050(6) 0.023(7) F(3) 0.079(5) 0.097(6) 0.105(6) 0.015(5) -0.005(5) -0.010(5) F(4) 0.102(6) 0.091(6) 0.166(8) -0.002(5) 0.049(6) 0.048(6) F(5) 0.078(5) 0.177(9) 0.084(6) -0.013(6) 0.002(5) 0.007(5) F(6) 0.080(5) 0.077(5) 0.133(7) 0.022(4) 0.030(5) 0.005(5) O(1) 0.057(5) 0.064(5) 0.055(5) -0.005(4) 0.010(4) -0.007(4) O(2) 0.048(4) 0.048(4) 0.092(6) -0.001(4) 0.034(4) 0.004(4) O(3) 0.049(4) 0.034(4) 0.057(4) 0.002(3) 0.022(3) 0.001(3) O(4) 0.046(4) 0.031(4) 0.081(6) 0.009(3) 0.016(4) 0.000(4) O(5) 0.112(9) 0.091(8) 0.14(1) 0.026(7) -0.045(9) 0.002(8) O(6) 0.056(7) 0.17(1) 0.20(1) 0.050(8) 0.004(8) -0.006(10) O(7) 0.163(10) 0.107(8) 0.081(7) -0.061(8) 0.035(7) 0.031(6) O(8) 0.42(3) 0.16(2) 0.28(2) 0.12(2) -0.05(2) -0.01(2) O(9) 0.23(2) 0.55(4) 0.44(3) 0.22(2) 0.26(2) 0.37(3) N(1) 0.075(9) 0.064(8) 0.10(1) 0.018(7) -0.042(9) -0.024(7) C(1) 0.048(6) 0.031(6) 0.068(8) 0.015(5) 0.017(6) -0.003(5) C(2) 0.043(6) 0.032(5) 0.075(8) 0.010(5) 0.021(6) -0.008(5) C(3) 0.054(7) 0.044(7) 0.063(8) 0.009(5) 0.031(6) -0.013(6) C(4) 0.060(7) 0.035(6) 0.072(8) 0.013(5) 0.020(7) -0.017(6) C(5) 0.050(6) 0.026(5) 0.084(8) 0.011(6) 0.019(6) -0.003(6) C(6) 0.071(8) 0.041(6) 0.096(10) 0.006(7) 0.024(7) 0.014(7) C(7) 0.044(7) 0.059(7) 0.096(10) 0.001(6) 0.011(7) -0.009(7) C(8) 0.096(10) 0.074(9) 0.094(10) 0.008(8) 0.063(8) -0.002(8) C(9) 0.093(10) 0.065(9) 0.10(1) 0.019(8) 0.023(9) -0.032(7) C(10) 0.047(7) 0.039(7) 0.18(1) -0.003(6) 0.033(8) -0.001(8) C(11) 0.033(5) 0.027(5) 0.057(7) -0.004(4) -0.005(5) 0.008(5) C(12) 0.043(6) 0.034(6) 0.063(8) 0.001(5) 0.003(6) 0.000(5) C(13) 0.060(8) 0.060(8) 0.070(9) -0.008(7) -0.009(7) -0.007(6) C(14) 0.049(8) 0.064(9) 0.09(1) -0.014(7) -0.012(8) -0.002(7) C(15) 0.036(6) 0.054(7) 0.10(1) -0.014(6) 0.009(7) 0.007(7) C(16) 0.038(6) 0.038(6) 0.073(8) 0.004(5) 0.014(6) 0.009(6) C(17) 0.072(9) 0.094(10) 0.060(8) -0.009(8) 0.018(7) -0.014(7) C(18) 0.079(9) 0.062(8) 0.13(1) -0.010(7) 0.058(9) 0.010(8) C(19) 0.042(6) 0.041(6) 0.050(7) -0.002(5) 0.011(5) -0.002(5) C(20) 0.059(7) 0.037(5) 0.049(7) 0.000(5) 0.018(6) 0.005(5) C(21) 0.096(10) 0.049(8) 0.077(9) -0.010(7) 0.031(8) 0.018(7) C(22) 0.14(1) 0.069(9) 0.072(10) -0.017(10) 0.031(9) 0.016(8) C(23) 0.12(1) 0.10(1) 0.051(9) -0.02(1) 0.037(9) -0.010(8) C(24) 0.069(8) 0.043(7) 0.068(8) -0.005(6) 0.027(7) -0.001(6) C(25) 0.033(5) 0.028(5) 0.055(6) 0.004(4) 0.015(5) -0.005(5) C(26) 0.032(5) 0.038(6) 0.052(7) -0.006(5) 0.014(5) -0.003(5) C(27) 0.053(7) 0.053(7) 0.062(8) -0.004(6) 0.025(6) -0.009(6) C(28) 0.060(7) 0.067(8) 0.056(8) -0.001(7) 0.024(6) -0.009(6) C(29) 0.041(6) 0.051(7) 0.083(9) 0.006(5) 0.021(6) -0.021(6) C(30) 0.026(5) 0.031(5) 0.051(7) 0.003(4) 0.001(5) -0.005(5) C(31) 0.063(8) 0.041(7) 0.14(1) 0.013(6) 0.034(9) 0.008(7) C(32) 0.036(6) 0.035(5) 0.066(8) -0.001(5) 0.006(6) -0.002(5) C(33) 0.037(5) 0.035(5) 0.043(6) -0.004(5) 0.008(5) -0.004(5) C(34) 0.037(6) 0.033(5) 0.052(7) 0.002(5) 0.002(5) -0.005(5) C(35) 0.043(6) 0.054(7) 0.059(7) 0.004(6) 0.012(6) 0.009(6) C(36) 0.045(7) 0.073(8) 0.058(8) 0.009(6) 0.003(6) 0.008(7) C(37) 0.037(7) 0.040(6) 0.11(1) 0.007(6) -0.009(8) -0.014(7) C(38) 0.09(1) 0.10(1) 0.053(8) 0.026(9) -0.028(8) -0.005(8) C(39) 0.046(7) 0.086(9) 0.077(9) 0.007(7) 0.014(7) -0.009(7) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh P(1) 2.305(2) . . yes Rh O(3) 2.108(6) . . yes Rh C(1) 2.258(9) . . yes Rh C(2) 2.267(10) . . yes Rh C(3) 2.175(10) . . yes Rh C(4) 2.212(10) . . yes Rh C(5) 2.195(10) . . yes Rh C(32) 2.017(9) . . yes P(1) C(11) 1.822(9) . . yes P(1) C(19) 1.81(1) . . yes P(1) C(25) 1.946(9) . . yes P(2) F(1) 1.539(8) . . yes P(2) F(2) 1.576(8) . . yes P(2) F(3) 1.583(8) . . yes P(2) F(4) 1.570(8) . . yes P(2) F(5) 1.563(8) . . yes P(2) F(6) 1.588(7) . . yes O(1) C(12) 1.36(1) . . yes O(1) C(17) 1.47(1) . . yes O(2) C(16) 1.35(1) . . yes O(2) C(18) 1.40(1) . . yes O(3) C(26) 1.26(1) . . yes O(4) C(30) 1.36(1) . . yes O(4) C(31) 1.43(1) . . yes O(5) N(1) 1.23(2) . . yes O(6) N(1) 1.20(2) . . yes N(1) C(37) 1.51(1) . . yes C(1) C(2) 1.38(1) . . yes C(1) C(5) 1.48(1) . . yes C(1) C(6) 1.47(1) . . yes C(2) C(3) 1.45(1) . . yes C(2) C(7) 1.50(1) . . yes C(3) C(4) 1.42(1) . . yes C(3) C(8) 1.48(1) . . yes C(4) C(5) 1.42(1) . . yes C(4) C(9) 1.47(2) . . yes C(5) C(10) 1.51(1) . . yes C(11) C(12) 1.40(1) . . yes C(11) C(16) 1.42(1) . . yes C(12) C(13) 1.40(1) . . yes C(13) C(14) 1.37(2) . . yes C(14) C(15) 1.35(2) . . yes C(15) C(16) 1.38(1) . . yes C(19) C(20) 1.41(1) . . yes C(19) C(24) 1.37(1) . . yes C(20) C(21) 1.37(1) . . yes C(21) C(22) 1.33(2) . . yes C(22) C(23) 1.41(2) . . yes C(23) C(24) 1.40(2) . . yes C(25) C(26) 1.51(1) . . yes C(25) C(30) 1.51(1) . . yes C(25) C(33) 1.57(1) . . yes C(26) C(27) 1.41(1) . . yes C(27) C(28) 1.35(1) . . yes C(28) C(29) 1.42(1) . . yes C(29) C(30) 1.31(1) . . yes C(32) C(33) 1.34(1) . . yes C(33) C(34) 1.48(1) . . yes C(34) C(35) 1.40(1) . . yes C(34) C(39) 1.36(1) . . yes C(35) C(36) 1.38(1) . . yes C(36) C(37) 1.31(2) . . yes C(37) C(38) 1.43(2) . . yes C(38) C(39) 1.39(2) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Rh O(3) 81.1(2) . . 0_555 yes P(1) Rh C(1) 137.1(3) . . 0_555 yes P(1) Rh C(2) 112.4(3) . . 0_555 yes P(1) Rh C(3) 112.5(3) . . 0_555 yes P(1) Rh C(4) 140.4(3) . . 0_555 yes P(1) Rh C(5) 174.4(3) . . 0_555 yes P(1) Rh C(32) 76.2(3) . . 0_555 yes O(3) Rh C(1) 92.6(3) . . 0_555 yes O(3) Rh C(2) 117.5(3) . . 0_555 yes O(3) Rh C(3) 154.4(3) . . 0_555 yes O(3) Rh C(4) 137.7(4) . . 0_555 yes O(3) Rh C(5) 102.1(3) . . 0_555 yes O(3) Rh C(32) 85.5(3) . . 0_555 yes C(1) Rh C(2) 35.6(3) . . 0_555 yes C(1) Rh C(3) 62.5(4) . . 0_555 yes C(1) Rh C(4) 63.5(4) . . 0_555 yes C(1) Rh C(5) 38.8(4) . . 0_555 yes C(1) Rh C(32) 145.9(4) . . 0_555 yes C(2) Rh C(3) 37.9(4) . . 0_555 yes C(2) Rh C(4) 62.7(4) . . 0_555 yes C(2) Rh C(5) 62.0(4) . . 0_555 yes C(2) Rh C(32) 155.9(4) . . 0_555 yes C(3) Rh C(4) 37.7(4) . . 0_555 yes C(3) Rh C(5) 62.8(4) . . 0_555 yes C(3) Rh C(32) 118.1(4) . . 0_555 yes C(4) Rh C(5) 37.5(4) . . 0_555 yes C(4) Rh C(32) 95.9(4) . . 0_555 yes C(5) Rh C(32) 108.5(4) . . 0_555 yes Rh P(1) C(11) 121.4(3) . . 0_555 yes Rh P(1) C(19) 121.8(3) . . 0_555 yes Rh P(1) C(25) 90.1(3) . . 0_555 yes C(11) P(1) C(19) 101.6(4) . . 0_555 yes C(11) P(1) C(25) 114.8(5) . . 0_555 yes C(19) P(1) C(25) 106.3(4) . . 0_555 yes F(1) P(2) F(2) 91.7(6) . . 0_555 yes F(1) P(2) F(3) 90.5(5) . . 0_555 yes F(1) P(2) F(4) 92.3(6) . . 0_555 yes F(1) P(2) F(5) 91.4(5) . . 0_555 yes F(1) P(2) F(6) 178.7(6) . . 0_555 yes F(2) P(2) F(3) 88.0(5) . . 0_555 yes F(2) P(2) F(4) 175.9(5) . . 0_555 yes F(2) P(2) F(5) 90.5(5) . . 0_555 yes F(2) P(2) F(6) 88.8(5) . . 0_555 yes F(3) P(2) F(4) 91.2(5) . . 0_555 yes F(3) P(2) F(5) 177.6(5) . . 0_555 yes F(3) P(2) F(6) 88.4(4) . . 0_555 yes F(4) P(2) F(5) 90.1(5) . . 0_555 yes F(4) P(2) F(6) 87.1(4) . . 0_555 yes F(5) P(2) F(6) 89.8(5) . . 0_555 yes C(12) O(1) C(17) 118.6(9) . . 0_555 yes C(16) O(2) C(18) 117.3(9) . . 0_555 yes Rh O(3) C(26) 118.2(6) . . 0_555 yes C(30) O(4) C(31) 117.5(8) . . 0_555 yes O(5) N(1) O(6) 125(1) . . 0_555 yes O(5) N(1) C(37) 118(1) . . 0_555 yes O(6) N(1) C(37) 116(1) . . 0_555 yes Rh C(1) C(2) 72.5(6) . . 0_555 yes Rh C(1) C(5) 68.3(5) . . 0_555 yes Rh C(1) C(6) 123.8(7) . . 0_555 yes C(2) C(1) C(5) 106.7(10) . . 0_555 yes C(2) C(1) C(6) 128(1) . . 0_555 yes C(5) C(1) C(6) 124.6(10) . . 0_555 yes Rh C(2) C(1) 71.8(6) . . 0_555 yes Rh C(2) C(3) 67.6(5) . . 0_555 yes Rh C(2) C(7) 129.7(7) . . 0_555 yes C(1) C(2) C(3) 108.7(9) . . 0_555 yes C(1) C(2) C(7) 125(1) . . 0_555 yes C(3) C(2) C(7) 125(1) . . 0_555 yes Rh C(3) C(2) 74.5(6) . . 0_555 yes Rh C(3) C(4) 72.6(6) . . 0_555 yes Rh C(3) C(8) 129.0(8) . . 0_555 yes C(2) C(3) C(4) 108.9(10) . . 0_555 yes C(2) C(3) C(8) 123(1) . . 0_555 yes C(4) C(3) C(8) 126(1) . . 0_555 yes Rh C(4) C(3) 69.7(6) . . 0_555 yes Rh C(4) C(5) 70.6(6) . . 0_555 yes Rh C(4) C(9) 126.0(7) . . 0_555 yes C(3) C(4) C(5) 106(1) . . 0_555 yes C(3) C(4) C(9) 127(1) . . 0_555 yes C(5) C(4) C(9) 125(1) . . 0_555 yes Rh C(5) C(1) 72.9(5) . . 0_555 yes Rh C(5) C(4) 71.9(6) . . 0_555 yes Rh C(5) C(10) 124.4(7) . . 0_555 yes C(1) C(5) C(4) 108.6(10) . . 0_555 yes C(1) C(5) C(10) 123(1) . . 0_555 yes C(4) C(5) C(10) 127(1) . . 0_555 yes P(1) C(11) C(12) 127.0(8) . . 0_555 yes P(1) C(11) C(16) 114.9(8) . . 0_555 yes C(12) C(11) C(16) 118.0(9) . . 0_555 yes O(1) C(12) C(11) 116.6(9) . . 0_555 yes O(1) C(12) C(13) 122(1) . . 0_555 yes C(11) C(12) C(13) 120(1) . . 0_555 yes C(12) C(13) C(14) 118(1) . . 0_555 yes C(13) C(14) C(15) 123(1) . . 0_555 yes C(14) C(15) C(16) 118(1) . . 0_555 yes O(2) C(16) C(11) 115.6(9) . . 0_555 yes O(2) C(16) C(15) 123(1) . . 0_555 yes C(11) C(16) C(15) 120(1) . . 0_555 yes P(1) C(19) C(20) 120.2(8) . . 0_555 yes P(1) C(19) C(24) 122.5(8) . . 0_555 yes C(20) C(19) C(24) 117.3(10) . . 0_555 yes C(19) C(20) C(21) 120(1) . . 0_555 yes C(20) C(21) C(22) 122(1) . . 0_555 yes C(21) C(22) C(23) 118(1) . . 0_555 yes C(22) C(23) C(24) 120(1) . . 0_555 yes C(19) C(24) C(23) 120(1) . . 0_555 yes P(1) C(25) C(26) 105.2(6) . . 0_555 yes P(1) C(25) C(30) 121.3(6) . . 0_555 yes P(1) C(25) C(33) 96.5(6) . . 0_555 yes C(26) C(25) C(30) 113.3(8) . . 0_555 yes C(26) C(25) C(33) 105.7(7) . . 0_555 yes C(30) C(25) C(33) 112.8(7) . . 0_555 yes O(3) C(26) C(25) 118.2(8) . . 0_555 yes O(3) C(26) C(27) 122.1(9) . . 0_555 yes C(25) C(26) C(27) 119.7(9) . . 0_555 yes C(26) C(27) C(28) 119(1) . . 0_555 yes C(27) C(28) C(29) 124(1) . . 0_555 yes C(28) C(29) C(30) 118.7(10) . . 0_555 yes O(4) C(30) C(25) 109.3(8) . . 0_555 yes O(4) C(30) C(29) 126.8(9) . . 0_555 yes C(25) C(30) C(29) 123.3(9) . . 0_555 yes Rh C(32) C(33) 120.1(7) . . 0_555 yes C(25) C(33) C(32) 114.5(8) . . 0_555 yes C(25) C(33) C(34) 120.8(8) . . 0_555 yes C(32) C(33) C(34) 124.6(9) . . 0_555 yes C(33) C(34) C(35) 121.6(9) . . 0_555 yes C(33) C(34) C(39) 118.8(10) . . 0_555 yes C(35) C(34) C(39) 119.6(9) . . 0_555 yes C(34) C(35) C(36) 119.9(10) . . 0_555 yes C(35) C(36) C(37) 119(1) . . 0_555 yes N(1) C(37) C(36) 121(1) . . 0_555 yes N(1) C(37) C(38) 115(1) . . 0_555 yes C(36) C(37) C(38) 123(1) . . 0_555 yes C(37) C(38) C(39) 115(1) . . 0_555 yes C(34) C(39) C(38) 121(1) . . 0_555 yes #------------------------------------------------------------------------------ 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 Rh P(1) C(11) C(12) 99.0(9) 0_555 21_1 5_555 55_5 yes Rh P(1) C(11) C(16) -83.5(7) 0_555 21_1 5_555 55_5 yes Rh P(1) C(19) C(20) 174.9(7) 0_555 21_1 5_555 55_5 yes Rh P(1) C(19) C(24) -2(1) 0_555 21_1 5_555 55_5 yes Rh P(1) C(25) C(26) -49.2(6) 0_555 21_1 5_555 55_5 yes Rh P(1) C(25) C(30) -179.3(7) 0_555 21_1 5_555 55_5 yes Rh P(1) C(25) C(33) 59.0(5) 0_555 21_1 5_555 55_5 yes Rh O(3) C(26) C(25) 2(1) 0_555 21_1 5_555 55_5 yes Rh O(3) C(26) C(27) -175.6(7) 0_555 21_1 5_555 55_5 yes Rh C(1) C(2) C(3) 57.6(7) 0_555 21_1 5_555 55_5 yes Rh C(1) C(2) C(7) -126.3(10) 0_555 21_1 5_555 55_5 yes Rh C(1) C(5) C(4) -63.5(7) 0_555 21_1 5_555 55_5 yes Rh C(1) C(5) C(10) 120.4(10) 0_555 21_1 5_555 55_5 yes Rh C(2) C(1) C(5) -60.0(6) 0_555 21_1 5_555 55_5 yes Rh C(2) C(1) C(6) 119(1) 0_555 21_1 5_555 55_5 yes Rh C(2) C(3) C(4) 65.0(7) 0_555 21_1 5_555 55_5 yes Rh C(2) C(3) C(8) -126(1) 0_555 21_1 5_555 55_5 yes Rh C(3) C(2) C(1) -60.2(7) 0_555 21_1 5_555 55_5 yes Rh C(3) C(2) C(7) 123.7(9) 0_555 21_1 5_555 55_5 yes Rh C(3) C(4) C(5) 61.2(7) 0_555 21_1 5_555 55_5 yes Rh C(3) C(4) C(9) -120(1) 0_555 21_1 5_555 55_5 yes Rh C(4) C(3) C(2) -66.2(7) 0_555 21_1 5_555 55_5 yes Rh C(4) C(3) C(8) 126(1) 0_555 21_1 5_555 55_5 yes Rh C(4) C(5) C(1) 64.1(6) 0_555 21_1 5_555 55_5 yes Rh C(4) C(5) C(10) -119(1) 0_555 21_1 5_555 55_5 yes Rh C(5) C(1) C(2) 62.8(6) 0_555 21_1 5_555 55_5 yes Rh C(5) C(1) C(6) -117.0(9) 0_555 21_1 5_555 55_5 yes Rh C(5) C(4) C(3) -60.6(7) 0_555 21_1 5_555 55_5 yes Rh C(5) C(4) C(9) 120(1) 0_555 21_1 5_555 55_5 yes Rh C(32) C(33) C(25) -3(1) 0_555 21_1 5_555 55_5 yes Rh C(32) C(33) C(34) 176.7(7) 0_555 21_1 5_555 55_5 yes P(1) Rh O(3) C(26) -31.8(6) 0_555 21_1 5_555 55_5 yes P(1) Rh C(1) C(2) 57.4(8) 0_555 21_1 5_555 55_5 yes P(1) Rh C(1) C(5) 174.2(5) 0_555 21_1 5_555 55_5 yes P(1) Rh C(1) C(6) -67(1) 0_555 21_1 5_555 55_5 yes P(1) Rh C(2) C(1) -141.7(6) 0_555 21_1 5_555 55_5 yes P(1) Rh C(2) C(3) 98.3(6) 0_555 21_1 5_555 55_5 yes P(1) Rh C(2) C(7) -20(1) 0_555 21_1 5_555 55_5 yes P(1) Rh C(3) C(2) -98.1(6) 0_555 21_1 5_555 55_5 yes P(1) Rh C(3) C(4) 145.9(6) 0_555 21_1 5_555 55_5 yes P(1) Rh C(3) C(8) 23(1) 0_555 21_1 5_555 55_5 yes P(1) Rh C(4) C(3) -54.4(8) 0_555 21_1 5_555 55_5 yes P(1) Rh C(4) C(5) -171.7(5) 0_555 21_1 5_555 55_5 yes P(1) Rh C(4) C(9) 67(1) 0_555 21_1 5_555 55_5 yes P(1) Rh C(5) C(1) -45(3) 0_555 21_1 5_555 55_5 yes P(1) Rh C(5) C(4) 71(3) 0_555 21_1 5_555 55_5 yes P(1) Rh C(5) C(10) -164(2) 0_555 21_1 5_555 55_5 yes P(1) Rh C(32) C(33) 39.5(8) 0_555 21_1 5_555 55_5 yes P(1) C(11) C(12) O(1) -4(1) 0_555 21_1 5_555 55_5 yes P(1) C(11) C(12) C(13) 174.2(8) 0_555 21_1 5_555 55_5 yes P(1) C(11) C(16) O(2) 5(1) 0_555 21_1 5_555 55_5 yes P(1) C(11) C(16) C(15) -175.0(8) 0_555 21_1 5_555 55_5 yes P(1) C(19) C(20) C(21) -177.6(9) 0_555 21_1 5_555 55_5 yes P(1) C(19) C(24) C(23) 178(1) 0_555 21_1 5_555 55_5 yes P(1) C(25) C(26) O(3) 36.1(10) 0_555 21_1 5_555 55_5 yes P(1) C(25) C(26) C(27) -146.1(8) 0_555 21_1 5_555 55_5 yes P(1) C(25) C(30) O(4) -51.1(10) 0_555 21_1 5_555 55_5 yes P(1) C(25) C(30) C(29) 137.9(9) 0_555 21_1 5_555 55_5 yes P(1) C(25) C(33) C(32) -41.3(9) 0_555 21_1 5_555 55_5 yes P(1) C(25) C(33) C(34) 138.1(8) 0_555 21_1 5_555 55_5 yes O(1) C(12) C(11) C(16) 178.1(8) 0_555 21_1 5_555 55_5 yes O(1) C(12) C(13) C(14) 179(1) 0_555 21_1 5_555 55_5 yes O(2) C(16) C(11) C(12) -177.0(9) 0_555 21_1 5_555 55_5 yes O(2) C(16) C(15) C(14) 179(1) 0_555 21_1 5_555 55_5 yes O(3) Rh P(1) C(11) -81.3(5) 0_555 21_1 5_555 55_5 yes O(3) Rh P(1) C(19) 147.6(4) 0_555 21_1 5_555 55_5 yes O(3) Rh P(1) C(25) 38.3(3) 0_555 21_1 5_555 55_5 yes O(3) Rh C(1) C(2) 137.0(6) 0_555 21_1 5_555 55_5 yes O(3) Rh C(1) C(5) -106.2(6) 0_555 21_1 5_555 55_5 yes O(3) Rh C(1) C(6) 11.8(9) 0_555 21_1 5_555 55_5 yes O(3) Rh C(2) C(1) -50.2(7) 0_555 21_1 5_555 55_5 yes O(3) Rh C(2) C(3) -170.2(5) 0_555 21_1 5_555 55_5 yes O(3) Rh C(2) C(7) 71(1) 0_555 21_1 5_555 55_5 yes O(3) Rh C(3) C(2) 20(1) 0_555 21_1 5_555 55_5 yes O(3) Rh C(3) C(4) -95.7(10) 0_555 21_1 5_555 55_5 yes O(3) Rh C(3) C(8) 141.6(9) 0_555 21_1 5_555 55_5 yes O(3) Rh C(4) C(3) 140.3(6) 0_555 21_1 5_555 55_5 yes O(3) Rh C(4) C(5) 23.1(9) 0_555 21_1 5_555 55_5 yes O(3) Rh C(4) C(9) -97(1) 0_555 21_1 5_555 55_5 yes O(3) Rh C(5) C(1) 78.8(6) 0_555 21_1 5_555 55_5 yes O(3) Rh C(5) C(4) -164.3(6) 0_555 21_1 5_555 55_5 yes O(3) Rh C(5) C(10) -40(1) 0_555 21_1 5_555 55_5 yes O(3) Rh C(32) C(33) -42.3(8) 0_555 21_1 5_555 55_5 yes O(3) C(26) C(25) C(30) 170.7(8) 0_555 21_1 5_555 55_5 yes O(3) C(26) C(25) C(33) -65.3(10) 0_555 21_1 5_555 55_5 yes O(3) C(26) C(27) C(28) -177.0(9) 0_555 21_1 5_555 55_5 yes O(4) C(30) C(25) C(26) -177.6(7) 0_555 21_1 5_555 55_5 yes O(4) C(30) C(25) C(33) 62.4(9) 0_555 21_1 5_555 55_5 yes O(4) C(30) C(29) C(28) -173.9(9) 0_555 21_1 5_555 55_5 yes O(5) N(1) C(37) C(36) -169(1) 0_555 21_1 5_555 55_5 yes O(5) N(1) C(37) C(38) 9(1) 0_555 21_1 5_555 55_5 yes O(6) N(1) C(37) C(36) 8(1) 0_555 21_1 5_555 55_5 yes O(6) N(1) C(37) C(38) -172(1) 0_555 21_1 5_555 55_5 yes N(1) C(37) C(36) C(35) 177(1) 0_555 21_1 5_555 55_5 yes N(1) C(37) C(38) C(39) 179(1) 0_555 21_1 5_555 55_5 yes C(1) Rh P(1) C(11) 2.9(6) 0_555 21_1 5_555 55_5 yes C(1) Rh P(1) C(19) -128.2(6) 0_555 21_1 5_555 55_5 yes C(1) Rh P(1) C(25) 122.4(5) 0_555 21_1 5_555 55_5 yes C(1) Rh O(3) C(26) -169.1(7) 0_555 21_1 5_555 55_5 yes C(1) Rh C(2) C(3) -120.1(9) 0_555 21_1 5_555 55_5 yes C(1) Rh C(2) C(7) 121(1) 0_555 21_1 5_555 55_5 yes C(1) Rh C(3) C(2) 34.6(6) 0_555 21_1 5_555 55_5 yes C(1) Rh C(3) C(4) -81.4(7) 0_555 21_1 5_555 55_5 yes C(1) Rh C(3) C(8) 155(1) 0_555 21_1 5_555 55_5 yes C(1) Rh C(4) C(3) 78.6(7) 0_555 21_1 5_555 55_5 yes C(1) Rh C(4) C(5) -38.7(6) 0_555 21_1 5_555 55_5 yes C(1) Rh C(4) C(9) -159(1) 0_555 21_1 5_555 55_5 yes C(1) Rh C(5) C(4) 116.8(9) 0_555 21_1 5_555 55_5 yes C(1) Rh C(5) C(10) -119(1) 0_555 21_1 5_555 55_5 yes C(1) Rh C(32) C(33) -130.3(8) 0_555 21_1 5_555 55_5 yes C(1) C(2) Rh C(3) 120.1(9) 0_555 21_1 5_555 55_5 yes C(1) C(2) Rh C(4) 81.9(7) 0_555 21_1 5_555 55_5 yes C(1) C(2) Rh C(5) 39.3(6) 0_555 21_1 5_555 55_5 yes C(1) C(2) Rh C(32) 111(1) 0_555 21_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 4(1) 0_555 21_1 5_555 55_5 yes C(1) C(2) C(3) C(8) 172.9(9) 0_555 21_1 5_555 55_5 yes C(1) C(5) Rh C(2) -36.1(6) 0_555 21_1 5_555 55_5 yes C(1) C(5) Rh C(3) -79.1(6) 0_555 21_1 5_555 55_5 yes C(1) C(5) Rh C(4) -116.8(9) 0_555 21_1 5_555 55_5 yes C(1) C(5) Rh C(32) 168.1(6) 0_555 21_1 5_555 55_5 yes C(1) C(5) C(4) C(3) 3(1) 0_555 21_1 5_555 55_5 yes C(1) C(5) C(4) C(9) -174.9(9) 0_555 21_1 5_555 55_5 yes C(2) Rh P(1) C(11) 34.9(5) 0_555 21_1 5_555 55_5 yes C(2) Rh P(1) C(19) -96.2(5) 0_555 21_1 5_555 55_5 yes C(2) Rh P(1) C(25) 154.5(4) 0_555 21_1 5_555 55_5 yes C(2) Rh O(3) C(26) -142.5(7) 0_555 21_1 5_555 55_5 yes C(2) Rh C(1) C(5) 116.8(9) 0_555 21_1 5_555 55_5 yes C(2) Rh C(1) C(6) -125(1) 0_555 21_1 5_555 55_5 yes C(2) Rh C(3) C(4) -116.1(9) 0_555 21_1 5_555 55_5 yes C(2) Rh C(3) C(8) 121(1) 0_555 21_1 5_555 55_5 yes C(2) Rh C(4) C(3) 38.4(6) 0_555 21_1 5_555 55_5 yes C(2) Rh C(4) C(5) -78.8(7) 0_555 21_1 5_555 55_5 yes C(2) Rh C(4) C(9) 160(1) 0_555 21_1 5_555 55_5 yes C(2) Rh C(5) C(4) 80.7(7) 0_555 21_1 5_555 55_5 yes C(2) Rh C(5) C(10) -155(1) 0_555 21_1 5_555 55_5 yes C(2) Rh C(32) C(33) 154.0(8) 0_555 21_1 5_555 55_5 yes C(2) C(1) Rh C(3) -36.9(6) 0_555 21_1 5_555 55_5 yes C(2) C(1) Rh C(4) -79.4(7) 0_555 21_1 5_555 55_5 yes C(2) C(1) Rh C(5) -116.8(9) 0_555 21_1 5_555 55_5 yes C(2) C(1) Rh C(32) -137.2(8) 0_555 21_1 5_555 55_5 yes C(2) C(1) C(5) C(4) 0(1) 0_555 21_1 5_555 55_5 yes C(2) C(1) C(5) C(10) -176.8(9) 0_555 21_1 5_555 55_5 yes C(2) C(3) Rh C(4) 116.1(9) 0_555 21_1 5_555 55_5 yes C(2) C(3) Rh C(5) 78.6(6) 0_555 21_1 5_555 55_5 yes C(2) C(3) Rh C(32) 176.0(6) 0_555 21_1 5_555 55_5 yes C(2) C(3) C(4) C(5) -5(1) 0_555 21_1 5_555 55_5 yes C(2) C(3) C(4) C(9) 173.4(10) 0_555 21_1 5_555 55_5 yes C(3) Rh P(1) C(11) 76.1(5) 0_555 21_1 5_555 55_5 yes C(3) Rh P(1) C(19) -55.0(5) 0_555 21_1 5_555 55_5 yes C(3) Rh P(1) C(25) -164.3(4) 0_555 21_1 5_555 55_5 yes C(3) Rh O(3) C(26) -156.4(8) 0_555 21_1 5_555 55_5 yes C(3) Rh C(1) C(5) 79.9(7) 0_555 21_1 5_555 55_5 yes C(3) Rh C(1) C(6) -162(1) 0_555 21_1 5_555 55_5 yes C(3) Rh C(2) C(7) -118(1) 0_555 21_1 5_555 55_5 yes C(3) Rh C(4) C(5) -117.2(10) 0_555 21_1 5_555 55_5 yes C(3) Rh C(4) C(9) 122(1) 0_555 21_1 5_555 55_5 yes C(3) Rh C(5) C(4) 37.7(6) 0_555 21_1 5_555 55_5 yes C(3) Rh C(5) C(10) 161(1) 0_555 21_1 5_555 55_5 yes C(3) Rh C(32) C(33) 148.0(8) 0_555 21_1 5_555 55_5 yes C(3) C(2) Rh C(4) -38.2(6) 0_555 21_1 5_555 55_5 yes C(3) C(2) Rh C(5) -80.7(7) 0_555 21_1 5_555 55_5 yes C(3) C(2) Rh C(32) -8(1) 0_555 21_1 5_555 55_5 yes C(3) C(2) C(1) C(5) -2(1) 0_555 21_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 177.4(9) 0_555 21_1 5_555 55_5 yes C(3) C(4) Rh C(5) 117.2(10) 0_555 21_1 5_555 55_5 yes C(3) C(4) Rh C(32) -129.9(7) 0_555 21_1 5_555 55_5 yes C(3) C(4) C(5) C(10) 179.4(9) 0_555 21_1 5_555 55_5 yes C(4) Rh P(1) C(11) 108.7(6) 0_555 21_1 5_555 55_5 yes C(4) Rh P(1) C(19) -22.4(6) 0_555 21_1 5_555 55_5 yes C(4) Rh P(1) C(25) -131.7(5) 0_555 21_1 5_555 55_5 yes C(4) Rh O(3) C(26) 138.8(7) 0_555 21_1 5_555 55_5 yes C(4) Rh C(1) C(5) 37.4(6) 0_555 21_1 5_555 55_5 yes C(4) Rh C(1) C(6) 155(1) 0_555 21_1 5_555 55_5 yes C(4) Rh C(2) C(7) -156(1) 0_555 21_1 5_555 55_5 yes C(4) Rh C(3) C(8) -122(1) 0_555 21_1 5_555 55_5 yes C(4) Rh C(5) C(10) 123(1) 0_555 21_1 5_555 55_5 yes C(4) Rh C(32) C(33) -179.9(8) 0_555 21_1 5_555 55_5 yes C(4) C(3) Rh C(5) -37.5(6) 0_555 21_1 5_555 55_5 yes C(4) C(3) Rh C(32) 59.9(8) 0_555 21_1 5_555 55_5 yes C(4) C(3) C(2) C(7) -171.4(9) 0_555 21_1 5_555 55_5 yes C(4) C(5) Rh C(32) -75.1(7) 0_555 21_1 5_555 55_5 yes C(4) C(5) C(1) C(6) 179.5(9) 0_555 21_1 5_555 55_5 yes C(5) Rh P(1) C(11) 43(3) 0_555 21_1 5_555 55_5 yes C(5) Rh P(1) C(19) -87(3) 0_555 21_1 5_555 55_5 yes C(5) Rh P(1) C(25) 163(3) 0_555 21_1 5_555 55_5 yes C(5) Rh O(3) C(26) 152.9(7) 0_555 21_1 5_555 55_5 yes C(5) Rh C(1) C(6) 118(1) 0_555 21_1 5_555 55_5 yes C(5) Rh C(2) C(7) 160(1) 0_555 21_1 5_555 55_5 yes C(5) Rh C(3) C(8) -160(1) 0_555 21_1 5_555 55_5 yes C(5) Rh C(4) C(9) -120(1) 0_555 21_1 5_555 55_5 yes C(5) Rh C(32) C(33) -143.6(8) 0_555 21_1 5_555 55_5 yes C(5) C(1) Rh C(32) -20(1) 0_555 21_1 5_555 55_5 yes C(5) C(1) C(2) C(7) 173.7(9) 0_555 21_1 5_555 55_5 yes C(5) C(4) Rh C(32) 112.9(7) 0_555 21_1 5_555 55_5 yes C(5) C(4) C(3) C(8) -172.8(10) 0_555 21_1 5_555 55_5 yes C(6) C(1) Rh C(32) 97(1) 0_555 21_1 5_555 55_5 yes C(6) C(1) C(2) C(7) -6(1) 0_555 21_1 5_555 55_5 yes C(6) C(1) C(5) C(10) 3(1) 0_555 21_1 5_555 55_5 yes C(7) C(2) Rh C(32) -127(1) 0_555 21_1 5_555 55_5 yes C(7) C(2) C(3) C(8) -3(1) 0_555 21_1 5_555 55_5 yes C(8) C(3) Rh C(32) -62(1) 0_555 21_1 5_555 55_5 yes C(8) C(3) C(4) C(9) 5(1) 0_555 21_1 5_555 55_5 yes C(9) C(4) Rh C(32) -7(1) 0_555 21_1 5_555 55_5 yes C(9) C(4) C(5) C(10) 0(1) 0_555 21_1 5_555 55_5 yes C(10) C(5) Rh C(32) 48(1) 0_555 21_1 5_555 55_5 yes C(11) P(1) Rh C(32) -168.8(5) 0_555 21_1 5_555 55_5 yes C(11) P(1) C(19) C(20) 35.9(9) 0_555 21_1 5_555 55_5 yes C(11) P(1) C(19) C(24) -141.0(9) 0_555 21_1 5_555 55_5 yes C(11) P(1) C(25) C(26) 75.9(7) 0_555 21_1 5_555 55_5 yes C(11) P(1) C(25) C(30) -54.1(9) 0_555 21_1 5_555 55_5 yes C(11) P(1) C(25) C(33) -175.8(5) 0_555 21_1 5_555 55_5 yes C(11) C(12) O(1) C(17) 171.6(9) 0_555 21_1 5_555 55_5 yes C(11) C(12) C(13) C(14) 0(1) 0_555 21_1 5_555 55_5 yes C(11) C(16) O(2) C(18) -143.5(10) 0_555 21_1 5_555 55_5 yes C(11) C(16) C(15) C(14) 0(1) 0_555 21_1 5_555 55_5 yes C(12) C(11) P(1) C(19) -121.8(9) 0_555 21_1 5_555 55_5 yes C(12) C(11) P(1) C(25) -7(1) 0_555 21_1 5_555 55_5 yes C(12) C(11) C(16) C(15) 2(1) 0_555 21_1 5_555 55_5 yes C(12) C(13) C(14) C(15) 2(1) 0_555 21_1 5_555 55_5 yes C(13) C(12) O(1) C(17) -7(1) 0_555 21_1 5_555 55_5 yes C(13) C(12) C(11) C(16) -3(1) 0_555 21_1 5_555 55_5 yes C(13) C(14) C(15) C(16) -2(2) 0_555 21_1 5_555 55_5 yes C(15) C(16) O(2) C(18) 36(1) 0_555 21_1 5_555 55_5 yes C(16) C(11) P(1) C(19) 55.6(8) 0_555 21_1 5_555 55_5 yes C(16) C(11) P(1) C(25) 169.9(7) 0_555 21_1 5_555 55_5 yes C(19) P(1) Rh C(32) 60.1(5) 0_555 21_1 5_555 55_5 yes C(19) P(1) C(25) C(26) -172.5(6) 0_555 21_1 5_555 55_5 yes C(19) P(1) C(25) C(30) 57.4(9) 0_555 21_1 5_555 55_5 yes C(19) P(1) C(25) C(33) -64.3(6) 0_555 21_1 5_555 55_5 yes C(19) C(20) C(21) C(22) 0(2) 0_555 21_1 5_555 55_5 yes C(19) C(24) C(23) C(22) -1(2) 0_555 21_1 5_555 55_5 yes C(20) C(19) P(1) C(25) -84.5(9) 0_555 21_1 5_555 55_5 yes C(20) C(19) C(24) C(23) 1(1) 0_555 21_1 5_555 55_5 yes C(20) C(21) C(22) C(23) 1(2) 0_555 21_1 5_555 55_5 yes C(21) C(20) C(19) C(24) 0(1) 0_555 21_1 5_555 55_5 yes C(21) C(22) C(23) C(24) 0(2) 0_555 21_1 5_555 55_5 yes C(24) C(19) P(1) C(25) 98.5(9) 0_555 21_1 5_555 55_5 yes C(25) P(1) Rh C(32) -49.2(4) 0_555 21_1 5_555 55_5 yes C(25) C(26) C(27) C(28) 5(1) 0_555 21_1 5_555 55_5 yes C(25) C(30) O(4) C(31) -171.7(8) 0_555 21_1 5_555 55_5 yes C(25) C(30) C(29) C(28) -4(1) 0_555 21_1 5_555 55_5 yes C(25) C(33) C(34) C(35) 54(1) 0_555 21_1 5_555 55_5 yes C(25) C(33) C(34) C(39) -124(1) 0_555 21_1 5_555 55_5 yes C(26) O(3) Rh C(32) 45.0(7) 0_555 21_1 5_555 55_5 yes C(26) C(25) C(30) C(29) 11(1) 0_555 21_1 5_555 55_5 yes C(26) C(25) C(33) C(32) 66(1) 0_555 21_1 5_555 55_5 yes C(26) C(25) C(33) C(34) -114.1(9) 0_555 21_1 5_555 55_5 yes C(26) C(27) C(28) C(29) 2(1) 0_555 21_1 5_555 55_5 yes C(27) C(26) C(25) C(30) -11(1) 0_555 21_1 5_555 55_5 yes C(27) C(26) C(25) C(33) 112.4(9) 0_555 21_1 5_555 55_5 yes C(27) C(28) C(29) C(30) -3(1) 0_555 21_1 5_555 55_5 yes C(29) C(30) O(4) C(31) -1(1) 0_555 21_1 5_555 55_5 yes C(29) C(30) C(25) C(33) -108(1) 0_555 21_1 5_555 55_5 yes C(30) C(25) C(33) C(32) -169.2(9) 0_555 21_1 5_555 55_5 yes C(30) C(25) C(33) C(34) 10(1) 0_555 21_1 5_555 55_5 yes C(32) C(33) C(34) C(35) -125(1) 0_555 21_1 5_555 55_5 yes C(32) C(33) C(34) C(39) 54(1) 0_555 21_1 5_555 55_5 yes C(33) C(34) C(35) C(36) 179.3(10) 0_555 21_1 5_555 55_5 yes C(33) C(34) C(39) C(38) 178(1) 0_555 21_1 5_555 55_5 yes C(34) C(35) C(36) C(37) 1(1) 0_555 21_1 5_555 55_5 yes C(34) C(39) C(38) C(37) 1(1) 0_555 21_1 5_555 55_5 yes C(35) C(34) C(39) C(38) 0(1) 0_555 21_1 5_555 55_5 yes C(35) C(36) C(37) C(38) 0(1) 0_555 21_1 5_555 55_5 yes C(36) C(35) C(34) C(39) -1(1) 0_555 21_1 5_555 55_5 yes C(36) C(37) C(38) C(39) -1(1) 0_555 21_1 5_555 55_5 yes C(36) C(37) C(38) C(39) -1(1) 0_555 21_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(31) 3.40(2) . 2_556 ? F(1) C(17) 3.49(1) . 2_556 ? F(1) O(1) 3.55(1) . 2_556 ? F(1) C(12) 3.57(1) . 2_556 ? F(1) O(4) 3.59(1) . 2_556 ? F(2) C(27) 3.31(1) . 1_556 ? F(2) C(15) 3.39(1) . 3_556 ? F(2) C(28) 3.49(1) . 1_556 ? F(3) C(31) 3.35(1) . 2_556 ? F(4) C(20) 3.37(1) . 2_556 ? F(4) C(29) 3.44(1) . 3_656 ? F(5) C(27) 3.40(1) . 1_556 ? F(5) C(6) 3.48(1) . 4_556 ? F(5) C(28) 3.57(1) . 1_556 ? F(6) C(35) 3.17(1) . 3_656 ? F(6) C(36) 3.19(1) . 3_656 ? F(6) C(28) 3.27(1) . 3_656 ? F(6) C(29) 3.29(1) . 3_656 ? F(6) C(6) 3.39(1) . 2_546 ? F(6) C(10) 3.51(1) . 2_546 ? O(1) C(14) 3.53(1) . 3_555 ? O(5) C(23) 3.42(2) . 3_656 ? O(5) C(22) 3.55(2) . 4_545 ? O(5) C(24) 3.58(2) . 3_656 ? O(7) O(9) 3.33(3) . 4_455 ? O(7) C(39) 3.49(2) . . ? O(7) C(38) 3.57(2) . . ? O(7) C(38) 3.59(2) . 3_656 ? O(9) O(9) 3.10(4) . 3_756 ? C(12) C(13) 3.50(1) . 3_555 ? C(13) C(13) 3.47(2) . 3_555 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_11a_[Cp*Rh(MDMPP-P,O)(CO)(CH=COOMe)](PF6) _database_code_CSD 169063 _audit_creation_date 'Thu Jul 26 16:27:10 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C36 H39 F6 O7 P2 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 862.54 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 10.797(7) _cell_length_b 24.881(8) _cell_length_c 14.146(6) _cell_angle_alpha 90 _cell_angle_beta 96.16(4) _cell_angle_gamma 90 _cell_volume 3778(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.3 _cell_measurement_theta_max 12.5 _cell_measurement_temperature 300.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.516 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.611 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.920 _exptl_absorpt_correction_T_max 0.998 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 7214 _diffrn_reflns_av_R_equivalents 0.037 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9994 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 1.08 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6654 _reflns_number_gt 3228 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0860 _refine_ls_wR_factor_ref 0.1424 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3228 _refine_ls_number_parameters 469 _refine_ls_goodness_of_fit_ref 3.148 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_shift/su_max 0.1401 _refine_diff_density_max 0.69 _refine_diff_density_min -0.65 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.1418(2) 0.10726(7) 0.2242(1) 0.0337(5) Uani 1.00 d . . . P(1) P -0.0618(6) 0.1425(2) 0.1932(4) 0.035(2) Uani 1.00 d . . . P(2) P 0.4363(6) 0.1155(3) 0.6345(5) 0.054(2) Uani 1.00 d . . . F(1) F 0.457(3) 0.1624(8) 0.699(2) 0.17(1) Uani 1.00 d . . . F(2) F 0.407(3) 0.070(1) 0.559(2) 0.18(1) Uani 1.00 d . . . F(3) F 0.445(2) 0.1549(8) 0.547(1) 0.127(9) Uani 1.00 d . . . F(4) F 0.432(2) 0.0751(8) 0.717(2) 0.123(8) Uani 1.00 d . . . F(5) F 0.576(2) 0.1074(9) 0.626(2) 0.135(9) Uani 1.00 d . . . F(6) F 0.292(2) 0.119(1) 0.621(2) 0.18(1) Uani 1.00 d . . . O(1) O -0.129(2) 0.0317(6) 0.214(1) 0.055(6) Uani 1.00 d . . . O(2) O -0.164(2) 0.2000(7) 0.362(1) 0.057(6) Uani 1.00 d . . . O(3) O -0.299(2) 0.2036(7) 0.160(1) 0.062(6) Uani 1.00 d . . . O(4) O 0.141(2) 0.2328(6) 0.213(1) 0.045(5) Uani 1.00 d . . . O(5) O 0.288(3) 0.0953(10) 0.027(2) 0.16(1) Uani 1.00 d . . . O(6) O 0.284(2) 0.1770(8) -0.020(1) 0.090(8) Uani 1.00 d . . . O(7) O 0.085(2) 0.0164(7) 0.077(1) 0.077(7) Uani 1.00 d . . . C(1) C 0.152(2) 0.086(1) 0.389(2) 0.051(8) Uani 1.00 d . . . C(2) C 0.204(2) 0.138(1) 0.379(2) 0.047(8) Uani 1.00 d . . . C(3) C 0.310(2) 0.130(1) 0.327(2) 0.052(8) Uani 1.00 d . . . C(4) C 0.316(3) 0.076(1) 0.299(2) 0.06(1) Uani 1.00 d . . . C(5) C 0.216(3) 0.050(1) 0.340(2) 0.07(1) Uani 1.00 d . . . C(6) C 0.058(3) 0.070(1) 0.453(2) 0.07(1) Uani 1.00 d . . . C(7) C 0.169(3) 0.1872(10) 0.426(2) 0.066(10) Uani 1.00 d . . . C(8) C 0.405(3) 0.174(1) 0.320(2) 0.10(1) Uani 1.00 d . . . C(9) C 0.421(3) 0.053(2) 0.249(3) 0.11(1) Uani 1.00 d . . . C(10) C 0.197(3) -0.010(1) 0.338(2) 0.09(1) Uani 1.00 d . . . C(11) C -0.143(2) 0.1225(8) 0.072(2) 0.046(8) Uani 1.00 d . . . C(12) C -0.087(3) 0.1321(10) -0.004(2) 0.054(8) Uani 1.00 d . . . C(13) C -0.145(4) 0.120(1) -0.091(2) 0.08(1) Uani 1.00 d . . . C(14) C -0.262(4) 0.100(2) -0.095(3) 0.11(2) Uani 1.00 d . . . C(15) C -0.319(3) 0.093(1) -0.020(3) 0.10(1) Uani 1.00 d . . . C(16) C -0.262(2) 0.101(1) 0.060(2) 0.066(10) Uani 1.00 d . . . C(17) C -0.159(2) 0.1162(9) 0.284(2) 0.044(7) Uani 1.00 d . . . C(18) C -0.187(2) 0.0591(10) 0.285(2) 0.057(9) Uani 1.00 d . . . C(19) C -0.261(2) 0.041(1) 0.356(2) 0.07(1) Uani 1.00 d . . . C(20) C -0.307(3) 0.072(1) 0.416(2) 0.07(1) Uani 1.00 d . . . C(21) C -0.277(2) 0.124(1) 0.419(2) 0.052(9) Uani 1.00 d . . . C(22) C -0.203(2) 0.147(1) 0.358(2) 0.051(9) Uani 1.00 d . . . C(23) C -0.171(3) -0.021(1) 0.186(3) 0.11(1) Uani 1.00 d . . . C(24) C -0.229(3) 0.238(1) 0.412(2) 0.10(1) Uani 1.00 d . . . C(25) C -0.083(3) 0.2176(9) 0.182(2) 0.050(8) Uani 1.00 d . . . C(26) C -0.205(3) 0.239(1) 0.165(2) 0.057(9) Uani 1.00 d . . . C(27) C -0.211(3) 0.295(1) 0.156(2) 0.07(1) Uani 1.00 d . . . C(28) C -0.107(3) 0.328(1) 0.162(2) 0.07(1) Uani 1.00 d . . . C(29) C 0.005(3) 0.3071(10) 0.181(2) 0.062(10) Uani 1.00 d . . . C(30) C 0.020(2) 0.2521(10) 0.191(1) 0.046(8) Uani 1.00 d . . . C(31) C -0.418(3) 0.219(1) 0.110(2) 0.09(1) Uani 1.00 d . . . C(32) C 0.192(2) 0.211(1) 0.131(2) 0.054(9) Uani 1.00 d . . . C(33) C 0.203(2) 0.1592(10) 0.117(2) 0.052(8) Uani 1.00 d . . . C(34) C 0.261(3) 0.139(1) 0.038(2) 0.059(10) Uani 1.00 d . . . C(35) C 0.345(4) 0.162(1) -0.094(2) 0.11(1) Uani 1.00 d . . . C(36) C 0.102(2) 0.049(1) 0.124(2) 0.046(8) Uani 1.00 d . . . H(1) H 0.0190 0.1021 0.4768 0.0870 Uiso 1.00 calc . . . H(2) H -0.0174 0.0509 0.4176 0.0870 Uiso 1.00 calc . . . H(3) H 0.0856 0.0480 0.5028 0.0870 Uiso 1.00 calc . . . H(4) H 0.1758 0.1835 0.4901 0.0809 Uiso 1.00 calc . . . H(5) H 0.2117 0.2174 0.4051 0.0809 Uiso 1.00 calc . . . H(6) H 0.0775 0.1949 0.4042 0.0809 Uiso 1.00 calc . . . H(7) H 0.4437 0.1854 0.3753 0.1074 Uiso 1.00 calc . . . H(8) H 0.4706 0.1621 0.2779 0.1074 Uiso 1.00 calc . . . H(9) H 0.3673 0.2051 0.2826 0.1074 Uiso 1.00 calc . . . H(10) H 0.4077 0.0122 0.2289 0.1294 Uiso 1.00 calc . . . H(11) H 0.4233 0.0672 0.1802 0.1294 Uiso 1.00 calc . . . H(12) H 0.5017 0.0540 0.2758 0.1294 Uiso 1.00 calc . . . H(13) H 0.1102 -0.0214 0.3076 0.1015 Uiso 1.00 calc . . . H(14) H 0.2498 -0.0308 0.2962 0.1015 Uiso 1.00 calc . . . H(15) H 0.2057 -0.0279 0.3969 0.1015 Uiso 1.00 calc . . . H(16) H -0.0023 0.1468 -0.0005 0.0704 Uiso 1.00 calc . . . H(17) H -0.1123 0.1272 -0.1534 0.0983 Uiso 1.00 calc . . . H(18) H -0.3115 0.0913 -0.1615 0.1322 Uiso 1.00 calc . . . H(19) H -0.4096 0.0776 -0.0311 0.1184 Uiso 1.00 calc . . . H(20) H -0.3113 0.0917 0.1189 0.0833 Uiso 1.00 calc . . . H(21) H -0.2725 0.0011 0.3501 0.0717 Uiso 1.00 calc . . . H(22) H -0.3570 0.0585 0.4556 0.0831 Uiso 1.00 calc . . . H(23) H -0.3028 0.1472 0.4700 0.0659 Uiso 1.00 calc . . . H(24) H -0.2577 -0.0216 0.1696 0.1204 Uiso 1.00 calc . . . H(25) H -0.1255 -0.0371 0.1454 0.1204 Uiso 1.00 calc . . . H(26) H -0.1605 -0.0444 0.2481 0.1204 Uiso 1.00 calc . . . H(27) H -0.1991 0.2739 0.4046 0.1072 Uiso 1.00 calc . . . H(28) H -0.3189 0.2405 0.3768 0.1072 Uiso 1.00 calc . . . H(29) H -0.2384 0.2295 0.4724 0.1072 Uiso 1.00 calc . . . H(30) H -0.2969 0.3105 0.1449 0.0755 Uiso 1.00 calc . . . H(31) H -0.1264 0.3674 0.1552 0.0811 Uiso 1.00 calc . . . H(32) H 0.0690 0.3328 0.1854 0.0836 Uiso 1.00 calc . . . H(33) H -0.4474 0.2498 0.1490 0.0964 Uiso 1.00 calc . . . H(34) H -0.4104 0.2292 0.0524 0.0964 Uiso 1.00 calc . . . H(35) H -0.4739 0.1906 0.1186 0.0964 Uiso 1.00 calc . . . H(36) H 0.2184 0.2367 0.0864 0.0666 Uiso 1.00 calc . . . H(37) H 0.2980 0.1345 -0.1388 0.1166 Uiso 1.00 calc . . . H(38) H 0.3603 0.1906 -0.1408 0.1166 Uiso 1.00 calc . . . H(39) H 0.4268 0.1444 -0.0817 0.1166 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.0386(10) 0.0296(9) 0.0325(9) 0.003(1) 0.0020(7) 0.002(1) P(1) 0.044(4) 0.031(3) 0.031(3) 0.005(3) 0.001(3) 0.002(3) P(2) 0.052(4) 0.054(5) 0.056(4) -0.009(4) 0.010(3) 0.006(4) F(1) 0.26(3) 0.08(1) 0.19(2) -0.07(2) 0.14(2) -0.06(1) F(2) 0.26(3) 0.17(2) 0.13(2) -0.13(2) 0.09(2) -0.09(2) F(3) 0.15(2) 0.13(2) 0.09(1) -0.02(2) 0.01(1) 0.05(1) F(4) 0.12(2) 0.10(1) 0.15(2) -0.04(1) -0.01(1) 0.05(1) F(5) 0.07(1) 0.14(2) 0.21(2) 0.01(1) 0.06(1) 0.00(2) F(6) 0.05(1) 0.22(3) 0.27(3) 0.01(2) 0.01(2) 0.08(2) O(1) 0.05(1) 0.026(9) 0.09(1) -0.007(8) 0.005(10) -0.003(9) O(2) 0.09(1) 0.05(1) 0.036(10) 0.00(1) 0.026(9) -0.005(9) O(3) 0.05(1) 0.05(1) 0.08(1) 0.02(1) 0.00(1) 0.01(1) O(4) 0.06(1) 0.042(9) 0.037(10) -0.011(10) 0.010(8) 0.001(8) O(5) 0.33(4) 0.08(2) 0.10(2) 0.05(2) 0.14(2) 0.01(2) O(6) 0.16(2) 0.06(1) 0.06(1) 0.02(1) 0.07(1) 0.01(1) O(7) 0.11(2) 0.05(1) 0.07(1) 0.00(1) -0.01(1) -0.03(1) C(1) 0.05(2) 0.05(2) 0.04(2) 0.02(1) -0.01(1) 0.00(1) C(2) 0.05(2) 0.05(2) 0.04(1) -0.01(1) 0.00(1) 0.02(1) C(3) 0.05(2) 0.05(2) 0.04(2) -0.01(1) -0.02(1) 0.01(1) C(4) 0.05(2) 0.10(3) 0.04(2) 0.03(2) -0.02(1) -0.01(2) C(5) 0.07(2) 0.06(2) 0.06(2) -0.03(2) -0.04(2) 0.03(2) C(6) 0.07(2) 0.11(2) 0.04(2) -0.02(2) 0.02(1) 0.04(2) C(7) 0.11(3) 0.04(2) 0.05(2) 0.00(2) 0.01(2) -0.01(1) C(8) 0.07(2) 0.14(3) 0.08(2) -0.05(2) 0.01(2) 0.03(2) C(9) 0.07(2) 0.13(3) 0.13(3) 0.06(2) -0.02(2) -0.02(3) C(10) 0.14(3) 0.05(2) 0.08(2) 0.02(2) -0.04(2) 0.02(2) C(11) 0.07(2) 0.03(1) 0.04(1) 0.03(1) -0.02(1) -0.02(1) C(12) 0.08(2) 0.06(2) 0.02(1) 0.02(1) 0.00(1) 0.00(1) C(13) 0.13(3) 0.07(2) 0.04(2) 0.05(2) 0.01(2) 0.00(1) C(14) 0.14(4) 0.09(3) 0.07(2) 0.08(3) -0.08(3) -0.05(2) C(15) 0.09(3) 0.12(3) 0.07(2) 0.04(2) -0.05(2) -0.04(2) C(16) 0.05(2) 0.07(2) 0.08(2) 0.01(2) -0.02(1) 0.00(2) C(17) 0.04(1) 0.05(2) 0.04(1) 0.00(1) -0.01(1) 0.02(1) C(18) 0.05(2) 0.04(2) 0.08(2) 0.01(1) -0.01(2) -0.01(1) C(19) 0.04(2) 0.06(2) 0.10(3) -0.04(2) 0.00(2) 0.04(2) C(20) 0.06(2) 0.08(2) 0.08(2) 0.00(2) 0.02(2) -0.01(2) C(21) 0.05(2) 0.07(2) 0.04(1) 0.00(1) 0.01(1) 0.00(1) C(22) 0.06(2) 0.06(2) 0.03(1) 0.00(2) 0.01(1) -0.01(1) C(23) 0.10(3) 0.04(2) 0.18(4) -0.04(2) 0.02(2) -0.04(2) C(24) 0.17(4) 0.07(2) 0.07(2) 0.02(2) 0.05(2) -0.02(2) C(25) 0.08(2) 0.03(1) 0.05(2) 0.00(1) 0.02(1) 0.00(1) C(26) 0.09(2) 0.05(2) 0.03(1) 0.05(2) 0.01(1) 0.00(1) C(27) 0.09(2) 0.06(2) 0.05(2) 0.05(2) 0.02(2) 0.01(2) C(28) 0.09(2) 0.03(2) 0.08(2) 0.02(2) 0.02(2) 0.01(1) C(29) 0.10(2) 0.03(2) 0.06(2) 0.00(2) 0.02(2) 0.00(1) C(30) 0.07(2) 0.05(2) 0.03(1) 0.01(1) 0.01(1) 0.00(1) C(31) 0.05(2) 0.09(2) 0.13(3) 0.03(2) 0.03(2) 0.04(2) C(32) 0.06(2) 0.06(2) 0.04(2) -0.01(1) 0.01(1) 0.01(1) C(33) 0.06(2) 0.04(2) 0.06(2) -0.01(1) 0.00(1) 0.02(1) C(34) 0.10(2) 0.04(2) 0.05(2) 0.01(2) 0.03(2) -0.01(1) C(35) 0.16(4) 0.10(3) 0.08(2) 0.02(3) 0.07(2) 0.02(2) C(36) 0.03(1) 0.06(2) 0.04(2) 0.02(1) 0.00(1) 0.03(1) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) P(1) 2.364(6) . . yes Rh(1) C(1) 2.38(3) . . yes Rh(1) C(2) 2.34(2) . . yes Rh(1) C(3) 2.27(2) . . yes Rh(1) C(4) 2.20(2) . . yes Rh(1) C(5) 2.24(2) . . yes Rh(1) C(33) 2.15(2) . . yes Rh(1) C(36) 2.05(3) . . yes P(1) C(11) 1.91(2) . . yes P(1) C(17) 1.86(2) . . yes P(1) C(25) 1.89(2) . . yes P(2) F(1) 1.49(2) . . yes P(2) F(2) 1.56(2) . . yes P(2) F(3) 1.59(2) . . yes P(2) F(4) 1.55(2) . . yes P(2) F(5) 1.54(2) . . yes P(2) F(6) 1.56(2) . . yes O(1) C(18) 1.41(3) . . yes O(1) C(23) 1.42(3) . . yes O(2) C(22) 1.38(3) . . yes O(2) C(24) 1.42(3) . . yes O(3) C(26) 1.33(3) . . yes O(3) C(31) 1.45(3) . . yes O(4) C(30) 1.40(3) . . yes O(4) C(32) 1.44(3) . . yes O(5) C(34) 1.14(3) . . yes O(6) C(34) 1.29(3) . . yes O(6) C(35) 1.34(3) . . yes O(7) C(36) 1.04(3) . . yes C(1) C(2) 1.41(3) . . yes C(1) C(5) 1.36(4) . . yes C(1) C(6) 1.48(3) . . yes C(2) C(3) 1.43(3) . . yes C(2) C(7) 1.48(3) . . yes C(3) C(4) 1.40(4) . . yes C(3) C(8) 1.50(4) . . yes C(4) C(5) 1.43(4) . . yes C(4) C(9) 1.51(4) . . yes C(5) C(10) 1.51(4) . . yes C(11) C(12) 1.31(3) . . yes C(11) C(16) 1.39(3) . . yes C(12) C(13) 1.35(4) . . yes C(13) C(14) 1.35(5) . . yes C(14) C(15) 1.30(5) . . yes C(15) C(16) 1.24(4) . . yes C(17) C(18) 1.45(3) . . yes C(17) C(22) 1.43(3) . . yes C(18) C(19) 1.42(4) . . yes C(19) C(20) 1.29(4) . . yes C(20) C(21) 1.33(4) . . yes C(21) C(22) 1.37(3) . . yes C(25) C(26) 1.42(3) . . yes C(25) C(30) 1.40(3) . . yes C(26) C(27) 1.41(4) . . yes C(27) C(28) 1.38(4) . . yes C(28) C(29) 1.32(4) . . yes C(29) C(30) 1.38(3) . . yes C(32) C(33) 1.32(3) . . yes C(33) C(34) 1.43(3) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Rh(1) C(1) 101.9(6) . . 0_555 yes P(1) Rh(1) C(2) 102.9(7) . . 0_555 yes P(1) Rh(1) C(3) 133.5(8) . . 0_555 yes P(1) Rh(1) C(4) 161.9(8) . . 0_555 yes P(1) Rh(1) C(5) 128.3(9) . . 0_555 yes P(1) Rh(1) C(33) 89.7(7) . . 0_555 yes P(1) Rh(1) C(36) 90.8(7) . . 0_555 yes C(1) Rh(1) C(2) 34.8(8) . . 0_555 yes C(1) Rh(1) C(3) 58.7(9) . . 0_555 yes C(1) Rh(1) C(4) 60.3(10) . . 0_555 yes C(1) Rh(1) C(5) 34.1(9) . . 0_555 yes C(1) Rh(1) C(33) 147.0(10) . . 0_555 yes C(1) Rh(1) C(36) 120.3(9) . . 0_555 yes C(2) Rh(1) C(3) 36.1(9) . . 0_555 yes C(2) Rh(1) C(4) 61.1(10) . . 0_555 yes C(2) Rh(1) C(5) 58.5(10) . . 0_555 yes C(2) Rh(1) C(33) 112.7(9) . . 0_555 yes C(2) Rh(1) C(36) 153.3(9) . . 0_555 yes C(3) Rh(1) C(4) 36.6(9) . . 0_555 yes C(3) Rh(1) C(5) 59.8(9) . . 0_555 yes C(3) Rh(1) C(33) 90.9(9) . . 0_555 yes C(3) Rh(1) C(36) 135.8(10) . . 0_555 yes C(4) Rh(1) C(5) 37(1) . . 0_555 yes C(4) Rh(1) C(33) 103(1) . . 0_555 yes C(4) Rh(1) C(36) 100.9(10) . . 0_555 yes C(5) Rh(1) C(33) 141(1) . . 0_555 yes C(5) Rh(1) C(36) 95.0(10) . . 0_555 yes C(33) Rh(1) C(36) 89.8(10) . . 0_555 yes Rh(1) P(1) C(11) 113.4(7) . . 0_555 yes Rh(1) P(1) C(17) 109.0(7) . . 0_555 yes Rh(1) P(1) C(25) 118.9(9) . . 0_555 yes C(11) P(1) C(17) 106(1) . . 0_555 yes C(11) P(1) C(25) 98(1) . . 0_555 yes C(17) P(1) C(25) 109(1) . . 0_555 yes F(1) P(2) F(2) 174(1) . . 0_555 yes F(1) P(2) F(3) 88(1) . . 0_555 yes F(1) P(2) F(4) 93(1) . . 0_555 yes F(1) P(2) F(5) 93(1) . . 0_555 yes F(1) P(2) F(6) 96(1) . . 0_555 yes F(2) P(2) F(3) 86(1) . . 0_555 yes F(2) P(2) F(4) 91(1) . . 0_555 yes F(2) P(2) F(5) 89(1) . . 0_555 yes F(2) P(2) F(6) 80(1) . . 0_555 yes F(3) P(2) F(4) 177(1) . . 0_555 yes F(3) P(2) F(5) 83(1) . . 0_555 yes F(3) P(2) F(6) 90(1) . . 0_555 yes F(4) P(2) F(5) 94(1) . . 0_555 yes F(4) P(2) F(6) 91(1) . . 0_555 yes F(5) P(2) F(6) 167(1) . . 0_555 yes C(18) O(1) C(23) 119(2) . . 0_555 yes C(22) O(2) C(24) 119(2) . . 0_555 yes C(26) O(3) C(31) 118(2) . . 0_555 yes C(30) O(4) C(32) 112(1) . . 0_555 yes C(34) O(6) C(35) 115(2) . . 0_555 yes Rh(1) C(1) C(2) 71(1) . . 0_555 yes Rh(1) C(1) C(5) 67(1) . . 0_555 yes Rh(1) C(1) C(6) 134(1) . . 0_555 yes C(2) C(1) C(5) 108(2) . . 0_555 yes C(2) C(1) C(6) 127(2) . . 0_555 yes C(5) C(1) C(6) 123(2) . . 0_555 yes Rh(1) C(2) C(1) 74(1) . . 0_555 yes Rh(1) C(2) C(3) 69(1) . . 0_555 yes Rh(1) C(2) C(7) 129(1) . . 0_555 yes C(1) C(2) C(3) 106(2) . . 0_555 yes C(1) C(2) C(7) 125(2) . . 0_555 yes C(3) C(2) C(7) 126(2) . . 0_555 yes Rh(1) C(3) C(2) 74(1) . . 0_555 yes Rh(1) C(3) C(4) 68(1) . . 0_555 yes Rh(1) C(3) C(8) 130(1) . . 0_555 yes C(2) C(3) C(4) 109(2) . . 0_555 yes C(2) C(3) C(8) 122(2) . . 0_555 yes C(4) C(3) C(8) 128(3) . . 0_555 yes Rh(1) C(4) C(3) 74(1) . . 0_555 yes Rh(1) C(4) C(5) 72(1) . . 0_555 yes Rh(1) C(4) C(9) 123(1) . . 0_555 yes C(3) C(4) C(5) 104(2) . . 0_555 yes C(3) C(4) C(9) 123(3) . . 0_555 yes C(5) C(4) C(9) 130(3) . . 0_555 yes Rh(1) C(5) C(1) 78(1) . . 0_555 yes Rh(1) C(5) C(4) 69(1) . . 0_555 yes Rh(1) C(5) C(10) 125(1) . . 0_555 yes C(1) C(5) C(4) 110(2) . . 0_555 yes C(1) C(5) C(10) 125(3) . . 0_555 yes C(4) C(5) C(10) 122(3) . . 0_555 yes P(1) C(11) C(12) 118(2) . . 0_555 yes P(1) C(11) C(16) 122(2) . . 0_555 yes C(12) C(11) C(16) 118(2) . . 0_555 yes C(11) C(12) C(13) 119(2) . . 0_555 yes C(12) C(13) C(14) 117(3) . . 0_555 yes C(13) C(14) C(15) 122(2) . . 0_555 yes C(14) C(15) C(16) 119(3) . . 0_555 yes C(11) C(16) C(15) 121(3) . . 0_555 yes P(1) C(17) C(18) 118(1) . . 0_555 yes P(1) C(17) C(22) 125(1) . . 0_555 yes C(18) C(17) C(22) 115(2) . . 0_555 yes O(1) C(18) C(17) 110(2) . . 0_555 yes O(1) C(18) C(19) 132(2) . . 0_555 yes C(17) C(18) C(19) 117(2) . . 0_555 yes C(18) C(19) C(20) 123(2) . . 0_555 yes C(19) C(20) C(21) 120(2) . . 0_555 yes C(20) C(21) C(22) 122(2) . . 0_555 yes O(2) C(22) C(17) 114(2) . . 0_555 yes O(2) C(22) C(21) 125(2) . . 0_555 yes C(17) C(22) C(21) 120(2) . . 0_555 yes P(1) C(25) C(26) 118(2) . . 0_555 yes P(1) C(25) C(30) 120(1) . . 0_555 yes C(26) C(25) C(30) 120(2) . . 0_555 yes O(3) C(26) C(25) 116(2) . . 0_555 yes O(3) C(26) C(27) 128(2) . . 0_555 yes C(25) C(26) C(27) 114(2) . . 0_555 yes C(26) C(27) C(28) 123(2) . . 0_555 yes C(27) C(28) C(29) 120(2) . . 0_555 yes C(28) C(29) C(30) 120(2) . . 0_555 yes O(4) C(30) C(25) 121(2) . . 0_555 yes O(4) C(30) C(29) 117(2) . . 0_555 yes C(25) C(30) C(29) 121(2) . . 0_555 yes O(4) C(32) C(33) 122(2) . . 0_555 yes Rh(1) C(33) C(32) 116(2) . . 0_555 yes Rh(1) C(33) C(34) 122(1) . . 0_555 yes C(32) C(33) C(34) 121(2) . . 0_555 yes O(5) C(34) O(6) 122(2) . . 0_555 yes O(5) C(34) C(33) 125(2) . . 0_555 yes O(6) C(34) C(33) 112(2) . . 0_555 yes Rh(1) C(36) O(7) 175(2) . . 0_555 yes #------------------------------------------------------------------------------ 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 Rh(1) P(1) C(11) C(12) -53(1) 0_555 75_1 5_555 55_5 yes Rh(1) P(1) C(11) C(16) 129(1) 0_555 75_1 5_555 55_5 yes Rh(1) P(1) C(17) C(18) -66(1) 0_555 75_1 5_555 55_5 yes Rh(1) P(1) C(17) C(22) 108(1) 0_555 75_1 5_555 55_5 yes Rh(1) P(1) C(25) C(26) -178(1) 0_555 75_1 5_555 55_5 yes Rh(1) P(1) C(25) C(30) 0(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(1) C(2) C(3) -62(1) 0_555 75_1 5_555 55_5 yes Rh(1) C(1) C(2) C(7) 127(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(1) C(5) C(4) 62(1) 0_555 75_1 5_555 55_5 yes Rh(1) C(1) C(5) C(10) -125(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(2) C(1) C(5) 57(1) 0_555 75_1 5_555 55_5 yes Rh(1) C(2) C(1) C(6) -131(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(2) C(3) C(4) -60(1) 0_555 75_1 5_555 55_5 yes Rh(1) C(2) C(3) C(8) 128(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(3) C(2) C(1) 65(1) 0_555 75_1 5_555 55_5 yes Rh(1) C(3) C(2) C(7) -124(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(3) C(4) C(5) -67(1) 0_555 75_1 5_555 55_5 yes Rh(1) C(3) C(4) C(9) 120(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(4) C(3) C(2) 64(1) 0_555 75_1 5_555 55_5 yes Rh(1) C(4) C(3) C(8) -125(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(4) C(5) C(1) -68(1) 0_555 75_1 5_555 55_5 yes Rh(1) C(4) C(5) C(10) 119(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(5) C(1) C(2) -59(1) 0_555 75_1 5_555 55_5 yes Rh(1) C(5) C(1) C(6) 129(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(5) C(4) C(3) 68(1) 0_555 75_1 5_555 55_5 yes Rh(1) C(5) C(4) C(9) -119(2) 0_555 75_1 5_555 55_5 yes Rh(1) C(33) C(32) O(4) 0(3) 0_555 75_1 5_555 55_5 yes Rh(1) C(33) C(34) O(5) -5(4) 0_555 75_1 5_555 55_5 yes Rh(1) C(33) C(34) O(6) 177(1) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(1) C(2) -95(1) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(1) C(5) 144(1) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(1) C(6) 29(2) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(2) C(1) 92(1) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(2) C(3) -152(1) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(2) C(7) -31(2) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(3) C(2) 38(1) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(3) C(4) 157(1) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(3) C(8) -80(3) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(4) C(3) -65(3) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(4) C(5) 45(4) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(4) C(9) 173(1) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(5) C(1) -45(1) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(5) C(4) -163(1) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(5) C(10) 79(3) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(33) C(32) 61(2) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(33) C(34) -123(2) 0_555 75_1 5_555 55_5 yes P(1) Rh(1) C(36) O(7) -137(30) 0_555 75_1 5_555 55_5 yes P(1) C(11) C(12) C(13) -177(1) 0_555 75_1 5_555 55_5 yes P(1) C(11) C(16) C(15) 172(2) 0_555 75_1 5_555 55_5 yes P(1) C(17) C(18) O(1) 1(2) 0_555 75_1 5_555 55_5 yes P(1) C(17) C(18) C(19) 179(1) 0_555 75_1 5_555 55_5 yes P(1) C(17) C(22) O(2) -1(3) 0_555 75_1 5_555 55_5 yes P(1) C(17) C(22) C(21) 177(1) 0_555 75_1 5_555 55_5 yes P(1) C(25) C(26) O(3) 0(3) 0_555 75_1 5_555 55_5 yes P(1) C(25) C(26) C(27) -178(1) 0_555 75_1 5_555 55_5 yes P(1) C(25) C(30) O(4) -3(3) 0_555 75_1 5_555 55_5 yes P(1) C(25) C(30) C(29) 179(1) 0_555 75_1 5_555 55_5 yes O(1) C(18) C(17) C(22) -173(1) 0_555 75_1 5_555 55_5 yes O(1) C(18) C(19) C(20) 179(2) 0_555 75_1 5_555 55_5 yes O(2) C(22) C(17) C(18) 173(1) 0_555 75_1 5_555 55_5 yes O(2) C(22) C(21) C(20) -176(2) 0_555 75_1 5_555 55_5 yes O(3) C(26) C(25) C(30) -178(2) 0_555 75_1 5_555 55_5 yes O(3) C(26) C(27) C(28) -178(2) 0_555 75_1 5_555 55_5 yes O(4) C(30) C(25) C(26) 175(1) 0_555 75_1 5_555 55_5 yes O(4) C(30) C(29) C(28) -179(2) 0_555 75_1 5_555 55_5 yes O(4) C(32) C(33) C(34) -176(2) 0_555 75_1 5_555 55_5 yes O(5) C(34) O(6) C(35) -1(5) 0_555 75_1 5_555 55_5 yes O(5) C(34) C(33) C(32) 169(3) 0_555 75_1 5_555 55_5 yes O(6) C(34) C(33) C(32) -7(4) 0_555 75_1 5_555 55_5 yes O(7) C(36) Rh(1) C(1) -32(31) 0_555 75_1 5_555 55_5 yes O(7) C(36) Rh(1) C(2) -15(31) 0_555 75_1 5_555 55_5 yes O(7) C(36) Rh(1) C(3) 41(31) 0_555 75_1 5_555 55_5 yes O(7) C(36) Rh(1) C(4) 28(30) 0_555 75_1 5_555 55_5 yes O(7) C(36) Rh(1) C(5) -8(30) 0_555 75_1 5_555 55_5 yes O(7) C(36) Rh(1) C(33) 133(30) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) P(1) C(11) -142(1) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) P(1) C(17) -23(1) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) P(1) C(25) 103(1) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(2) C(3) 115(2) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(2) C(7) -123(2) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(3) C(2) -37(1) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(3) C(4) 81(1) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(3) C(8) -156(3) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(4) C(3) -76(1) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(4) C(5) 34(1) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(4) C(9) 162(3) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(5) C(4) -117(2) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(5) C(10) 125(3) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(33) C(32) -50(2) 0_555 75_1 5_555 55_5 yes C(1) Rh(1) C(33) C(34) 124(2) 0_555 75_1 5_555 55_5 yes C(1) C(2) Rh(1) C(3) -115(2) 0_555 75_1 5_555 55_5 yes C(1) C(2) Rh(1) C(4) -78(1) 0_555 75_1 5_555 55_5 yes C(1) C(2) Rh(1) C(5) -34(1) 0_555 75_1 5_555 55_5 yes C(1) C(2) Rh(1) C(33) -172(1) 0_555 75_1 5_555 55_5 yes C(1) C(2) Rh(1) C(36) -26(2) 0_555 75_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 4(2) 0_555 75_1 5_555 55_5 yes C(1) C(2) C(3) C(8) -166(2) 0_555 75_1 5_555 55_5 yes C(1) C(5) Rh(1) C(2) 35(1) 0_555 75_1 5_555 55_5 yes C(1) C(5) Rh(1) C(3) 77(1) 0_555 75_1 5_555 55_5 yes C(1) C(5) Rh(1) C(4) 117(2) 0_555 75_1 5_555 55_5 yes C(1) C(5) Rh(1) C(33) 123(2) 0_555 75_1 5_555 55_5 yes C(1) C(5) Rh(1) C(36) -140(1) 0_555 75_1 5_555 55_5 yes C(1) C(5) C(4) C(3) 0(2) 0_555 75_1 5_555 55_5 yes C(1) C(5) C(4) C(9) 172(2) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) P(1) C(11) -177(1) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) P(1) C(17) -59(1) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) P(1) C(25) 67(1) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(1) C(5) -119(2) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(1) C(6) 124(3) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(3) C(4) 118(2) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(3) C(8) -119(3) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(4) C(3) -36(1) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(4) C(5) 74(1) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(4) C(9) -157(3) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(5) C(4) -82(1) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(5) C(10) 161(3) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(33) C(32) -42(2) 0_555 75_1 5_555 55_5 yes C(2) Rh(1) C(33) C(34) 132(2) 0_555 75_1 5_555 55_5 yes C(2) C(1) Rh(1) C(3) 38(1) 0_555 75_1 5_555 55_5 yes C(2) C(1) Rh(1) C(4) 81(1) 0_555 75_1 5_555 55_5 yes C(2) C(1) Rh(1) C(5) 119(2) 0_555 75_1 5_555 55_5 yes C(2) C(1) Rh(1) C(33) 12(2) 0_555 75_1 5_555 55_5 yes C(2) C(1) Rh(1) C(36) 166(1) 0_555 75_1 5_555 55_5 yes C(2) C(1) C(5) C(4) 2(2) 0_555 75_1 5_555 55_5 yes C(2) C(1) C(5) C(10) 174(2) 0_555 75_1 5_555 55_5 yes C(2) C(3) Rh(1) C(4) -118(2) 0_555 75_1 5_555 55_5 yes C(2) C(3) Rh(1) C(5) -76(1) 0_555 75_1 5_555 55_5 yes C(2) C(3) Rh(1) C(33) 129(1) 0_555 75_1 5_555 55_5 yes C(2) C(3) Rh(1) C(36) -139(1) 0_555 75_1 5_555 55_5 yes C(2) C(3) C(4) C(5) -3(2) 0_555 75_1 5_555 55_5 yes C(2) C(3) C(4) C(9) -175(2) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) P(1) C(11) 159(1) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) P(1) C(17) -81(1) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) P(1) C(25) 45(1) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) C(1) C(5) -81(1) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) C(1) C(6) 163(3) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) C(2) C(7) 120(2) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) C(4) C(5) 111(2) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) C(4) C(9) -120(3) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) C(5) C(4) -39(1) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) C(5) C(10) -156(3) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) C(33) C(32) -71(2) 0_555 75_1 5_555 55_5 yes C(3) Rh(1) C(33) C(34) 103(2) 0_555 75_1 5_555 55_5 yes C(3) C(2) Rh(1) C(4) 36(1) 0_555 75_1 5_555 55_5 yes C(3) C(2) Rh(1) C(5) 80(1) 0_555 75_1 5_555 55_5 yes C(3) C(2) Rh(1) C(33) -56(1) 0_555 75_1 5_555 55_5 yes C(3) C(2) Rh(1) C(36) 88(2) 0_555 75_1 5_555 55_5 yes C(3) C(2) C(1) C(5) -4(2) 0_555 75_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 166(2) 0_555 75_1 5_555 55_5 yes C(3) C(4) Rh(1) C(5) -111(2) 0_555 75_1 5_555 55_5 yes C(3) C(4) Rh(1) C(33) 72(1) 0_555 75_1 5_555 55_5 yes C(3) C(4) Rh(1) C(36) 164(1) 0_555 75_1 5_555 55_5 yes C(3) C(4) C(5) C(10) -172(2) 0_555 75_1 5_555 55_5 yes C(4) Rh(1) P(1) C(11) -151(3) 0_555 75_1 5_555 55_5 yes C(4) Rh(1) P(1) C(17) -32(3) 0_555 75_1 5_555 55_5 yes C(4) Rh(1) P(1) C(25) 93(3) 0_555 75_1 5_555 55_5 yes C(4) Rh(1) C(1) C(5) -38(1) 0_555 75_1 5_555 55_5 yes C(4) Rh(1) C(1) C(6) -154(3) 0_555 75_1 5_555 55_5 yes C(4) Rh(1) C(2) C(7) 157(2) 0_555 75_1 5_555 55_5 yes C(4) Rh(1) C(3) C(8) 122(3) 0_555 75_1 5_555 55_5 yes C(4) Rh(1) C(5) C(10) -116(4) 0_555 75_1 5_555 55_5 yes C(4) Rh(1) C(33) C(32) -106(2) 0_555 75_1 5_555 55_5 yes C(4) Rh(1) C(33) C(34) 68(2) 0_555 75_1 5_555 55_5 yes C(4) C(3) Rh(1) C(5) 41(1) 0_555 75_1 5_555 55_5 yes C(4) C(3) Rh(1) C(33) -112(1) 0_555 75_1 5_555 55_5 yes C(4) C(3) Rh(1) C(36) -21(2) 0_555 75_1 5_555 55_5 yes C(4) C(3) C(2) C(7) 175(2) 0_555 75_1 5_555 55_5 yes C(4) C(5) Rh(1) C(33) 5(2) 0_555 75_1 5_555 55_5 yes C(4) C(5) Rh(1) C(36) 101(1) 0_555 75_1 5_555 55_5 yes C(4) C(5) C(1) C(6) -168(2) 0_555 75_1 5_555 55_5 yes C(5) Rh(1) P(1) C(11) -118(1) 0_555 75_1 5_555 55_5 yes C(5) Rh(1) P(1) C(17) 0(1) 0_555 75_1 5_555 55_5 yes C(5) Rh(1) P(1) C(25) 127(1) 0_555 75_1 5_555 55_5 yes C(5) Rh(1) C(1) C(6) -115(3) 0_555 75_1 5_555 55_5 yes C(5) Rh(1) C(2) C(7) -158(2) 0_555 75_1 5_555 55_5 yes C(5) Rh(1) C(3) C(8) 163(3) 0_555 75_1 5_555 55_5 yes C(5) Rh(1) C(4) C(9) 128(3) 0_555 75_1 5_555 55_5 yes C(5) Rh(1) C(33) C(32) -109(2) 0_555 75_1 5_555 55_5 yes C(5) Rh(1) C(33) C(34) 65(2) 0_555 75_1 5_555 55_5 yes C(5) C(1) Rh(1) C(33) -106(2) 0_555 75_1 5_555 55_5 yes C(5) C(1) Rh(1) C(36) 46(1) 0_555 75_1 5_555 55_5 yes C(5) C(1) C(2) C(7) -174(2) 0_555 75_1 5_555 55_5 yes C(5) C(4) Rh(1) C(33) -176(1) 0_555 75_1 5_555 55_5 yes C(5) C(4) Rh(1) C(36) -84(1) 0_555 75_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 167(2) 0_555 75_1 5_555 55_5 yes C(6) C(1) Rh(1) C(33) 137(2) 0_555 75_1 5_555 55_5 yes C(6) C(1) Rh(1) C(36) -68(2) 0_555 75_1 5_555 55_5 yes C(6) C(1) C(2) C(7) -4(4) 0_555 75_1 5_555 55_5 yes C(6) C(1) C(5) C(10) 3(4) 0_555 75_1 5_555 55_5 yes C(7) C(2) Rh(1) C(33) 63(2) 0_555 75_1 5_555 55_5 yes C(7) C(2) Rh(1) C(36) -150(2) 0_555 75_1 5_555 55_5 yes C(7) C(2) C(3) C(8) 3(3) 0_555 75_1 5_555 55_5 yes C(8) C(3) Rh(1) C(33) 10(3) 0_555 75_1 5_555 55_5 yes C(8) C(3) Rh(1) C(36) 100(3) 0_555 75_1 5_555 55_5 yes C(8) C(3) C(4) C(9) -5(4) 0_555 75_1 5_555 55_5 yes C(9) C(4) Rh(1) C(33) -48(3) 0_555 75_1 5_555 55_5 yes C(9) C(4) Rh(1) C(36) 44(3) 0_555 75_1 5_555 55_5 yes C(9) C(4) C(5) C(10) 0(4) 0_555 75_1 5_555 55_5 yes C(10) C(5) Rh(1) C(33) -111(2) 0_555 75_1 5_555 55_5 yes C(10) C(5) Rh(1) C(36) -15(3) 0_555 75_1 5_555 55_5 yes C(11) P(1) Rh(1) C(33) 68(1) 0_555 75_1 5_555 55_5 yes C(11) P(1) Rh(1) C(36) -21(1) 0_555 75_1 5_555 55_5 yes C(11) P(1) C(17) C(18) 56(1) 0_555 75_1 5_555 55_5 yes C(11) P(1) C(17) C(22) -128(1) 0_555 75_1 5_555 55_5 yes C(11) P(1) C(25) C(26) 58(2) 0_555 75_1 5_555 55_5 yes C(11) P(1) C(25) C(30) -122(2) 0_555 75_1 5_555 55_5 yes C(11) C(12) C(13) C(14) 2(4) 0_555 75_1 5_555 55_5 yes C(11) C(16) C(15) C(14) 6(5) 0_555 75_1 5_555 55_5 yes C(12) C(11) P(1) C(17) -173(1) 0_555 75_1 5_555 55_5 yes C(12) C(11) P(1) C(25) 72(2) 0_555 75_1 5_555 55_5 yes C(12) C(11) C(16) C(15) -3(4) 0_555 75_1 5_555 55_5 yes C(12) C(13) C(14) C(15) 0(5) 0_555 75_1 5_555 55_5 yes C(13) C(12) C(11) C(16) 0(3) 0_555 75_1 5_555 55_5 yes C(13) C(14) C(15) C(16) -4(6) 0_555 75_1 5_555 55_5 yes C(16) C(11) P(1) C(17) 9(2) 0_555 75_1 5_555 55_5 yes C(16) C(11) P(1) C(25) -103(2) 0_555 75_1 5_555 55_5 yes C(17) P(1) Rh(1) C(33) -172(1) 0_555 75_1 5_555 55_5 yes C(17) P(1) Rh(1) C(36) 97(1) 0_555 75_1 5_555 55_5 yes C(17) P(1) C(25) C(26) -52(2) 0_555 75_1 5_555 55_5 yes C(17) P(1) C(25) C(30) 126(1) 0_555 75_1 5_555 55_5 yes C(17) C(18) O(1) C(23) -162(2) 0_555 75_1 5_555 55_5 yes C(17) C(18) C(19) C(20) 2(4) 0_555 75_1 5_555 55_5 yes C(17) C(22) O(2) C(24) 161(2) 0_555 75_1 5_555 55_5 yes C(17) C(22) C(21) C(20) 3(4) 0_555 75_1 5_555 55_5 yes C(18) C(17) P(1) C(25) 162(1) 0_555 75_1 5_555 55_5 yes C(18) C(17) C(22) C(21) -6(3) 0_555 75_1 5_555 55_5 yes C(18) C(19) C(20) C(21) -6(5) 0_555 75_1 5_555 55_5 yes C(19) C(18) O(1) C(23) 20(4) 0_555 75_1 5_555 55_5 yes C(19) C(18) C(17) C(22) 3(3) 0_555 75_1 5_555 55_5 yes C(19) C(20) C(21) C(22) 2(4) 0_555 75_1 5_555 55_5 yes C(21) C(22) O(2) C(24) -18(3) 0_555 75_1 5_555 55_5 yes C(22) C(17) P(1) C(25) -22(2) 0_555 75_1 5_555 55_5 yes C(25) P(1) Rh(1) C(33) -45(1) 0_555 75_1 5_555 55_5 yes C(25) P(1) Rh(1) C(36) -135(1) 0_555 75_1 5_555 55_5 yes C(25) C(26) O(3) C(31) -157(2) 0_555 75_1 5_555 55_5 yes C(25) C(26) C(27) C(28) 0(3) 0_555 75_1 5_555 55_5 yes C(25) C(30) O(4) C(32) 80(2) 0_555 75_1 5_555 55_5 yes C(25) C(30) C(29) C(28) -1(3) 0_555 75_1 5_555 55_5 yes C(26) C(25) C(30) C(29) -1(3) 0_555 75_1 5_555 55_5 yes C(26) C(27) C(28) C(29) -3(4) 0_555 75_1 5_555 55_5 yes C(27) C(26) O(3) C(31) 22(3) 0_555 75_1 5_555 55_5 yes C(27) C(26) C(25) C(30) 1(3) 0_555 75_1 5_555 55_5 yes C(27) C(28) C(29) C(30) 3(4) 0_555 75_1 5_555 55_5 yes C(29) C(30) O(4) C(32) -101(2) 0_555 75_1 5_555 55_5 yes C(30) O(4) C(32) C(33) -104(2) 0_555 75_1 5_555 55_5 yes C(32) C(33) Rh(1) C(36) 152(2) 0_555 75_1 5_555 55_5 yes C(33) C(34) O(6) C(35) 176(2) 0_555 75_1 5_555 55_5 yes C(34) C(33) Rh(1) C(36) -32(2) 0_555 75_1 5_555 55_5 yes C(34) C(33) Rh(1) C(36) -32(2) 0_555 75_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(35) 3.28(4) . 1_556 ? F(1) C(31) 3.53(4) . 4_655 ? F(2) C(19) 3.45(3) . 3_556 ? F(2) C(1) 3.49(4) . . ? F(2) C(5) 3.57(3) . . ? F(3) C(8) 3.22(4) . . ? F(3) C(3) 3.35(3) . . ? F(3) C(2) 3.36(3) . . ? F(3) C(7) 3.37(4) . . ? F(3) C(31) 3.54(4) . 4_655 ? F(4) C(19) 3.52(3) . 3_556 ? F(4) C(23) 3.53(4) . 3_556 ? F(4) C(9) 3.58(4) . 3_656 ? F(5) C(27) 3.33(3) . 4_655 ? F(5) C(10) 3.45(4) . 3_656 ? F(5) C(20) 3.47(4) . 1_655 ? F(5) C(21) 3.50(3) . 1_655 ? F(6) C(7) 3.38(4) . . ? F(6) C(2) 3.48(4) . . ? F(6) C(6) 3.49(4) . . ? F(6) C(1) 3.56(4) . . ? O(7) O(7) 2.82(4) . 3_555 ? O(7) C(13) 3.46(3) . 3_555 ? O(7) C(14) 3.47(4) . 3_555 ? C(24) C(27) 3.54(4) . 4_555 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_12b [Cp*RhCl(BDMPP-P,O)(EtOOCC=CCOOEt)] _database_code_CSD 169064 _audit_creation_date 'Thu Jul 26 16:31:40 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C39 H45 Cl O8 P Rh ' _chemical_formula_moiety 'C39 H45 Cl O8 P Rh ' _chemical_formula_weight 811.11 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 12.031(7) _cell_length_b 17.48(1) _cell_length_c 18.152(4) _cell_angle_alpha 90 _cell_angle_beta 99.39(3) _cell_angle_gamma 90 _cell_volume 3766(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.2 _cell_measurement_theta_max 12.4 _cell_measurement_temperature 301.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.430 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.616 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.935 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 7217 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9997 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 1.07 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6623 _reflns_number_gt 3189 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0582 _refine_ls_wR_factor_ref 0.0717 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3189 _refine_ls_number_parameters 451 _refine_ls_goodness_of_fit_ref 1.421 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_shift/su_max 0.0608 _refine_diff_density_max 0.52 _refine_diff_density_min -0.53 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh -0.01630(7) 0.09605(6) 0.24986(5) 0.0270(2) Uani 1.00 d . . . Cl(1) Cl -0.0928(3) 0.1244(2) 0.1222(2) 0.0458(10) Uani 1.00 d . . . P(1) P 0.1640(2) 0.1434(2) 0.2429(2) 0.0276(9) Uani 1.00 d . . . O(1) O 0.1546(8) 0.0437(6) 0.1171(5) 0.053(3) Uani 1.00 d . . . O(2) O 0.3539(8) 0.0709(5) 0.3601(5) 0.054(3) Uani 1.00 d . . . O(3) O 0.3925(7) 0.2072(5) 0.2615(5) 0.049(3) Uani 1.00 d . . . O(4) O 0.0775(6) 0.1991(4) 0.3901(4) 0.033(2) Uani 1.00 d . . . O(5) O -0.1371(8) 0.3399(6) 0.3517(6) 0.069(4) Uani 1.00 d . . . O(6) O 0.0030(8) 0.3196(5) 0.4464(5) 0.053(3) Uani 1.00 d . . . O(7) O -0.2588(7) 0.2109(6) 0.2459(6) 0.065(4) Uani 1.00 d . . . O(8) O -0.1503(6) 0.2922(5) 0.1947(5) 0.047(3) Uani 1.00 d . . . C(1) C -0.079(1) -0.0252(7) 0.2327(7) 0.039(4) Uani 1.00 d . . . C(2) C -0.1579(9) 0.0210(7) 0.2637(7) 0.035(4) Uani 1.00 d . . . C(3) C -0.109(1) 0.0459(7) 0.3355(7) 0.035(4) Uani 1.00 d . . . C(4) C 0.0073(10) 0.0179(7) 0.3466(7) 0.038(4) Uani 1.00 d . . . C(5) C 0.0229(10) -0.0297(8) 0.2835(7) 0.036(4) Uani 1.00 d . . . C(6) C -0.101(1) -0.0659(8) 0.1601(7) 0.056(5) Uani 1.00 d . . . C(7) C -0.278(1) 0.0317(9) 0.2293(8) 0.057(5) Uani 1.00 d . . . C(8) C -0.166(1) 0.0887(9) 0.3894(7) 0.054(4) Uani 1.00 d . . . C(9) C 0.090(1) 0.0224(8) 0.4182(7) 0.052(5) Uani 1.00 d . . . C(10) C 0.119(1) -0.0809(8) 0.2830(9) 0.058(5) Uani 1.00 d . . . C(11) C 0.1731(10) 0.2078(7) 0.1612(6) 0.034(4) Uani 1.00 d . . . C(12) C 0.098(1) 0.2660(8) 0.1482(8) 0.044(4) Uani 1.00 d . . . C(13) C 0.101(1) 0.3172(9) 0.0906(9) 0.060(5) Uani 1.00 d . . . C(14) C 0.179(1) 0.3098(9) 0.0440(8) 0.063(5) Uani 1.00 d . . . C(15) C 0.253(1) 0.2525(10) 0.0569(9) 0.072(6) Uani 1.00 d . . . C(16) C 0.253(1) 0.2009(8) 0.1154(8) 0.055(5) Uani 1.00 d . . . C(17) C 0.2631(9) 0.0637(7) 0.2347(6) 0.032(3) Uani 1.00 d . . . C(18) C 0.248(1) 0.0226(8) 0.1676(7) 0.043(4) Uani 1.00 d . . . C(19) C 0.319(1) -0.0382(9) 0.1548(9) 0.067(6) Uani 1.00 d . . . C(20) C 0.407(1) -0.0552(9) 0.2118(9) 0.063(5) Uani 1.00 d . . . C(21) C 0.422(1) -0.0192(8) 0.2801(9) 0.053(5) Uani 1.00 d . . . C(22) C 0.349(1) 0.0380(7) 0.2919(8) 0.042(4) Uani 1.00 d . . . C(23) C 0.144(1) 0.021(1) 0.0416(9) 0.087(7) Uani 1.00 d . . . C(24) C 0.445(2) 0.055(1) 0.4176(10) 0.098(7) Uani 1.00 d . . . C(25) C 0.2342(9) 0.2043(6) 0.3209(6) 0.027(3) Uani 1.00 d . . . C(26) C 0.3486(9) 0.2281(7) 0.3234(7) 0.039(4) Uani 1.00 d . . . C(27) C 0.4074(10) 0.2656(7) 0.3825(7) 0.040(4) Uani 1.00 d . . . C(28) C 0.357(1) 0.2807(8) 0.4437(8) 0.051(5) Uani 1.00 d . . . C(29) C 0.247(1) 0.2629(7) 0.4445(7) 0.043(4) Uani 1.00 d . . . C(30) C 0.1858(9) 0.2229(7) 0.3836(6) 0.031(3) Uani 1.00 d . . . C(31) C 0.512(1) 0.214(1) 0.2660(9) 0.073(6) Uani 1.00 d . . . C(32) C -0.0127(9) 0.2341(7) 0.3451(7) 0.034(4) Uani 1.00 d . . . C(33) C -0.057(1) 0.3040(7) 0.3792(8) 0.042(4) Uani 1.00 d . . . C(34) C -0.030(1) 0.3870(9) 0.4847(9) 0.074(6) Uani 1.00 d . . . C(35) C 0.042(2) 0.391(1) 0.559(1) 0.101(8) Uani 1.00 d . . . C(36) C -0.0611(9) 0.2010(7) 0.2809(7) 0.031(4) Uani 1.00 d . . . C(37) C -0.169(1) 0.2343(7) 0.2404(7) 0.039(4) Uani 1.00 d . . . C(38) C -0.254(1) 0.3216(9) 0.1525(9) 0.063(5) Uani 1.00 d . . . C(39) C -0.218(1) 0.3800(10) 0.1004(9) 0.081(6) Uani 1.00 d . . . H(1) H -0.1755 -0.0543 0.1345 0.0633 Uiso 1.00 calc . . . H(2) H -0.0487 -0.0510 0.1278 0.0633 Uiso 1.00 calc . . . H(3) H -0.0957 -0.1204 0.1663 0.0633 Uiso 1.00 calc . . . H(4) H -0.2971 0.0859 0.2231 0.0673 Uiso 1.00 calc . . . H(5) H -0.2913 0.0104 0.1790 0.0673 Uiso 1.00 calc . . . H(6) H -0.3284 0.0089 0.2569 0.0673 Uiso 1.00 calc . . . H(7) H -0.1126 0.0999 0.4357 0.0658 Uiso 1.00 calc . . . H(8) H -0.1935 0.1375 0.3705 0.0658 Uiso 1.00 calc . . . H(9) H -0.2259 0.0606 0.4038 0.0658 Uiso 1.00 calc . . . H(10) H 0.0991 -0.0265 0.4422 0.0647 Uiso 1.00 calc . . . H(11) H 0.1623 0.0397 0.4098 0.0647 Uiso 1.00 calc . . . H(12) H 0.0640 0.0577 0.4528 0.0647 Uiso 1.00 calc . . . H(13) H 0.0987 -0.1339 0.2849 0.0655 Uiso 1.00 calc . . . H(14) H 0.1532 -0.0741 0.2387 0.0655 Uiso 1.00 calc . . . H(15) H 0.1787 -0.0720 0.3253 0.0655 Uiso 1.00 calc . . . H(16) H 0.0416 0.2716 0.1817 0.0561 Uiso 1.00 calc . . . H(17) H 0.0485 0.3602 0.0839 0.0751 Uiso 1.00 calc . . . H(18) H 0.1820 0.3426 0.0016 0.0729 Uiso 1.00 calc . . . H(19) H 0.3151 0.2458 0.0280 0.0824 Uiso 1.00 calc . . . H(20) H 0.3106 0.1597 0.1259 0.0635 Uiso 1.00 calc . . . H(21) H 0.3071 -0.0682 0.1085 0.0787 Uiso 1.00 calc . . . H(22) H 0.4615 -0.0961 0.2040 0.0719 Uiso 1.00 calc . . . H(23) H 0.4827 -0.0343 0.3196 0.0603 Uiso 1.00 calc . . . H(24) H 0.0787 0.0389 0.0134 0.0986 Uiso 1.00 calc . . . H(25) H 0.2091 0.0389 0.0213 0.0986 Uiso 1.00 calc . . . H(26) H 0.1463 -0.0345 0.0394 0.0986 Uiso 1.00 calc . . . H(27) H 0.4493 0.0018 0.4288 0.1075 Uiso 1.00 calc . . . H(28) H 0.5143 0.0709 0.4031 0.1075 Uiso 1.00 calc . . . H(29) H 0.4360 0.0824 0.4621 0.1075 Uiso 1.00 calc . . . H(30) H 0.4843 0.2813 0.3812 0.0482 Uiso 1.00 calc . . . H(31) H 0.4025 0.3041 0.4878 0.0607 Uiso 1.00 calc . . . H(32) H 0.2076 0.2773 0.4857 0.0504 Uiso 1.00 calc . . . H(33) H 0.5491 0.1817 0.3063 0.0818 Uiso 1.00 calc . . . H(34) H 0.5353 0.1965 0.2211 0.0818 Uiso 1.00 calc . . . H(35) H 0.5359 0.2647 0.2758 0.0818 Uiso 1.00 calc . . . H(36) H -0.0214 0.4328 0.4556 0.0883 Uiso 1.00 calc . . . H(37) H -0.1087 0.3842 0.4892 0.0883 Uiso 1.00 calc . . . H(38) H 0.0327 0.3459 0.5865 0.1152 Uiso 1.00 calc . . . H(39) H 0.1194 0.3952 0.5530 0.1152 Uiso 1.00 calc . . . H(40) H 0.0232 0.4344 0.5863 0.1152 Uiso 1.00 calc . . . H(41) H -0.2980 0.2805 0.1235 0.0778 Uiso 1.00 calc . . . H(42) H -0.3034 0.3428 0.1836 0.0778 Uiso 1.00 calc . . . H(43) H -0.1756 0.4188 0.1300 0.0908 Uiso 1.00 calc . . . H(44) H -0.1707 0.3566 0.0697 0.0908 Uiso 1.00 calc . . . H(45) H -0.2806 0.4029 0.0701 0.0908 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.0232(4) 0.0314(5) 0.0261(4) -0.0011(5) 0.0029(3) 0.0045(6) Cl(1) 0.048(2) 0.056(2) 0.030(2) -0.001(2) -0.003(1) 0.011(2) P(1) 0.025(2) 0.031(2) 0.028(2) 0.000(1) 0.007(1) 0.002(1) O(1) 0.054(6) 0.064(7) 0.038(6) -0.001(5) 0.005(5) -0.014(5) O(2) 0.062(6) 0.055(7) 0.039(6) 0.017(5) -0.011(5) -0.002(5) O(3) 0.029(5) 0.069(7) 0.052(6) -0.005(5) 0.011(4) -0.013(5) O(4) 0.031(4) 0.035(5) 0.034(5) 0.002(4) 0.009(4) 0.002(4) O(5) 0.069(7) 0.056(7) 0.079(8) 0.036(6) 0.009(6) 0.002(6) O(6) 0.065(6) 0.041(6) 0.053(6) 0.010(5) 0.011(5) -0.021(5) O(7) 0.025(5) 0.071(8) 0.101(8) 0.000(5) 0.016(5) 0.030(6) O(8) 0.028(5) 0.052(7) 0.061(6) 0.009(4) 0.008(4) 0.003(5) C(1) 0.043(8) 0.037(9) 0.037(8) -0.010(6) 0.007(6) -0.003(7) C(2) 0.028(7) 0.029(8) 0.048(8) -0.007(5) 0.009(6) 0.009(6) C(3) 0.045(8) 0.032(8) 0.028(7) -0.004(6) 0.004(6) 0.005(6) C(4) 0.040(7) 0.033(8) 0.037(8) -0.007(6) 0.001(6) 0.016(6) C(5) 0.034(7) 0.043(8) 0.034(7) -0.002(6) 0.009(6) 0.005(6) C(6) 0.072(10) 0.06(1) 0.033(8) -0.013(8) 0.010(7) -0.003(7) C(7) 0.032(8) 0.08(1) 0.06(1) -0.010(7) -0.004(7) 0.001(9) C(8) 0.068(9) 0.053(10) 0.049(8) -0.001(8) 0.033(7) 0.013(8) C(9) 0.057(9) 0.06(1) 0.034(8) -0.008(8) -0.005(6) 0.010(7) C(10) 0.046(8) 0.05(1) 0.08(1) 0.009(7) 0.004(7) 0.002(8) C(11) 0.035(7) 0.041(8) 0.027(7) -0.003(6) 0.005(5) 0.008(6) C(12) 0.037(7) 0.040(9) 0.060(10) 0.015(6) 0.018(7) 0.017(7) C(13) 0.055(9) 0.05(1) 0.07(1) 0.014(8) 0.021(8) 0.031(9) C(14) 0.08(1) 0.05(1) 0.056(10) 0.011(9) 0.020(8) 0.030(8) C(15) 0.10(1) 0.08(1) 0.05(1) 0.00(1) 0.054(9) 0.017(9) C(16) 0.042(8) 0.06(1) 0.06(1) 0.009(7) 0.020(7) 0.008(8) C(17) 0.035(7) 0.031(7) 0.032(7) -0.002(5) 0.011(5) -0.005(6) C(18) 0.037(8) 0.047(9) 0.048(9) -0.005(6) 0.020(6) -0.004(7) C(19) 0.06(1) 0.06(1) 0.08(1) -0.004(8) 0.032(9) -0.036(10) C(20) 0.07(1) 0.05(1) 0.07(1) 0.030(9) 0.024(9) -0.008(9) C(21) 0.045(9) 0.047(10) 0.06(1) 0.016(7) -0.003(7) 0.003(8) C(22) 0.036(7) 0.034(8) 0.051(9) 0.018(6) -0.006(6) 0.005(7) C(23) 0.08(1) 0.14(2) 0.042(10) 0.00(1) 0.004(8) -0.05(1) C(24) 0.11(1) 0.10(2) 0.06(1) 0.03(1) -0.05(1) 0.00(1) C(25) 0.025(6) 0.025(7) 0.030(7) 0.001(5) 0.004(5) -0.003(5) C(26) 0.028(7) 0.027(7) 0.059(9) 0.007(5) 0.004(6) 0.000(7) C(27) 0.030(7) 0.037(8) 0.049(8) -0.008(6) -0.005(6) -0.012(7) C(28) 0.046(8) 0.06(1) 0.041(9) -0.013(7) -0.003(7) -0.012(8) C(29) 0.064(9) 0.038(8) 0.029(7) 0.005(7) 0.010(6) -0.006(6) C(30) 0.036(7) 0.024(7) 0.031(7) 0.003(5) 0.004(5) 0.004(5) C(31) 0.039(9) 0.10(1) 0.08(1) 0.007(9) 0.021(8) -0.02(1) C(32) 0.033(7) 0.032(8) 0.043(8) 0.015(6) 0.018(6) 0.019(6) C(33) 0.057(9) 0.025(8) 0.048(9) 0.008(7) 0.022(7) 0.012(7) C(34) 0.11(1) 0.05(1) 0.07(1) 0.008(9) 0.05(1) -0.012(9) C(35) 0.13(2) 0.09(2) 0.08(1) 0.02(1) 0.01(1) -0.06(1) C(36) 0.029(6) 0.031(8) 0.034(7) 0.007(5) 0.010(5) 0.014(6) C(37) 0.038(8) 0.034(8) 0.043(8) 0.013(6) 0.006(6) 0.006(7) C(38) 0.045(9) 0.07(1) 0.07(1) 0.008(8) -0.009(7) 0.015(9) C(39) 0.10(1) 0.08(1) 0.06(1) 0.016(10) -0.015(9) 0.020(9) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) Cl(1) 2.402(3) . . yes Rh(1) P(1) 2.344(3) . . yes Rh(1) C(1) 2.25(1) . . yes Rh(1) C(2) 2.20(1) . . yes Rh(1) C(3) 2.24(1) . . yes Rh(1) C(4) 2.21(1) . . yes Rh(1) C(5) 2.31(1) . . yes Rh(1) C(36) 2.02(1) . . yes P(1) C(11) 1.88(1) . . yes P(1) C(17) 1.86(1) . . yes P(1) C(25) 1.86(1) . . yes O(1) C(18) 1.38(1) . . yes O(1) C(23) 1.41(2) . . yes O(2) C(22) 1.36(1) . . yes O(2) C(24) 1.42(2) . . yes O(3) C(26) 1.37(1) . . yes O(3) C(31) 1.43(2) . . yes O(4) C(30) 1.39(1) . . yes O(4) C(32) 1.39(1) . . yes O(5) C(33) 1.19(1) . . yes O(6) C(33) 1.34(2) . . yes O(6) C(34) 1.45(2) . . yes O(7) C(37) 1.17(1) . . yes O(8) C(37) 1.35(1) . . yes O(8) C(38) 1.45(1) . . yes C(1) C(2) 1.43(2) . . yes C(1) C(5) 1.41(2) . . yes C(1) C(6) 1.48(2) . . yes C(2) C(3) 1.41(2) . . yes C(2) C(7) 1.49(2) . . yes C(3) C(4) 1.47(2) . . yes C(3) C(8) 1.48(2) . . yes C(4) C(5) 1.45(2) . . yes C(4) C(9) 1.50(2) . . yes C(5) C(10) 1.47(2) . . yes C(11) C(12) 1.36(2) . . yes C(11) C(16) 1.37(2) . . yes C(12) C(13) 1.38(2) . . yes C(13) C(14) 1.37(2) . . yes C(14) C(15) 1.33(2) . . yes C(15) C(16) 1.39(2) . . yes C(17) C(18) 1.40(2) . . yes C(17) C(22) 1.42(2) . . yes C(18) C(19) 1.40(2) . . yes C(19) C(20) 1.39(2) . . yes C(20) C(21) 1.38(2) . . yes C(21) C(22) 1.37(2) . . yes C(25) C(26) 1.43(1) . . yes C(25) C(30) 1.40(1) . . yes C(26) C(27) 1.35(2) . . yes C(27) C(28) 1.37(2) . . yes C(28) C(29) 1.36(2) . . yes C(29) C(30) 1.41(2) . . yes C(32) C(33) 1.51(2) . . yes C(32) C(36) 1.35(2) . . yes C(34) C(35) 1.47(2) . . yes C(36) C(37) 1.50(2) . . yes C(38) C(39) 1.50(2) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Rh(1) P(1) 95.0(1) . . 0_555 yes Cl(1) Rh(1) C(1) 89.7(3) . . 0_555 yes Cl(1) Rh(1) C(2) 93.0(3) . . 0_555 yes Cl(1) Rh(1) C(3) 126.5(3) . . 0_555 yes Cl(1) Rh(1) C(4) 151.1(3) . . 0_555 yes Cl(1) Rh(1) C(5) 118.8(3) . . 0_555 yes Cl(1) Rh(1) C(36) 90.2(3) . . 0_555 yes P(1) Rh(1) C(1) 128.0(3) . . 0_555 yes P(1) Rh(1) C(2) 163.4(3) . . 0_555 yes P(1) Rh(1) C(3) 138.4(3) . . 0_555 yes P(1) Rh(1) C(4) 105.1(3) . . 0_555 yes P(1) Rh(1) C(5) 101.5(3) . . 0_555 yes P(1) Rh(1) C(36) 89.2(3) . . 0_555 yes C(1) Rh(1) C(2) 37.5(4) . . 0_555 yes C(1) Rh(1) C(3) 62.2(4) . . 0_555 yes C(1) Rh(1) C(4) 61.6(5) . . 0_555 yes C(1) Rh(1) C(5) 36.0(4) . . 0_555 yes C(1) Rh(1) C(36) 142.7(4) . . 0_555 yes C(2) Rh(1) C(3) 37.0(4) . . 0_555 yes C(2) Rh(1) C(4) 62.6(4) . . 0_555 yes C(2) Rh(1) C(5) 62.0(4) . . 0_555 yes C(2) Rh(1) C(36) 105.3(4) . . 0_555 yes C(3) Rh(1) C(4) 38.6(4) . . 0_555 yes C(3) Rh(1) C(5) 63.0(4) . . 0_555 yes C(3) Rh(1) C(36) 88.6(4) . . 0_555 yes C(4) Rh(1) C(5) 37.4(4) . . 0_555 yes C(4) Rh(1) C(36) 110.3(5) . . 0_555 yes C(5) Rh(1) C(36) 147.5(4) . . 0_555 yes Rh(1) P(1) C(11) 115.3(4) . . 0_555 yes Rh(1) P(1) C(17) 110.6(4) . . 0_555 yes Rh(1) P(1) C(25) 118.1(4) . . 0_555 yes C(11) P(1) C(17) 105.4(5) . . 0_555 yes C(11) P(1) C(25) 100.3(5) . . 0_555 yes C(17) P(1) C(25) 105.9(5) . . 0_555 yes C(18) O(1) C(23) 120(1) . . 0_555 yes C(22) O(2) C(24) 119(1) . . 0_555 yes C(26) O(3) C(31) 116(1) . . 0_555 yes C(30) O(4) C(32) 118.0(9) . . 0_555 yes C(33) O(6) C(34) 116(1) . . 0_555 yes C(37) O(8) C(38) 112.0(10) . . 0_555 yes Rh(1) C(1) C(2) 69.1(7) . . 0_555 yes Rh(1) C(1) C(5) 74.2(8) . . 0_555 yes Rh(1) C(1) C(6) 125.5(9) . . 0_555 yes C(2) C(1) C(5) 109(1) . . 0_555 yes C(2) C(1) C(6) 125(1) . . 0_555 yes C(5) C(1) C(6) 124(1) . . 0_555 yes Rh(1) C(2) C(1) 73.5(7) . . 0_555 yes Rh(1) C(2) C(3) 73.1(7) . . 0_555 yes Rh(1) C(2) C(7) 126.4(9) . . 0_555 yes C(1) C(2) C(3) 109(1) . . 0_555 yes C(1) C(2) C(7) 124(1) . . 0_555 yes C(3) C(2) C(7) 125(1) . . 0_555 yes Rh(1) C(3) C(2) 69.9(7) . . 0_555 yes Rh(1) C(3) C(4) 69.5(6) . . 0_555 yes Rh(1) C(3) C(8) 126.6(9) . . 0_555 yes C(2) C(3) C(4) 105(1) . . 0_555 yes C(2) C(3) C(8) 126(1) . . 0_555 yes C(4) C(3) C(8) 127(1) . . 0_555 yes Rh(1) C(4) C(3) 71.9(7) . . 0_555 yes Rh(1) C(4) C(5) 75.2(7) . . 0_555 yes Rh(1) C(4) C(9) 129.5(9) . . 0_555 yes C(3) C(4) C(5) 109(1) . . 0_555 yes C(3) C(4) C(9) 125(1) . . 0_555 yes C(5) C(4) C(9) 124(1) . . 0_555 yes Rh(1) C(5) C(1) 69.9(8) . . 0_555 yes Rh(1) C(5) C(4) 67.4(7) . . 0_555 yes Rh(1) C(5) C(10) 135.0(9) . . 0_555 yes C(1) C(5) C(4) 105(1) . . 0_555 yes C(1) C(5) C(10) 129(1) . . 0_555 yes C(4) C(5) C(10) 124(1) . . 0_555 yes P(1) C(11) C(12) 117.7(9) . . 0_555 yes P(1) C(11) C(16) 124(1) . . 0_555 yes C(12) C(11) C(16) 118(1) . . 0_555 yes C(11) C(12) C(13) 121(1) . . 0_555 yes C(12) C(13) C(14) 120(1) . . 0_555 yes C(13) C(14) C(15) 117(1) . . 0_555 yes C(14) C(15) C(16) 122(1) . . 0_555 yes C(11) C(16) C(15) 119(1) . . 0_555 yes P(1) C(17) C(18) 117.6(9) . . 0_555 yes P(1) C(17) C(22) 125.7(9) . . 0_555 yes C(18) C(17) C(22) 116(1) . . 0_555 yes O(1) C(18) C(17) 114(1) . . 0_555 yes O(1) C(18) C(19) 122(1) . . 0_555 yes C(17) C(18) C(19) 122(1) . . 0_555 yes C(18) C(19) C(20) 116(1) . . 0_555 yes C(19) C(20) C(21) 122(1) . . 0_555 yes C(20) C(21) C(22) 118(1) . . 0_555 yes O(2) C(22) C(17) 116(1) . . 0_555 yes O(2) C(22) C(21) 121(1) . . 0_555 yes C(17) C(22) C(21) 121(1) . . 0_555 yes P(1) C(25) C(26) 120.4(9) . . 0_555 yes P(1) C(25) C(30) 123.7(8) . . 0_555 yes C(26) C(25) C(30) 115(1) . . 0_555 yes O(3) C(26) C(25) 113(1) . . 0_555 yes O(3) C(26) C(27) 123(1) . . 0_555 yes C(25) C(26) C(27) 122(1) . . 0_555 yes C(26) C(27) C(28) 119(1) . . 0_555 yes C(27) C(28) C(29) 121(1) . . 0_555 yes C(28) C(29) C(30) 119(1) . . 0_555 yes O(4) C(30) C(25) 121(1) . . 0_555 yes O(4) C(30) C(29) 117(1) . . 0_555 yes C(25) C(30) C(29) 121(1) . . 0_555 yes O(4) C(32) C(33) 114(1) . . 0_555 yes O(4) C(32) C(36) 120(1) . . 0_555 yes C(33) C(32) C(36) 124(1) . . 0_555 yes O(5) C(33) O(6) 123(1) . . 0_555 yes O(5) C(33) C(32) 124(1) . . 0_555 yes O(6) C(33) C(32) 111(1) . . 0_555 yes O(6) C(34) C(35) 108(1) . . 0_555 yes Rh(1) C(36) C(32) 122.4(9) . . 0_555 yes Rh(1) C(36) C(37) 117.7(9) . . 0_555 yes C(32) C(36) C(37) 118(1) . . 0_555 yes O(7) C(37) O(8) 124(1) . . 0_555 yes O(7) C(37) C(36) 123(1) . . 0_555 yes O(8) C(37) C(36) 111(1) . . 0_555 yes O(8) C(38) C(39) 104(1) . . 0_555 yes #------------------------------------------------------------------------------ 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 Rh(1) P(1) C(11) C(12) 49(1) 0_555 4_1 5_555 55_5 yes Rh(1) P(1) C(11) C(16) -132(1) 0_555 4_1 5_555 55_5 yes Rh(1) P(1) C(17) C(18) 69.9(10) 0_555 4_1 5_555 55_5 yes Rh(1) P(1) C(17) C(22) -106(1) 0_555 4_1 5_555 55_5 yes Rh(1) P(1) C(25) C(26) 173.5(8) 0_555 4_1 5_555 55_5 yes Rh(1) P(1) C(25) C(30) 0(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(1) C(2) C(3) -64.7(8) 0_555 4_1 5_555 55_5 yes Rh(1) C(1) C(2) C(7) 123(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(1) C(5) C(4) 58.0(8) 0_555 4_1 5_555 55_5 yes Rh(1) C(1) C(5) C(10) -132(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(2) C(1) C(5) 63.5(9) 0_555 4_1 5_555 55_5 yes Rh(1) C(2) C(1) C(6) -119(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(2) C(3) C(4) -60.8(8) 0_555 4_1 5_555 55_5 yes Rh(1) C(2) C(3) C(8) 121(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(3) C(2) C(1) 64.9(8) 0_555 4_1 5_555 55_5 yes Rh(1) C(3) C(2) C(7) -123(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(3) C(4) C(5) -66.6(8) 0_555 4_1 5_555 55_5 yes Rh(1) C(3) C(4) C(9) 126(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(4) C(3) C(2) 61.1(8) 0_555 4_1 5_555 55_5 yes Rh(1) C(4) C(3) C(8) -121(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(4) C(5) C(1) -59.6(9) 0_555 4_1 5_555 55_5 yes Rh(1) C(4) C(5) C(10) 129(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(5) C(1) C(2) -60.3(9) 0_555 4_1 5_555 55_5 yes Rh(1) C(5) C(1) C(6) 122(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(5) C(4) C(3) 64.4(8) 0_555 4_1 5_555 55_5 yes Rh(1) C(5) C(4) C(9) -128(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(36) C(32) O(4) 5(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(36) C(32) C(33) -166.8(9) 0_555 4_1 5_555 55_5 yes Rh(1) C(36) C(37) O(7) 69(1) 0_555 4_1 5_555 55_5 yes Rh(1) C(36) C(37) O(8) -108(1) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) P(1) C(11) 17.3(5) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) P(1) C(17) -102.2(4) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) P(1) C(25) 135.7(4) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(1) C(2) -95.3(7) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(1) C(5) 145.9(7) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(1) C(6) 24(1) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(2) C(1) 85.6(7) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(2) C(3) -157.2(7) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(2) C(7) -35(1) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(3) C(2) 28.8(8) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(3) C(4) 144.9(6) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(3) C(8) -92(1) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(4) C(3) -72(1) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(4) C(5) 43(1) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(4) C(9) 165.6(9) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(5) C(1) -39.8(8) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(5) C(4) -157.7(6) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(5) C(10) 86(1) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(36) C(32) -159.0(9) 0_555 4_1 5_555 55_5 yes Cl(1) Rh(1) C(36) C(37) 35.7(9) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(1) C(2) 168.6(6) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(1) C(5) 49.7(8) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(1) C(6) -71(1) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(2) C(1) -33(1) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(2) C(3) 84(1) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(2) C(7) -154.2(9) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(3) C(2) -154.7(6) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(3) C(4) -38.7(9) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(3) C(8) 83(1) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(4) C(3) 154.6(6) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(4) C(5) -89.2(6) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(4) C(9) 32(1) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(5) C(1) -142.1(7) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(5) C(4) 100.0(6) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(5) C(10) -16(1) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(36) C(32) -64.0(9) 0_555 4_1 5_555 55_5 yes P(1) Rh(1) C(36) C(37) 130.8(9) 0_555 4_1 5_555 55_5 yes P(1) C(11) C(12) C(13) 178(1) 0_555 4_1 5_555 55_5 yes P(1) C(11) C(16) C(15) -179(1) 0_555 4_1 5_555 55_5 yes P(1) C(17) C(18) O(1) -4(1) 0_555 4_1 5_555 55_5 yes P(1) C(17) C(18) C(19) 179(1) 0_555 4_1 5_555 55_5 yes P(1) C(17) C(22) O(2) 5(1) 0_555 4_1 5_555 55_5 yes P(1) C(17) C(22) C(21) -177(1) 0_555 4_1 5_555 55_5 yes P(1) C(25) C(26) O(3) 5(1) 0_555 4_1 5_555 55_5 yes P(1) C(25) C(26) C(27) -172(1) 0_555 4_1 5_555 55_5 yes P(1) C(25) C(30) O(4) -2(1) 0_555 4_1 5_555 55_5 yes P(1) C(25) C(30) C(29) 173.5(9) 0_555 4_1 5_555 55_5 yes O(1) C(18) C(17) C(22) 172(1) 0_555 4_1 5_555 55_5 yes O(1) C(18) C(19) C(20) -177(1) 0_555 4_1 5_555 55_5 yes O(2) C(22) C(17) C(18) -171(1) 0_555 4_1 5_555 55_5 yes O(2) C(22) C(21) C(20) 174(1) 0_555 4_1 5_555 55_5 yes O(3) C(26) C(25) C(30) 178(1) 0_555 4_1 5_555 55_5 yes O(3) C(26) C(27) C(28) -176(1) 0_555 4_1 5_555 55_5 yes O(4) C(30) C(25) C(26) -176.1(10) 0_555 4_1 5_555 55_5 yes O(4) C(30) C(29) C(28) 173(1) 0_555 4_1 5_555 55_5 yes O(4) C(32) C(33) O(5) -175(1) 0_555 4_1 5_555 55_5 yes O(4) C(32) C(33) O(6) 1(1) 0_555 4_1 5_555 55_5 yes O(4) C(32) C(36) C(37) 170.4(10) 0_555 4_1 5_555 55_5 yes O(5) C(33) O(6) C(34) -3(1) 0_555 4_1 5_555 55_5 yes O(5) C(33) C(32) C(36) -3(2) 0_555 4_1 5_555 55_5 yes O(6) C(33) C(32) C(36) 174(1) 0_555 4_1 5_555 55_5 yes O(7) C(37) O(8) C(38) 0(1) 0_555 4_1 5_555 55_5 yes O(7) C(37) C(36) C(32) -96(1) 0_555 4_1 5_555 55_5 yes O(8) C(37) C(36) C(32) 85(1) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) P(1) C(11) 110.8(6) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) P(1) C(17) -8.6(6) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) P(1) C(25) -130.8(6) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(2) C(3) 117(1) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(2) C(7) -121(1) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(3) C(2) -37.7(7) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(3) C(4) 78.4(8) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(3) C(8) -159(1) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(4) C(3) -80.1(7) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(4) C(5) 36.2(6) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(4) C(9) 158(1) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(5) C(4) -117(1) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(5) C(10) 125(1) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(36) C(32) 111(1) 0_555 4_1 5_555 55_5 yes C(1) Rh(1) C(36) C(37) -53(1) 0_555 4_1 5_555 55_5 yes C(1) C(2) Rh(1) C(3) -117(1) 0_555 4_1 5_555 55_5 yes C(1) C(2) Rh(1) C(4) -78.1(8) 0_555 4_1 5_555 55_5 yes C(1) C(2) Rh(1) C(5) -35.7(7) 0_555 4_1 5_555 55_5 yes C(1) C(2) Rh(1) C(36) 176.6(8) 0_555 4_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 4(1) 0_555 4_1 5_555 55_5 yes C(1) C(2) C(3) C(8) -173(1) 0_555 4_1 5_555 55_5 yes C(1) C(5) Rh(1) C(2) 37.1(7) 0_555 4_1 5_555 55_5 yes C(1) C(5) Rh(1) C(3) 79.0(8) 0_555 4_1 5_555 55_5 yes C(1) C(5) Rh(1) C(4) 117(1) 0_555 4_1 5_555 55_5 yes C(1) C(5) Rh(1) C(36) 110.9(10) 0_555 4_1 5_555 55_5 yes C(1) C(5) C(4) C(3) 4(1) 0_555 4_1 5_555 55_5 yes C(1) C(5) C(4) C(9) 172(1) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) P(1) C(11) 135(1) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) P(1) C(17) 16(1) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) P(1) C(25) -105(1) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(1) C(5) -118(1) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(1) C(6) 119(1) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(3) C(4) 116(1) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(3) C(8) -121(1) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(4) C(3) -37.5(7) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(4) C(5) 78.8(7) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(4) C(9) -159(1) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(5) C(4) -80.8(7) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(5) C(10) 163(1) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(36) C(32) 107.9(10) 0_555 4_1 5_555 55_5 yes C(2) Rh(1) C(36) C(37) -57.4(10) 0_555 4_1 5_555 55_5 yes C(2) C(1) Rh(1) C(3) 37.2(7) 0_555 4_1 5_555 55_5 yes C(2) C(1) Rh(1) C(4) 81.2(8) 0_555 4_1 5_555 55_5 yes C(2) C(1) Rh(1) C(5) 118(1) 0_555 4_1 5_555 55_5 yes C(2) C(1) Rh(1) C(36) -5(1) 0_555 4_1 5_555 55_5 yes C(2) C(1) C(5) C(4) -2(1) 0_555 4_1 5_555 55_5 yes C(2) C(1) C(5) C(10) 167(1) 0_555 4_1 5_555 55_5 yes C(2) C(3) Rh(1) C(4) -116(1) 0_555 4_1 5_555 55_5 yes C(2) C(3) Rh(1) C(5) -78.4(8) 0_555 4_1 5_555 55_5 yes C(2) C(3) Rh(1) C(36) 118.1(8) 0_555 4_1 5_555 55_5 yes C(2) C(3) C(4) C(5) -5(1) 0_555 4_1 5_555 55_5 yes C(2) C(3) C(4) C(9) -172(1) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) P(1) C(11) -159.9(6) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) P(1) C(17) 80.7(6) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) P(1) C(25) -41.4(6) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) C(1) C(5) -81.6(8) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) C(1) C(6) 156(1) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) C(2) C(7) 121(1) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) C(4) C(5) 116.3(10) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) C(4) C(9) -121(1) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) C(5) C(4) -38.9(7) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) C(5) C(10) -155(1) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) C(36) C(32) 74.5(10) 0_555 4_1 5_555 55_5 yes C(3) Rh(1) C(36) C(37) -90.8(9) 0_555 4_1 5_555 55_5 yes C(3) C(2) Rh(1) C(4) 39.1(7) 0_555 4_1 5_555 55_5 yes C(3) C(2) Rh(1) C(5) 81.6(8) 0_555 4_1 5_555 55_5 yes C(3) C(2) Rh(1) C(36) -66.1(8) 0_555 4_1 5_555 55_5 yes C(3) C(2) C(1) C(5) -1(1) 0_555 4_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 175(1) 0_555 4_1 5_555 55_5 yes C(3) C(4) Rh(1) C(5) -116.3(10) 0_555 4_1 5_555 55_5 yes C(3) C(4) Rh(1) C(36) 59.7(8) 0_555 4_1 5_555 55_5 yes C(3) C(4) C(5) C(10) -165(1) 0_555 4_1 5_555 55_5 yes C(4) Rh(1) P(1) C(11) 176.3(6) 0_555 4_1 5_555 55_5 yes C(4) Rh(1) P(1) C(17) 56.9(5) 0_555 4_1 5_555 55_5 yes C(4) Rh(1) P(1) C(25) -65.2(6) 0_555 4_1 5_555 55_5 yes C(4) Rh(1) C(1) C(5) -37.6(7) 0_555 4_1 5_555 55_5 yes C(4) Rh(1) C(1) C(6) -159(1) 0_555 4_1 5_555 55_5 yes C(4) Rh(1) C(2) C(7) 160(1) 0_555 4_1 5_555 55_5 yes C(4) Rh(1) C(3) C(8) 122(1) 0_555 4_1 5_555 55_5 yes C(4) Rh(1) C(5) C(10) -116(1) 0_555 4_1 5_555 55_5 yes C(4) Rh(1) C(36) C(32) 41(1) 0_555 4_1 5_555 55_5 yes C(4) Rh(1) C(36) C(37) -123.4(9) 0_555 4_1 5_555 55_5 yes C(4) C(3) Rh(1) C(5) 37.7(7) 0_555 4_1 5_555 55_5 yes C(4) C(3) Rh(1) C(36) -125.9(8) 0_555 4_1 5_555 55_5 yes C(4) C(3) C(2) C(7) 176(1) 0_555 4_1 5_555 55_5 yes C(4) C(5) Rh(1) C(36) -7(1) 0_555 4_1 5_555 55_5 yes C(4) C(5) C(1) C(6) -179(1) 0_555 4_1 5_555 55_5 yes C(5) Rh(1) P(1) C(11) 138.0(5) 0_555 4_1 5_555 55_5 yes C(5) Rh(1) P(1) C(17) 18.6(5) 0_555 4_1 5_555 55_5 yes C(5) Rh(1) P(1) C(25) -103.5(5) 0_555 4_1 5_555 55_5 yes C(5) Rh(1) C(1) C(6) -121(1) 0_555 4_1 5_555 55_5 yes C(5) Rh(1) C(2) C(7) -156(1) 0_555 4_1 5_555 55_5 yes C(5) Rh(1) C(3) C(8) 159(1) 0_555 4_1 5_555 55_5 yes C(5) Rh(1) C(4) C(9) 122(1) 0_555 4_1 5_555 55_5 yes C(5) Rh(1) C(36) C(32) 46(1) 0_555 4_1 5_555 55_5 yes C(5) Rh(1) C(36) C(37) -118(1) 0_555 4_1 5_555 55_5 yes C(5) C(1) Rh(1) C(36) -124.2(9) 0_555 4_1 5_555 55_5 yes C(5) C(1) C(2) C(7) -173(1) 0_555 4_1 5_555 55_5 yes C(5) C(4) Rh(1) C(36) 176.0(7) 0_555 4_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 172(1) 0_555 4_1 5_555 55_5 yes C(6) C(1) Rh(1) C(36) 114(1) 0_555 4_1 5_555 55_5 yes C(6) C(1) C(2) C(7) 3(2) 0_555 4_1 5_555 55_5 yes C(6) C(1) C(5) C(10) -9(2) 0_555 4_1 5_555 55_5 yes C(7) C(2) Rh(1) C(36) 55(1) 0_555 4_1 5_555 55_5 yes C(7) C(2) C(3) C(8) -1(2) 0_555 4_1 5_555 55_5 yes C(8) C(3) Rh(1) C(36) -3(1) 0_555 4_1 5_555 55_5 yes C(8) C(3) C(4) C(9) 5(2) 0_555 4_1 5_555 55_5 yes C(9) C(4) Rh(1) C(36) -61(1) 0_555 4_1 5_555 55_5 yes C(9) C(4) C(5) C(10) 1(1) 0_555 4_1 5_555 55_5 yes C(10) C(5) Rh(1) C(36) -123(1) 0_555 4_1 5_555 55_5 yes C(11) P(1) Rh(1) C(36) -72.8(5) 0_555 4_1 5_555 55_5 yes C(11) P(1) C(17) C(18) -55(1) 0_555 4_1 5_555 55_5 yes C(11) P(1) C(17) C(22) 128(1) 0_555 4_1 5_555 55_5 yes C(11) P(1) C(25) C(26) -60(1) 0_555 4_1 5_555 55_5 yes C(11) P(1) C(25) C(30) 126.7(10) 0_555 4_1 5_555 55_5 yes C(11) C(12) C(13) C(14) 1(2) 0_555 4_1 5_555 55_5 yes C(11) C(16) C(15) C(14) 0(2) 0_555 4_1 5_555 55_5 yes C(12) C(11) P(1) C(17) 171(1) 0_555 4_1 5_555 55_5 yes C(12) C(11) P(1) C(25) -78(1) 0_555 4_1 5_555 55_5 yes C(12) C(11) C(16) C(15) 0(2) 0_555 4_1 5_555 55_5 yes C(12) C(13) C(14) C(15) -1(2) 0_555 4_1 5_555 55_5 yes C(13) C(12) C(11) C(16) 0(2) 0_555 4_1 5_555 55_5 yes C(13) C(14) C(15) C(16) 0(2) 0_555 4_1 5_555 55_5 yes C(16) C(11) P(1) C(17) -10(1) 0_555 4_1 5_555 55_5 yes C(16) C(11) P(1) C(25) 99(1) 0_555 4_1 5_555 55_5 yes C(17) P(1) Rh(1) C(36) 167.7(5) 0_555 4_1 5_555 55_5 yes C(17) P(1) C(25) C(26) 48(1) 0_555 4_1 5_555 55_5 yes C(17) P(1) C(25) C(30) -123.9(10) 0_555 4_1 5_555 55_5 yes C(17) C(18) O(1) C(23) 164(1) 0_555 4_1 5_555 55_5 yes C(17) C(18) C(19) C(20) -1(2) 0_555 4_1 5_555 55_5 yes C(17) C(22) O(2) C(24) -172(1) 0_555 4_1 5_555 55_5 yes C(17) C(22) C(21) C(20) -3(2) 0_555 4_1 5_555 55_5 yes C(18) C(17) P(1) C(25) -161.1(9) 0_555 4_1 5_555 55_5 yes C(18) C(17) C(22) C(21) 6(1) 0_555 4_1 5_555 55_5 yes C(18) C(19) C(20) C(21) 4(2) 0_555 4_1 5_555 55_5 yes C(19) C(18) O(1) C(23) -19(2) 0_555 4_1 5_555 55_5 yes C(19) C(18) C(17) C(22) -4(1) 0_555 4_1 5_555 55_5 yes C(19) C(20) C(21) C(22) -2(2) 0_555 4_1 5_555 55_5 yes C(21) C(22) O(2) C(24) 9(2) 0_555 4_1 5_555 55_5 yes C(22) C(17) P(1) C(25) 22(1) 0_555 4_1 5_555 55_5 yes C(25) P(1) Rh(1) C(36) 45.6(5) 0_555 4_1 5_555 55_5 yes C(25) C(26) O(3) C(31) -166(1) 0_555 4_1 5_555 55_5 yes C(25) C(26) C(27) C(28) 1(2) 0_555 4_1 5_555 55_5 yes C(25) C(30) O(4) C(32) -72(1) 0_555 4_1 5_555 55_5 yes C(25) C(30) C(29) C(28) -2(1) 0_555 4_1 5_555 55_5 yes C(26) C(25) C(30) C(29) 0(1) 0_555 4_1 5_555 55_5 yes C(26) C(27) C(28) C(29) -4(2) 0_555 4_1 5_555 55_5 yes C(27) C(26) O(3) C(31) 11(1) 0_555 4_1 5_555 55_5 yes C(27) C(26) C(25) C(30) 0(1) 0_555 4_1 5_555 55_5 yes C(27) C(28) C(29) C(30) 4(2) 0_555 4_1 5_555 55_5 yes C(29) C(30) O(4) C(32) 111(1) 0_555 4_1 5_555 55_5 yes C(30) O(4) C(32) C(33) -89(1) 0_555 4_1 5_555 55_5 yes C(30) O(4) C(32) C(36) 97(1) 0_555 4_1 5_555 55_5 yes C(32) C(33) O(6) C(34) 178(1) 0_555 4_1 5_555 55_5 yes C(33) O(6) C(34) C(35) 176(1) 0_555 4_1 5_555 55_5 yes C(33) C(32) C(36) C(37) -1(1) 0_555 4_1 5_555 55_5 yes C(36) C(37) O(8) C(38) 176(1) 0_555 4_1 5_555 55_5 yes C(37) O(8) C(38) C(39) -175(1) 0_555 4_1 5_555 55_5 yes C(37) O(8) C(38) C(39) -175(1) 0_555 4_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(5) C(6) 3.53(2) . 2_455 ? O(7) C(31) 2.84(2) . 1_455 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_13a_[Cp*Ir(MDMPP-P,O)(=C(OMe)(CH2Ph)](PF6) _database_code_CSD 169065 _audit_creation_date 'Thu Jul 26 17:53:50 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C38 H41 F6 Ir O3 P2 ' _chemical_formula_moiety '?' _chemical_formula_weight 913.90 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 15.060(9) _cell_length_b 13.360(8) _cell_length_c 18.705(9) _cell_angle_alpha 90 _cell_angle_beta 90.84(4) _cell_angle_gamma 90 _cell_volume 3763(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.4 _cell_measurement_theta_max 12.5 _cell_measurement_temperature 300.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.300 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.613 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 3.708 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.577 _exptl_absorpt_correction_T_max 0.999 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 7222 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9991 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.72 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6628 _reflns_number_gt 4500 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0441 _refine_ls_wR_factor_ref 0.1213 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4500 _refine_ls_number_parameters 451 _refine_ls_goodness_of_fit_ref 1.978 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0519 _refine_diff_density_max 0.65 _refine_diff_density_min -0.94 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.55516(3) 0.27566(4) 0.28802(2) 0.0440(1) Uani 1.00 d . . . P(1) P 0.5579(2) 0.3470(2) 0.1762(2) 0.0399(8) Uani 1.00 d . . . P(2) P 0.1468(2) 0.3728(3) 0.1461(2) 0.066(1) Uani 1.00 d . . . F(1) F 0.080(1) 0.438(1) 0.1057(9) 0.223(8) Uani 1.00 d . . . F(2) F 0.2095(10) 0.303(2) 0.1803(8) 0.256(9) Uani 1.00 d . . . F(3) F 0.0897(9) 0.2860(9) 0.1242(8) 0.193(7) Uani 1.00 d . . . F(4) F 0.193(1) 0.471(1) 0.1585(9) 0.246(8) Uani 1.00 d . . . F(5) F 0.1975(8) 0.3602(9) 0.0749(6) 0.160(5) Uani 1.00 d . . . F(6) F 0.0944(10) 0.3886(9) 0.2149(6) 0.193(6) Uani 1.00 d . . . O(1) O 0.6542(6) 0.4103(7) 0.0445(5) 0.070(3) Uani 1.00 d . . . O(2) O 0.6935(5) 0.2720(6) 0.2743(4) 0.055(2) Uani 1.00 d . . . O(3) O 0.4959(5) 0.4488(7) 0.3583(4) 0.065(3) Uani 1.00 d . . . C(1) C 0.4538(9) 0.1518(9) 0.2673(7) 0.061(4) Uani 1.00 d . . . C(2) C 0.5360(10) 0.1078(10) 0.2852(8) 0.069(5) Uani 1.00 d . . . C(3) C 0.562(1) 0.1393(10) 0.3576(8) 0.073(5) Uani 1.00 d . . . C(4) C 0.4926(10) 0.202(1) 0.3818(7) 0.070(5) Uani 1.00 d . . . C(5) C 0.4276(8) 0.215(1) 0.3249(7) 0.065(4) Uani 1.00 d . . . C(6) C 0.3947(9) 0.130(1) 0.2033(7) 0.080(5) Uani 1.00 d . . . C(7) C 0.587(1) 0.036(1) 0.2425(10) 0.104(7) Uani 1.00 d . . . C(8) C 0.641(1) 0.107(1) 0.3968(9) 0.112(7) Uani 1.00 d . . . C(9) C 0.486(1) 0.243(1) 0.4563(7) 0.099(6) Uani 1.00 d . . . C(10) C 0.3396(10) 0.268(1) 0.3336(8) 0.095(6) Uani 1.00 d . . . C(11) C 0.5145(8) 0.4743(9) 0.1749(6) 0.052(4) Uani 1.00 d . . . C(12) C 0.4289(9) 0.4895(10) 0.2008(6) 0.062(4) Uani 1.00 d . . . C(13) C 0.395(1) 0.587(1) 0.2077(7) 0.087(6) Uani 1.00 d . . . C(14) C 0.448(2) 0.668(1) 0.1882(9) 0.109(8) Uani 1.00 d . . . C(15) C 0.531(1) 0.652(1) 0.1611(9) 0.095(7) Uani 1.00 d . . . C(16) C 0.5654(10) 0.5558(10) 0.1542(7) 0.070(5) Uani 1.00 d . . . C(17) C 0.5067(7) 0.2795(9) 0.1002(5) 0.043(3) Uani 1.00 d . . . C(18) C 0.4276(8) 0.3107(9) 0.0684(6) 0.055(4) Uani 1.00 d . . . C(19) C 0.3925(9) 0.256(1) 0.0112(7) 0.072(5) Uani 1.00 d . . . C(20) C 0.438(1) 0.172(1) -0.0127(7) 0.076(5) Uani 1.00 d . . . C(21) C 0.5160(9) 0.144(1) 0.0174(8) 0.071(5) Uani 1.00 d . . . C(22) C 0.5499(8) 0.1957(9) 0.0727(7) 0.062(4) Uani 1.00 d . . . C(23) C 0.6756(7) 0.3450(8) 0.1583(6) 0.046(3) Uani 1.00 d . . . C(24) C 0.7121(8) 0.3717(9) 0.0918(7) 0.052(4) Uani 1.00 d . . . C(25) C 0.7999(9) 0.358(1) 0.0797(8) 0.070(5) Uani 1.00 d . . . C(26) C 0.8512(8) 0.319(1) 0.1331(9) 0.073(5) Uani 1.00 d . . . C(27) C 0.8192(8) 0.2913(9) 0.1988(8) 0.064(4) Uani 1.00 d . . . C(28) C 0.7275(7) 0.3021(8) 0.2128(7) 0.047(4) Uani 1.00 d . . . C(29) C 0.683(1) 0.427(1) -0.0252(7) 0.104(7) Uani 1.00 d . . . C(30) C 0.5661(8) 0.4105(9) 0.3295(6) 0.052(4) Uani 1.00 d . . . C(31) C 0.490(1) 0.550(1) 0.3874(9) 0.100(6) Uani 1.00 d . . . C(32) C 0.6525(8) 0.4745(9) 0.3329(7) 0.059(4) Uani 1.00 d . . . C(33) C 0.6896(8) 0.4826(9) 0.4102(6) 0.052(4) Uani 1.00 d . . . C(34) C 0.6942(8) 0.4004(9) 0.4550(8) 0.063(4) Uani 1.00 d . . . C(35) C 0.7271(9) 0.413(1) 0.5242(8) 0.081(6) Uani 1.00 d . . . C(36) C 0.7547(9) 0.503(1) 0.5481(8) 0.077(5) Uani 1.00 d . . . C(37) C 0.7510(9) 0.583(1) 0.5041(8) 0.069(5) Uani 1.00 d . . . C(38) C 0.7196(8) 0.5748(9) 0.4356(7) 0.061(4) Uani 1.00 d . . . H(1) H 0.3789 0.1884 0.1781 0.0920 Uiso 1.00 calc . . . H(2) H 0.4232 0.0840 0.1715 0.0920 Uiso 1.00 calc . . . H(3) H 0.3397 0.0972 0.2182 0.0920 Uiso 1.00 calc . . . H(4) H 0.5550 -0.0241 0.2323 0.1141 Uiso 1.00 calc . . . H(5) H 0.6033 0.0650 0.1966 0.1141 Uiso 1.00 calc . . . H(6) H 0.6428 0.0169 0.2655 0.1141 Uiso 1.00 calc . . . H(7) H 0.6415 0.0355 0.4033 0.1260 Uiso 1.00 calc . . . H(8) H 0.6942 0.1239 0.3708 0.1260 Uiso 1.00 calc . . . H(9) H 0.6461 0.1374 0.4429 0.1260 Uiso 1.00 calc . . . H(10) H 0.5353 0.2851 0.4675 0.1086 Uiso 1.00 calc . . . H(11) H 0.4326 0.2837 0.4603 0.1086 Uiso 1.00 calc . . . H(12) H 0.4826 0.1910 0.4905 0.1086 Uiso 1.00 calc . . . H(13) H 0.3462 0.3359 0.3491 0.1046 Uiso 1.00 calc . . . H(14) H 0.3060 0.2685 0.2893 0.1046 Uiso 1.00 calc . . . H(15) H 0.3027 0.2344 0.3685 0.1046 Uiso 1.00 calc . . . H(16) H 0.3919 0.4328 0.2146 0.0758 Uiso 1.00 calc . . . H(17) H 0.3365 0.6025 0.2252 0.1054 Uiso 1.00 calc . . . H(18) H 0.4310 0.7372 0.1924 0.1276 Uiso 1.00 calc . . . H(19) H 0.5700 0.7117 0.1454 0.1194 Uiso 1.00 calc . . . H(20) H 0.6254 0.5462 0.1332 0.0853 Uiso 1.00 calc . . . H(21) H 0.3961 0.3691 0.0853 0.0644 Uiso 1.00 calc . . . H(22) H 0.3367 0.2769 -0.0133 0.0872 Uiso 1.00 calc . . . H(23) H 0.4111 0.1345 -0.0541 0.0875 Uiso 1.00 calc . . . H(24) H 0.5463 0.0845 -0.0024 0.0855 Uiso 1.00 calc . . . H(25) H 0.6061 0.1730 0.0918 0.0762 Uiso 1.00 calc . . . H(26) H 0.8269 0.3753 0.0333 0.0848 Uiso 1.00 calc . . . H(27) H 0.9151 0.3121 0.1270 0.0874 Uiso 1.00 calc . . . H(28) H 0.8594 0.2634 0.2367 0.0767 Uiso 1.00 calc . . . H(29) H 0.7028 0.3645 -0.0471 0.1184 Uiso 1.00 calc . . . H(30) H 0.6372 0.4534 -0.0558 0.1184 Uiso 1.00 calc . . . H(31) H 0.7328 0.4719 -0.0267 0.1184 Uiso 1.00 calc . . . H(32) H 0.5317 0.5630 0.4251 0.1097 Uiso 1.00 calc . . . H(33) H 0.5008 0.6009 0.3504 0.1097 Uiso 1.00 calc . . . H(34) H 0.4313 0.5649 0.4052 0.1097 Uiso 1.00 calc . . . H(35) H 0.6965 0.4438 0.3013 0.0674 Uiso 1.00 calc . . . H(36) H 0.6402 0.5395 0.3129 0.0674 Uiso 1.00 calc . . . H(37) H 0.6748 0.3337 0.4373 0.0770 Uiso 1.00 calc . . . H(38) H 0.7298 0.3554 0.5561 0.1007 Uiso 1.00 calc . . . H(39) H 0.7767 0.5111 0.5973 0.0911 Uiso 1.00 calc . . . H(40) H 0.7720 0.6477 0.5230 0.0815 Uiso 1.00 calc . . . H(41) H 0.7186 0.6322 0.4054 0.0718 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0432(2) 0.0446(3) 0.0442(3) -0.0010(3) -0.0009(2) 0.0112(3) P(1) 0.038(2) 0.039(2) 0.043(2) 0.000(1) 0.003(1) 0.007(1) P(2) 0.053(2) 0.072(3) 0.074(3) -0.003(2) 0.007(2) -0.009(2) F(1) 0.21(2) 0.20(2) 0.26(2) 0.10(1) 0.00(1) 0.06(1) F(2) 0.18(1) 0.40(3) 0.18(1) 0.16(2) -0.06(1) 0.05(1) F(3) 0.18(1) 0.14(1) 0.26(2) -0.075(10) 0.04(1) -0.08(1) F(4) 0.29(2) 0.22(2) 0.23(2) -0.18(2) 0.11(1) -0.11(1) F(5) 0.18(1) 0.15(1) 0.15(1) -0.007(8) 0.098(9) -0.012(8) F(6) 0.30(2) 0.130(10) 0.15(1) 0.00(1) 0.14(1) -0.014(8) O(1) 0.081(7) 0.077(7) 0.053(6) -0.009(5) 0.015(5) 0.012(5) O(2) 0.046(4) 0.056(5) 0.064(5) 0.012(4) -0.004(4) 0.007(5) O(3) 0.059(6) 0.076(7) 0.060(6) 0.013(5) -0.005(4) -0.016(5) C(1) 0.081(10) 0.050(8) 0.051(8) -0.028(7) 0.000(7) 0.017(6) C(2) 0.10(1) 0.045(8) 0.066(9) -0.007(8) -0.006(9) 0.023(7) C(3) 0.10(1) 0.049(9) 0.07(1) -0.004(8) -0.013(9) 0.034(7) C(4) 0.081(10) 0.09(1) 0.043(7) -0.039(8) 0.001(7) 0.021(7) C(5) 0.057(8) 0.08(1) 0.056(8) -0.023(8) 0.005(6) 0.026(8) C(6) 0.08(1) 0.09(1) 0.071(10) -0.035(9) 0.005(8) 0.011(8) C(7) 0.14(2) 0.036(9) 0.14(2) 0.012(9) -0.01(1) 0.003(9) C(8) 0.14(2) 0.08(1) 0.12(1) 0.01(1) -0.05(1) 0.04(1) C(9) 0.10(1) 0.15(2) 0.050(8) -0.05(1) 0.007(8) 0.021(9) C(10) 0.062(9) 0.14(2) 0.08(1) -0.035(10) 0.016(8) 0.00(1) C(11) 0.057(8) 0.052(8) 0.046(7) 0.009(6) -0.010(6) 0.001(6) C(12) 0.076(10) 0.064(9) 0.046(8) 0.020(7) -0.013(7) -0.001(6) C(13) 0.10(1) 0.09(1) 0.064(10) 0.06(1) -0.018(9) -0.015(9) C(14) 0.21(2) 0.05(1) 0.06(1) 0.04(1) -0.03(1) -0.009(8) C(15) 0.16(2) 0.05(1) 0.07(1) 0.00(1) -0.01(1) -0.002(8) C(16) 0.10(1) 0.043(8) 0.062(9) -0.013(8) -0.002(8) 0.006(7) C(17) 0.041(6) 0.045(7) 0.043(6) -0.006(6) 0.002(5) 0.005(6) C(18) 0.055(8) 0.053(8) 0.056(8) 0.009(6) 0.009(6) 0.012(6) C(19) 0.076(9) 0.08(1) 0.059(8) -0.017(8) -0.024(7) 0.009(8) C(20) 0.09(1) 0.07(1) 0.065(9) -0.021(9) 0.008(8) -0.016(8) C(21) 0.070(10) 0.064(9) 0.08(1) -0.004(8) 0.003(8) -0.023(8) C(22) 0.055(8) 0.054(9) 0.078(10) 0.005(6) 0.007(7) -0.002(7) C(23) 0.040(6) 0.042(7) 0.058(7) -0.004(5) 0.008(6) -0.003(6) C(24) 0.051(8) 0.044(7) 0.062(8) -0.015(6) 0.022(6) -0.005(6) C(25) 0.058(9) 0.067(10) 0.08(1) -0.008(7) 0.020(8) -0.016(8) C(26) 0.044(8) 0.067(9) 0.11(1) -0.012(7) 0.039(8) -0.038(9) C(27) 0.037(7) 0.056(9) 0.10(1) 0.011(6) -0.015(7) -0.026(7) C(28) 0.038(6) 0.038(7) 0.066(8) 0.001(5) -0.002(6) -0.007(6) C(29) 0.16(2) 0.10(1) 0.053(10) 0.02(1) 0.04(1) 0.012(9) C(30) 0.061(8) 0.066(9) 0.028(6) 0.013(7) -0.004(6) 0.011(6) C(31) 0.09(1) 0.10(1) 0.12(1) 0.034(10) -0.016(10) -0.05(1) C(32) 0.066(9) 0.043(7) 0.070(9) -0.002(6) 0.014(7) 0.005(6) C(33) 0.048(7) 0.054(8) 0.054(8) 0.001(6) 0.003(6) 0.006(6) C(34) 0.053(8) 0.052(8) 0.08(1) 0.001(6) -0.003(7) 0.012(7) C(35) 0.063(10) 0.11(1) 0.07(1) 0.013(9) -0.003(8) 0.039(10) C(36) 0.061(9) 0.10(1) 0.07(1) -0.005(9) -0.012(8) -0.011(10) C(37) 0.063(9) 0.08(1) 0.068(10) -0.012(7) -0.009(7) -0.005(8) C(38) 0.071(9) 0.046(8) 0.067(9) -0.008(7) 0.001(7) 0.009(7) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) P(1) 2.300(3) . . yes Ir(1) O(2) 2.103(7) . . yes Ir(1) C(1) 2.28(1) . . yes Ir(1) C(2) 2.26(1) . . yes Ir(1) C(3) 2.24(1) . . yes Ir(1) C(4) 2.23(1) . . yes Ir(1) C(5) 2.20(1) . . yes Ir(1) C(30) 1.97(1) . . yes P(1) C(11) 1.82(1) . . yes P(1) C(17) 1.84(1) . . yes P(1) C(23) 1.81(1) . . yes P(2) F(1) 1.53(1) . . yes P(2) F(2) 1.46(1) . . yes P(2) F(3) 1.50(1) . . yes P(2) F(4) 1.50(1) . . yes P(2) F(5) 1.555(10) . . yes P(2) F(6) 1.534(10) . . yes O(1) C(24) 1.34(1) . . yes O(1) C(29) 1.40(1) . . yes O(2) C(28) 1.33(1) . . yes O(3) C(30) 1.30(1) . . yes O(3) C(31) 1.46(2) . . yes C(1) C(2) 1.41(2) . . yes C(1) C(5) 1.43(2) . . yes C(1) C(6) 1.51(2) . . yes C(2) C(3) 1.46(2) . . yes C(2) C(7) 1.47(2) . . yes C(3) C(4) 1.41(2) . . yes C(3) C(8) 1.46(2) . . yes C(4) C(5) 1.45(2) . . yes C(4) C(9) 1.50(2) . . yes C(5) C(10) 1.51(2) . . yes C(6) H(1) 0.941 . . no C(6) H(2) 0.959 . . no C(6) H(3) 0.980 . . no C(7) H(4) 0.956 . . no C(7) H(5) 0.975 . . no C(7) H(6) 0.978 . . no C(8) H(7) 0.961 . . no C(8) H(8) 0.967 . . no C(8) H(9) 0.956 . . no C(9) H(10) 0.956 . . no C(9) H(11) 0.969 . . no C(9) H(12) 0.947 . . no C(10) H(13) 0.961 . . no C(10) H(14) 0.964 . . no C(10) H(15) 0.972 . . no C(11) C(12) 1.40(2) . . yes C(11) C(16) 1.39(2) . . yes C(12) C(13) 1.40(2) . . yes C(12) H(16) 0.978 . . no C(13) C(14) 1.40(2) . . yes C(13) H(17) 0.969 . . no C(14) C(15) 1.37(2) . . yes C(14) H(18) 0.967 . . no C(15) C(16) 1.39(2) . . yes C(15) H(19) 1.031 . . no C(16) H(20) 0.999 . . no C(17) C(18) 1.39(1) . . yes C(17) C(22) 1.40(2) . . yes C(18) C(19) 1.39(2) . . yes C(18) H(21) 0.969 . . no C(19) C(20) 1.39(2) . . yes C(19) H(22) 0.989 . . no C(20) C(21) 1.35(2) . . yes C(20) H(23) 1.003 . . no C(21) C(22) 1.34(2) . . yes C(21) H(24) 0.988 . . no C(22) H(25) 0.962 . . no C(23) C(24) 1.41(1) . . yes C(23) C(28) 1.40(1) . . yes C(24) C(25) 1.36(2) . . yes C(25) C(26) 1.35(2) . . yes C(25) H(26) 0.993 . . no C(26) C(27) 1.38(2) . . yes C(26) H(27) 0.975 . . no C(27) C(28) 1.42(2) . . yes C(27) H(28) 0.998 . . no C(29) H(29) 0.972 . . no C(29) H(30) 0.964 . . no C(29) H(31) 0.962 . . no C(30) C(32) 1.56(2) . . yes C(31) H(32) 0.956 . . no C(31) H(33) 0.985 . . no C(31) H(34) 0.966 . . no C(32) C(33) 1.55(2) . . yes C(32) H(35) 0.984 . . no C(32) H(36) 0.962 . . no C(33) C(34) 1.38(2) . . yes C(33) C(38) 1.39(2) . . yes C(34) C(35) 1.39(2) . . yes C(34) H(37) 0.994 . . no C(35) C(36) 1.34(2) . . yes C(35) H(38) 0.975 . . no C(36) C(37) 1.35(2) . . yes C(36) H(39) 0.979 . . no C(37) C(38) 1.36(2) . . yes C(37) H(40) 0.988 . . no C(38) H(41) 0.952 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Ir(1) O(2) 82.4(2) . . 0_555 yes P(1) Ir(1) C(1) 99.6(3) . . 0_555 yes P(1) Ir(1) C(2) 113.2(4) . . 0_555 yes P(1) Ir(1) C(3) 149.8(4) . . 0_555 yes P(1) Ir(1) C(4) 155.7(4) . . 0_555 yes P(1) Ir(1) C(5) 117.6(3) . . 0_555 yes P(1) Ir(1) C(30) 88.7(3) . . 0_555 yes O(2) Ir(1) C(1) 128.6(4) . . 0_555 yes O(2) Ir(1) C(2) 95.8(4) . . 0_555 yes O(2) Ir(1) C(3) 91.0(5) . . 0_555 yes O(2) Ir(1) C(4) 121.0(5) . . 0_555 yes O(2) Ir(1) C(5) 154.1(4) . . 0_555 yes O(2) Ir(1) C(30) 89.5(4) . . 0_555 yes C(1) Ir(1) C(2) 36.1(4) . . 0_555 yes C(1) Ir(1) C(3) 62.1(5) . . 0_555 yes C(1) Ir(1) C(4) 61.6(5) . . 0_555 yes C(1) Ir(1) C(5) 37.2(4) . . 0_555 yes C(1) Ir(1) C(30) 141.6(5) . . 0_555 yes C(2) Ir(1) C(3) 38.0(5) . . 0_555 yes C(2) Ir(1) C(4) 61.7(5) . . 0_555 yes C(2) Ir(1) C(5) 62.2(5) . . 0_555 yes C(2) Ir(1) C(30) 158.0(5) . . 0_555 yes C(3) Ir(1) C(4) 36.8(5) . . 0_555 yes C(3) Ir(1) C(5) 63.3(5) . . 0_555 yes C(3) Ir(1) C(30) 120.9(5) . . 0_555 yes C(4) Ir(1) C(5) 38.1(4) . . 0_555 yes C(4) Ir(1) C(30) 97.4(5) . . 0_555 yes C(5) Ir(1) C(30) 106.3(5) . . 0_555 yes Ir(1) P(1) C(11) 112.8(4) . . 0_555 yes Ir(1) P(1) C(17) 119.1(4) . . 0_555 yes Ir(1) P(1) C(23) 101.1(4) . . 0_555 yes C(11) P(1) C(17) 107.5(5) . . 0_555 yes C(11) P(1) C(23) 111.3(5) . . 0_555 yes C(17) P(1) C(23) 104.5(5) . . 0_555 yes F(1) P(2) F(2) 174(1) . . 0_555 yes F(1) P(2) F(3) 86.2(9) . . 0_555 yes F(1) P(2) F(4) 83.2(10) . . 0_555 yes F(1) P(2) F(5) 88.1(8) . . 0_555 yes F(1) P(2) F(6) 89.6(8) . . 0_555 yes F(2) P(2) F(3) 89.6(10) . . 0_555 yes F(2) P(2) F(4) 100(1) . . 0_555 yes F(2) P(2) F(5) 89.1(8) . . 0_555 yes F(2) P(2) F(6) 93.3(9) . . 0_555 yes F(3) P(2) F(4) 169(1) . . 0_555 yes F(3) P(2) F(5) 88.2(7) . . 0_555 yes F(3) P(2) F(6) 92.0(7) . . 0_555 yes F(4) P(2) F(5) 89.6(7) . . 0_555 yes F(4) P(2) F(6) 89.7(7) . . 0_555 yes F(5) P(2) F(6) 177.6(8) . . 0_555 yes C(24) O(1) C(29) 117(1) . . 0_555 yes Ir(1) O(2) C(28) 119.6(7) . . 0_555 yes C(30) O(3) C(31) 125(1) . . 0_555 yes Ir(1) C(1) C(2) 71.2(7) . . 0_555 yes Ir(1) C(1) C(5) 68.5(7) . . 0_555 yes Ir(1) C(1) C(6) 131.4(8) . . 0_555 yes C(2) C(1) C(5) 108(1) . . 0_555 yes C(2) C(1) C(6) 127(1) . . 0_555 yes C(5) C(1) C(6) 123(1) . . 0_555 yes Ir(1) C(2) C(1) 72.7(7) . . 0_555 yes Ir(1) C(2) C(3) 70.2(7) . . 0_555 yes Ir(1) C(2) C(7) 126(1) . . 0_555 yes C(1) C(2) C(3) 108(1) . . 0_555 yes C(1) C(2) C(7) 127(1) . . 0_555 yes C(3) C(2) C(7) 123(1) . . 0_555 yes Ir(1) C(3) C(2) 71.8(7) . . 0_555 yes Ir(1) C(3) C(4) 71.3(7) . . 0_555 yes Ir(1) C(3) C(8) 124(1) . . 0_555 yes C(2) C(3) C(4) 106(1) . . 0_555 yes C(2) C(3) C(8) 125(1) . . 0_555 yes C(4) C(3) C(8) 128(1) . . 0_555 yes Ir(1) C(4) C(3) 71.9(7) . . 0_555 yes Ir(1) C(4) C(5) 69.9(6) . . 0_555 yes Ir(1) C(4) C(9) 127.0(9) . . 0_555 yes C(3) C(4) C(5) 109(1) . . 0_555 yes C(3) C(4) C(9) 125(1) . . 0_555 yes C(5) C(4) C(9) 125(1) . . 0_555 yes Ir(1) C(5) C(1) 74.4(7) . . 0_555 yes Ir(1) C(5) C(4) 72.1(7) . . 0_555 yes Ir(1) C(5) C(10) 129.4(10) . . 0_555 yes C(1) C(5) C(4) 106(1) . . 0_555 yes C(1) C(5) C(10) 127(1) . . 0_555 yes C(4) C(5) C(10) 124(1) . . 0_555 yes C(1) C(6) H(1) 112.1 . . 0_555 no C(1) C(6) H(2) 110.6 . . 0_555 no C(1) C(6) H(3) 110.5 . . 0_555 no H(1) C(6) H(2) 109.4 . . 0_555 no H(1) C(6) H(3) 107.6 . . 0_555 no H(2) C(6) H(3) 106.2 . . 0_555 no C(2) C(7) H(4) 113.3 . . 0_555 no C(2) C(7) H(5) 111.5 . . 0_555 no C(2) C(7) H(6) 112.7 . . 0_555 no H(4) C(7) H(5) 106.9 . . 0_555 no H(4) C(7) H(6) 106.7 . . 0_555 no H(5) C(7) H(6) 105.2 . . 0_555 no C(3) C(8) H(7) 111.0 . . 0_555 no C(3) C(8) H(8) 110.8 . . 0_555 no C(3) C(8) H(9) 112.2 . . 0_555 no H(7) C(8) H(8) 107.1 . . 0_555 no H(7) C(8) H(9) 108.0 . . 0_555 no H(8) C(8) H(9) 107.5 . . 0_555 no C(4) C(9) H(10) 110.7 . . 0_555 no C(4) C(9) H(11) 110.3 . . 0_555 no C(4) C(9) H(12) 111.1 . . 0_555 no H(10) C(9) H(11) 107.3 . . 0_555 no H(10) C(9) H(12) 109.2 . . 0_555 no H(11) C(9) H(12) 108.1 . . 0_555 no C(5) C(10) H(13) 112.6 . . 0_555 no C(5) C(10) H(14) 111.3 . . 0_555 no C(5) C(10) H(15) 111.8 . . 0_555 no H(13) C(10) H(14) 107.4 . . 0_555 no H(13) C(10) H(15) 106.8 . . 0_555 no H(14) C(10) H(15) 106.5 . . 0_555 no P(1) C(11) C(12) 117.6(10) . . 0_555 yes P(1) C(11) C(16) 122(1) . . 0_555 yes C(12) C(11) C(16) 119(1) . . 0_555 yes C(11) C(12) C(13) 120(1) . . 0_555 yes C(11) C(12) H(16) 120.7 . . 0_555 no C(13) C(12) H(16) 119.1 . . 0_555 no C(12) C(13) C(14) 118(1) . . 0_555 yes C(12) C(13) H(17) 124.2 . . 0_555 no C(14) C(13) H(17) 116.8 . . 0_555 no C(13) C(14) C(15) 120(1) . . 0_555 yes C(13) C(14) H(18) 124.5 . . 0_555 no C(15) C(14) H(18) 115.0 . . 0_555 no C(14) C(15) C(16) 120(1) . . 0_555 yes C(14) C(15) H(19) 120.8 . . 0_555 no C(16) C(15) H(19) 118.3 . . 0_555 no C(11) C(16) C(15) 119(1) . . 0_555 yes C(11) C(16) H(20) 120.9 . . 0_555 no C(15) C(16) H(20) 119.5 . . 0_555 no P(1) C(17) C(18) 122.1(9) . . 0_555 yes P(1) C(17) C(22) 118.9(9) . . 0_555 yes C(18) C(17) C(22) 119(1) . . 0_555 yes C(17) C(18) C(19) 119(1) . . 0_555 yes C(17) C(18) H(21) 121.5 . . 0_555 no C(19) C(18) H(21) 119.3 . . 0_555 no C(18) C(19) C(20) 119(1) . . 0_555 yes C(18) C(19) H(22) 121.3 . . 0_555 no C(20) C(19) H(22) 119.5 . . 0_555 no C(19) C(20) C(21) 121(1) . . 0_555 yes C(19) C(20) H(23) 117.6 . . 0_555 no C(21) C(20) H(23) 121.0 . . 0_555 no C(20) C(21) C(22) 119(1) . . 0_555 yes C(20) C(21) H(24) 118.2 . . 0_555 no C(22) C(21) H(24) 122.1 . . 0_555 no C(17) C(22) C(21) 121(1) . . 0_555 yes C(17) C(22) H(25) 121.9 . . 0_555 no C(21) C(22) H(25) 116.5 . . 0_555 no P(1) C(23) C(24) 123.6(9) . . 0_555 yes P(1) C(23) C(28) 114.2(8) . . 0_555 yes C(24) C(23) C(28) 121(1) . . 0_555 yes O(1) C(24) C(23) 114(1) . . 0_555 yes O(1) C(24) C(25) 124(1) . . 0_555 yes C(23) C(24) C(25) 120(1) . . 0_555 yes C(24) C(25) C(26) 118(1) . . 0_555 yes C(24) C(25) H(26) 121.7 . . 0_555 no C(26) C(25) H(26) 119.9 . . 0_555 no C(25) C(26) C(27) 123(1) . . 0_555 yes C(25) C(26) H(27) 120.2 . . 0_555 no C(27) C(26) H(27) 115.9 . . 0_555 no C(26) C(27) C(28) 119(1) . . 0_555 yes C(26) C(27) H(28) 121.3 . . 0_555 no C(28) C(27) H(28) 119.3 . . 0_555 no O(2) C(28) C(23) 122.5(10) . . 0_555 yes O(2) C(28) C(27) 121(1) . . 0_555 yes C(23) C(28) C(27) 116(1) . . 0_555 yes O(1) C(29) H(29) 111.2 . . 0_555 no O(1) C(29) H(30) 112.3 . . 0_555 no O(1) C(29) H(31) 112.3 . . 0_555 no H(29) C(29) H(30) 106.6 . . 0_555 no H(29) C(29) H(31) 106.7 . . 0_555 no H(30) C(29) H(31) 107.4 . . 0_555 no Ir(1) C(30) O(3) 117.3(9) . . 0_555 yes Ir(1) C(30) C(32) 125.7(8) . . 0_555 yes O(3) C(30) C(32) 116(1) . . 0_555 yes O(3) C(31) H(32) 113.4 . . 0_555 no O(3) C(31) H(33) 111.3 . . 0_555 no O(3) C(31) H(34) 112.4 . . 0_555 no H(32) C(31) H(33) 106.1 . . 0_555 no H(32) C(31) H(34) 107.7 . . 0_555 no H(33) C(31) H(34) 105.4 . . 0_555 no C(30) C(32) C(33) 111.5(9) . . 0_555 yes C(30) C(32) H(35) 108.4 . . 0_555 no C(30) C(32) H(36) 108.9 . . 0_555 no C(33) C(32) H(35) 110.7 . . 0_555 no C(33) C(32) H(36) 111.4 . . 0_555 no H(35) C(32) H(36) 105.7 . . 0_555 no C(32) C(33) C(34) 121(1) . . 0_555 yes C(32) C(33) C(38) 119(1) . . 0_555 yes C(34) C(33) C(38) 118(1) . . 0_555 yes C(33) C(34) C(35) 118(1) . . 0_555 yes C(33) C(34) H(37) 119.8 . . 0_555 no C(35) C(34) H(37) 121.3 . . 0_555 no C(34) C(35) C(36) 121(1) . . 0_555 yes C(34) C(35) H(38) 119.0 . . 0_555 no C(36) C(35) H(38) 119.6 . . 0_555 no C(35) C(36) C(37) 119(1) . . 0_555 yes C(35) C(36) H(39) 120.7 . . 0_555 no C(37) C(36) H(39) 119.7 . . 0_555 no C(36) C(37) C(38) 121(1) . . 0_555 yes C(36) C(37) H(40) 117.9 . . 0_555 no C(38) C(37) H(40) 120.5 . . 0_555 no C(33) C(38) C(37) 119(1) . . 0_555 yes C(33) C(38) H(41) 120.4 . . 0_555 no C(37) C(38) H(41) 119.9 . . 0_555 no #------------------------------------------------------------------------------ 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 Ir(1) P(1) C(11) C(12) -55.4(10) 0_555 19_1 5_555 55_5 yes Ir(1) P(1) C(11) C(16) 119.9(10) 0_555 19_1 5_555 55_5 yes Ir(1) P(1) C(17) C(18) 108.0(9) 0_555 19_1 5_555 55_5 yes Ir(1) P(1) C(17) C(22) -73.4(9) 0_555 19_1 5_555 55_5 yes Ir(1) P(1) C(23) C(24) 173.1(9) 0_555 19_1 5_555 55_5 yes Ir(1) P(1) C(23) C(28) 1.2(9) 0_555 19_1 5_555 55_5 yes Ir(1) O(2) C(28) C(23) 5(1) 0_555 19_1 5_555 55_5 yes Ir(1) O(2) C(28) C(27) -173.6(8) 0_555 19_1 5_555 55_5 yes Ir(1) C(1) C(2) C(3) 61.4(9) 0_555 19_1 5_555 55_5 yes Ir(1) C(1) C(2) C(7) -122(1) 0_555 19_1 5_555 55_5 yes Ir(1) C(1) C(5) C(4) -65.2(8) 0_555 19_1 5_555 55_5 yes Ir(1) C(1) C(5) C(10) 128(1) 0_555 19_1 5_555 55_5 yes Ir(1) C(2) C(1) C(5) -58.4(8) 0_555 19_1 5_555 55_5 yes Ir(1) C(2) C(1) C(6) 128(1) 0_555 19_1 5_555 55_5 yes Ir(1) C(2) C(3) C(4) 63.4(8) 0_555 19_1 5_555 55_5 yes Ir(1) C(2) C(3) C(8) -119(1) 0_555 19_1 5_555 55_5 yes Ir(1) C(3) C(2) C(1) -63.0(9) 0_555 19_1 5_555 55_5 yes Ir(1) C(3) C(2) C(7) 121(1) 0_555 19_1 5_555 55_5 yes Ir(1) C(3) C(4) C(5) 60.1(9) 0_555 19_1 5_555 55_5 yes Ir(1) C(3) C(4) C(9) -122(1) 0_555 19_1 5_555 55_5 yes Ir(1) C(4) C(3) C(2) -63.7(8) 0_555 19_1 5_555 55_5 yes Ir(1) C(4) C(3) C(8) 119(1) 0_555 19_1 5_555 55_5 yes Ir(1) C(4) C(5) C(1) 66.8(8) 0_555 19_1 5_555 55_5 yes Ir(1) C(4) C(5) C(10) -125(1) 0_555 19_1 5_555 55_5 yes Ir(1) C(5) C(1) C(2) 60.1(9) 0_555 19_1 5_555 55_5 yes Ir(1) C(5) C(1) C(6) -126(1) 0_555 19_1 5_555 55_5 yes Ir(1) C(5) C(4) C(3) -61.3(9) 0_555 19_1 5_555 55_5 yes Ir(1) C(5) C(4) C(9) 121(1) 0_555 19_1 5_555 55_5 yes Ir(1) C(30) O(3) C(31) -175.8(10) 0_555 19_1 5_555 55_5 yes Ir(1) C(30) C(32) C(33) -108(1) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) O(2) C(28) -3.8(7) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(1) C(2) 116.4(8) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(1) C(5) -123.7(7) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(1) C(6) -7(1) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(2) C(1) -73.8(8) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(2) C(3) 168.4(8) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(2) C(7) 50(1) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(3) C(2) -21(1) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(3) C(4) -136.7(8) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(3) C(8) 99(1) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(4) C(3) 123(1) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(4) C(5) 3(1) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(4) C(9) -116(1) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(5) C(1) 67.7(8) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(5) C(4) -178.3(8) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(5) C(10) -58(1) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(30) O(3) 106.4(8) 0_555 19_1 5_555 55_5 yes P(1) Ir(1) C(30) C(32) -75.5(9) 0_555 19_1 5_555 55_5 yes P(1) C(11) C(12) C(13) 173.9(9) 0_555 19_1 5_555 55_5 yes P(1) C(11) C(16) C(15) -173(1) 0_555 19_1 5_555 55_5 yes P(1) C(17) C(18) C(19) -180.0(9) 0_555 19_1 5_555 55_5 yes P(1) C(17) C(22) C(21) -179(1) 0_555 19_1 5_555 55_5 yes P(1) C(23) C(24) O(1) 7(1) 0_555 19_1 5_555 55_5 yes P(1) C(23) C(24) C(25) -172.5(9) 0_555 19_1 5_555 55_5 yes P(1) C(23) C(28) O(2) -4(1) 0_555 19_1 5_555 55_5 yes P(1) C(23) C(28) C(27) 175.0(8) 0_555 19_1 5_555 55_5 yes O(1) C(24) C(23) C(28) 178(1) 0_555 19_1 5_555 55_5 yes O(1) C(24) C(25) C(26) 178(1) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) P(1) C(11) -117.9(5) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) P(1) C(17) 114.8(5) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) P(1) C(23) 1.1(4) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(1) C(2) 28.6(10) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(1) C(5) 148.4(7) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(1) C(6) -95(1) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(2) C(1) -157.9(8) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(2) C(3) 84.2(9) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(2) C(7) -33(1) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(3) C(2) -98.1(9) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(3) C(4) 146.8(8) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(3) C(8) 23(1) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(4) C(3) -39.7(10) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(4) C(5) -159.1(8) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(4) C(9) 81(1) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(5) C(1) -69(1) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(5) C(4) 44(1) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(5) C(10) 164.6(9) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(30) O(3) -171.3(8) 0_555 19_1 5_555 55_5 yes O(2) Ir(1) C(30) C(32) 6.9(9) 0_555 19_1 5_555 55_5 yes O(2) C(28) C(23) C(24) -176(1) 0_555 19_1 5_555 55_5 yes O(2) C(28) C(27) C(26) 177(1) 0_555 19_1 5_555 55_5 yes O(3) C(30) Ir(1) C(1) 2(1) 0_555 19_1 5_555 55_5 yes O(3) C(30) Ir(1) C(2) -66(1) 0_555 19_1 5_555 55_5 yes O(3) C(30) Ir(1) C(3) -80.4(10) 0_555 19_1 5_555 55_5 yes O(3) C(30) Ir(1) C(4) -50.0(9) 0_555 19_1 5_555 55_5 yes O(3) C(30) Ir(1) C(5) -12.1(9) 0_555 19_1 5_555 55_5 yes O(3) C(30) C(32) C(33) 69(1) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) P(1) C(11) 114.1(6) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) P(1) C(17) -13.2(6) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) P(1) C(23) -126.9(5) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) O(2) C(28) 92.4(9) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(2) C(3) -117(1) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(2) C(7) 123(1) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(3) C(2) 36.1(8) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(3) C(4) -79.0(9) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(3) C(8) 157(1) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(4) C(3) 80.5(9) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(4) C(5) -38.9(8) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(4) C(9) -158(1) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(5) C(4) 113(1) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(5) C(10) -125(1) 0_555 19_1 5_555 55_5 yes C(1) Ir(1) C(30) C(32) -179.4(8) 0_555 19_1 5_555 55_5 yes C(1) C(2) Ir(1) C(3) 117(1) 0_555 19_1 5_555 55_5 yes C(1) C(2) Ir(1) C(4) 79.8(9) 0_555 19_1 5_555 55_5 yes C(1) C(2) Ir(1) C(5) 36.4(7) 0_555 19_1 5_555 55_5 yes C(1) C(2) Ir(1) C(30) 98(1) 0_555 19_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 0(1) 0_555 19_1 5_555 55_5 yes C(1) C(2) C(3) C(8) 177(1) 0_555 19_1 5_555 55_5 yes C(1) C(5) Ir(1) C(2) -35.3(7) 0_555 19_1 5_555 55_5 yes C(1) C(5) Ir(1) C(3) -78.2(9) 0_555 19_1 5_555 55_5 yes C(1) C(5) Ir(1) C(4) -113(1) 0_555 19_1 5_555 55_5 yes C(1) C(5) Ir(1) C(30) 165.0(7) 0_555 19_1 5_555 55_5 yes C(1) C(5) C(4) C(3) 5(1) 0_555 19_1 5_555 55_5 yes C(1) C(5) C(4) C(9) -171(1) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) P(1) C(11) 149.1(6) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) P(1) C(17) 21.8(6) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) P(1) C(23) -91.9(5) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) O(2) C(28) 108.9(8) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) C(1) C(5) 119(1) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) C(1) C(6) -124(1) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) C(3) C(4) -115(1) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) C(3) C(8) 121(1) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) C(4) C(3) 39.3(8) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) C(4) C(5) -80.1(9) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) C(4) C(9) 160(1) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) C(5) C(4) 78.7(9) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) C(5) C(10) -161(1) 0_555 19_1 5_555 55_5 yes C(2) Ir(1) C(30) C(32) 111(1) 0_555 19_1 5_555 55_5 yes C(2) C(1) Ir(1) C(3) -38.0(8) 0_555 19_1 5_555 55_5 yes C(2) C(1) Ir(1) C(4) -80.0(9) 0_555 19_1 5_555 55_5 yes C(2) C(1) Ir(1) C(5) -119(1) 0_555 19_1 5_555 55_5 yes C(2) C(1) Ir(1) C(30) -143.5(9) 0_555 19_1 5_555 55_5 yes C(2) C(1) C(5) C(4) -5(1) 0_555 19_1 5_555 55_5 yes C(2) C(1) C(5) C(10) -171(1) 0_555 19_1 5_555 55_5 yes C(2) C(3) Ir(1) C(4) 115(1) 0_555 19_1 5_555 55_5 yes C(2) C(3) Ir(1) C(5) 78.1(9) 0_555 19_1 5_555 55_5 yes C(2) C(3) Ir(1) C(30) 171.9(8) 0_555 19_1 5_555 55_5 yes C(2) C(3) C(4) C(5) -3(1) 0_555 19_1 5_555 55_5 yes C(2) C(3) C(4) C(9) 173(1) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) P(1) C(11) 163.4(9) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) P(1) C(17) 36.0(9) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) P(1) C(23) -77.6(9) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) O(2) C(28) 146.6(8) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) C(1) C(5) 81.8(8) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) C(1) C(6) -162(1) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) C(2) C(7) -118(1) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) C(4) C(5) -119(1) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) C(4) C(9) 120(1) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) C(5) C(4) 35.7(8) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) C(5) C(10) 155(1) 0_555 19_1 5_555 55_5 yes C(3) Ir(1) C(30) C(32) 97(1) 0_555 19_1 5_555 55_5 yes C(3) C(2) Ir(1) C(4) -38.1(8) 0_555 19_1 5_555 55_5 yes C(3) C(2) Ir(1) C(5) -81.5(9) 0_555 19_1 5_555 55_5 yes C(3) C(2) Ir(1) C(30) -18(1) 0_555 19_1 5_555 55_5 yes C(3) C(2) C(1) C(5) 3(1) 0_555 19_1 5_555 55_5 yes C(3) C(2) C(1) C(6) -170(1) 0_555 19_1 5_555 55_5 yes C(3) C(4) Ir(1) C(5) 119(1) 0_555 19_1 5_555 55_5 yes C(3) C(4) Ir(1) C(30) -133.6(9) 0_555 19_1 5_555 55_5 yes C(3) C(4) C(5) C(10) 172(1) 0_555 19_1 5_555 55_5 yes C(4) Ir(1) P(1) C(11) 76(1) 0_555 19_1 5_555 55_5 yes C(4) Ir(1) P(1) C(17) -50(1) 0_555 19_1 5_555 55_5 yes C(4) Ir(1) P(1) C(23) -164(1) 0_555 19_1 5_555 55_5 yes C(4) Ir(1) O(2) C(28) 169.1(8) 0_555 19_1 5_555 55_5 yes C(4) Ir(1) C(1) C(5) 39.8(8) 0_555 19_1 5_555 55_5 yes C(4) Ir(1) C(1) C(6) 155(1) 0_555 19_1 5_555 55_5 yes C(4) Ir(1) C(2) C(7) -156(1) 0_555 19_1 5_555 55_5 yes C(4) Ir(1) C(3) C(8) -123(1) 0_555 19_1 5_555 55_5 yes C(4) Ir(1) C(5) C(10) 120(1) 0_555 19_1 5_555 55_5 yes C(4) Ir(1) C(30) C(32) 128.1(10) 0_555 19_1 5_555 55_5 yes C(4) C(3) Ir(1) C(5) -37.0(8) 0_555 19_1 5_555 55_5 yes C(4) C(3) Ir(1) C(30) 56.8(10) 0_555 19_1 5_555 55_5 yes C(4) C(3) C(2) C(7) -175(1) 0_555 19_1 5_555 55_5 yes C(4) C(5) Ir(1) C(30) -81.1(9) 0_555 19_1 5_555 55_5 yes C(4) C(5) C(1) C(6) 168(1) 0_555 19_1 5_555 55_5 yes C(5) Ir(1) P(1) C(11) 79.5(6) 0_555 19_1 5_555 55_5 yes C(5) Ir(1) P(1) C(17) -47.8(6) 0_555 19_1 5_555 55_5 yes C(5) Ir(1) P(1) C(23) -161.5(6) 0_555 19_1 5_555 55_5 yes C(5) Ir(1) O(2) C(28) 138(1) 0_555 19_1 5_555 55_5 yes C(5) Ir(1) C(1) C(6) 115(1) 0_555 19_1 5_555 55_5 yes C(5) Ir(1) C(2) C(7) 160(1) 0_555 19_1 5_555 55_5 yes C(5) Ir(1) C(3) C(8) -160(1) 0_555 19_1 5_555 55_5 yes C(5) Ir(1) C(4) C(9) -119(1) 0_555 19_1 5_555 55_5 yes C(5) Ir(1) C(30) C(32) 166.0(9) 0_555 19_1 5_555 55_5 yes C(5) C(1) Ir(1) C(30) -23(1) 0_555 19_1 5_555 55_5 yes C(5) C(1) C(2) C(7) 178(1) 0_555 19_1 5_555 55_5 yes C(5) C(4) Ir(1) C(30) 107.0(9) 0_555 19_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 179(1) 0_555 19_1 5_555 55_5 yes C(6) C(1) Ir(1) C(30) 92(1) 0_555 19_1 5_555 55_5 yes C(6) C(1) C(2) C(7) 5(2) 0_555 19_1 5_555 55_5 yes C(6) C(1) C(5) C(10) 1(1) 0_555 19_1 5_555 55_5 yes C(7) C(2) Ir(1) C(30) -137(1) 0_555 19_1 5_555 55_5 yes C(7) C(2) C(3) C(8) 1(2) 0_555 19_1 5_555 55_5 yes C(8) C(3) Ir(1) C(30) -67(1) 0_555 19_1 5_555 55_5 yes C(8) C(3) C(4) C(9) -3(2) 0_555 19_1 5_555 55_5 yes C(9) C(4) Ir(1) C(30) -12(1) 0_555 19_1 5_555 55_5 yes C(9) C(4) C(5) C(10) -4(2) 0_555 19_1 5_555 55_5 yes C(10) C(5) Ir(1) C(30) 39(1) 0_555 19_1 5_555 55_5 yes C(11) P(1) Ir(1) C(30) -28.2(6) 0_555 19_1 5_555 55_5 yes C(11) P(1) C(17) C(18) -21(1) 0_555 19_1 5_555 55_5 yes C(11) P(1) C(17) C(22) 156.8(9) 0_555 19_1 5_555 55_5 yes C(11) P(1) C(23) C(24) -66(1) 0_555 19_1 5_555 55_5 yes C(11) P(1) C(23) C(28) 121.2(8) 0_555 19_1 5_555 55_5 yes C(11) C(12) C(13) C(14) 0(1) 0_555 19_1 5_555 55_5 yes C(11) C(16) C(15) C(14) 0(2) 0_555 19_1 5_555 55_5 yes C(12) C(11) P(1) C(17) 77.9(10) 0_555 19_1 5_555 55_5 yes C(12) C(11) P(1) C(23) -168.3(9) 0_555 19_1 5_555 55_5 yes C(12) C(11) C(16) C(15) 1(1) 0_555 19_1 5_555 55_5 yes C(12) C(13) C(14) C(15) 1(2) 0_555 19_1 5_555 55_5 yes C(13) C(12) C(11) C(16) -1(1) 0_555 19_1 5_555 55_5 yes C(13) C(14) C(15) C(16) -1(2) 0_555 19_1 5_555 55_5 yes C(16) C(11) P(1) C(17) -106(1) 0_555 19_1 5_555 55_5 yes C(16) C(11) P(1) C(23) 6(1) 0_555 19_1 5_555 55_5 yes C(17) P(1) Ir(1) C(30) -155.5(5) 0_555 19_1 5_555 55_5 yes C(17) P(1) C(23) C(24) 48(1) 0_555 19_1 5_555 55_5 yes C(17) P(1) C(23) C(28) -123.1(9) 0_555 19_1 5_555 55_5 yes C(17) C(18) C(19) C(20) 0(1) 0_555 19_1 5_555 55_5 yes C(17) C(22) C(21) C(20) 0(2) 0_555 19_1 5_555 55_5 yes C(18) C(17) P(1) C(23) -140.2(9) 0_555 19_1 5_555 55_5 yes C(18) C(17) C(22) C(21) -1(1) 0_555 19_1 5_555 55_5 yes C(18) C(19) C(20) C(21) -1(2) 0_555 19_1 5_555 55_5 yes C(19) C(18) C(17) C(22) 1(1) 0_555 19_1 5_555 55_5 yes C(19) C(20) C(21) C(22) 1(2) 0_555 19_1 5_555 55_5 yes C(22) C(17) P(1) C(23) 38(1) 0_555 19_1 5_555 55_5 yes C(23) P(1) Ir(1) C(30) 90.8(5) 0_555 19_1 5_555 55_5 yes C(23) C(24) O(1) C(29) -172(1) 0_555 19_1 5_555 55_5 yes C(23) C(24) C(25) C(26) -1(1) 0_555 19_1 5_555 55_5 yes C(23) C(28) C(27) C(26) -2(1) 0_555 19_1 5_555 55_5 yes C(24) C(23) C(28) C(27) 2(1) 0_555 19_1 5_555 55_5 yes C(24) C(25) C(26) C(27) 1(2) 0_555 19_1 5_555 55_5 yes C(25) C(24) O(1) C(29) 7(1) 0_555 19_1 5_555 55_5 yes C(25) C(24) C(23) C(28) -1(1) 0_555 19_1 5_555 55_5 yes C(25) C(26) C(27) C(28) 0(2) 0_555 19_1 5_555 55_5 yes C(28) O(2) Ir(1) C(30) -92.5(8) 0_555 19_1 5_555 55_5 yes C(30) C(32) C(33) C(34) 43(1) 0_555 19_1 5_555 55_5 yes C(30) C(32) C(33) C(38) -136(1) 0_555 19_1 5_555 55_5 yes C(31) O(3) C(30) C(32) 5(1) 0_555 19_1 5_555 55_5 yes C(32) C(33) C(34) C(35) -179(1) 0_555 19_1 5_555 55_5 yes C(32) C(33) C(38) C(37) 178(1) 0_555 19_1 5_555 55_5 yes C(33) C(34) C(35) C(36) 0(2) 0_555 19_1 5_555 55_5 yes C(33) C(38) C(37) C(36) 0(2) 0_555 19_1 5_555 55_5 yes C(34) C(33) C(38) C(37) -1(1) 0_555 19_1 5_555 55_5 yes C(34) C(35) C(36) C(37) 0(2) 0_555 19_1 5_555 55_5 yes C(35) C(34) C(33) C(38) 1(1) 0_555 19_1 5_555 55_5 yes C(35) C(36) C(37) C(38) 0(2) 0_555 19_1 5_555 55_5 yes C(35) C(36) C(37) C(38) 0(2) 0_555 19_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(3) 3.51(2) . 2_555 ? F(1) C(2) 3.53(2) . 2_555 ? F(2) C(10) 3.48(2) . . ? F(3) C(31) 3.38(2) . 2_545 ? F(3) C(9) 3.51(2) . 4_454 ? F(4) C(29) 3.42(2) . 3_665 ? F(4) C(13) 3.52(2) . . ? F(4) C(1) 3.57(2) . 2_555 ? F(5) C(8) 3.45(2) . 4_454 ? F(5) C(19) 3.47(2) . . ? F(5) C(29) 3.50(2) . 3_665 ? F(5) C(18) 3.53(2) . . ? F(6) C(7) 3.47(2) . 2_555 ? F(6) C(14) 3.53(2) . 2_545 ? F(6) C(2) 3.53(2) . 2_555 ? F(6) C(6) 3.57(2) . 2_555 ? C(8) C(25) 3.47(2) . 2_645 ? C(19) C(35) 3.38(2) . 4_454 ? C(20) C(35) 3.45(2) . 4_454 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_18a_[Cp*IrCl(BDMPP-P,O)(MeOOCC=CCOOMe)] _database_code_CSD 169066 _audit_creation_date 'Thu Jul 26 17:34:23 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C37 H41 Cl Ir O8 P ' _chemical_formula_moiety 'C37 H41 Cl Ir O8 P ' _chemical_formula_weight 872.37 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 11.049(3) _cell_length_b 16.085(3) _cell_length_c 19.689(4) _cell_angle_alpha 90 _cell_angle_beta 96.17(2) _cell_angle_gamma 90 _cell_volume 3478(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 299.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 4.000 _exptl_crystal_size_mid 3.000 _exptl_crystal_size_min 0.500 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.665 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 4.023 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.531 _exptl_absorpt_correction_T_max 0.999 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 6711 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9993 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.44 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 0.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6112 _reflns_number_gt 4354 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.0825 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5967 _refine_ls_number_parameters 433 _refine_ls_goodness_of_fit_ref 1.412 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]' _refine_ls_shift/su_max 0.0735 _refine_diff_density_max 1.16 _refine_diff_density_min -1.20 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.02195(3) 0.20304(2) 0.34482(2) 0.0290(1) Uani 1.00 d . . . Cl(1) Cl 0.0108(2) 0.1591(2) 0.2269(1) 0.0451(8) Uani 1.00 d . . . P(1) P 0.2143(2) 0.2620(2) 0.3457(1) 0.0274(6) Uani 1.00 d . . . O(1) O -0.2459(7) 0.2876(5) 0.2495(5) 0.061(3) Uani 1.00 d . . . O(2) O -0.1027(6) 0.3498(5) 0.1968(4) 0.048(2) Uani 1.00 d . . . O(3) O -0.1898(10) 0.4682(6) 0.2876(5) 0.079(3) Uani 1.00 d . . . O(4) O -0.1052(8) 0.5142(5) 0.3871(5) 0.067(3) Uani 1.00 d . . . O(5) O 0.0315(6) 0.3807(4) 0.4139(3) 0.032(2) Uani 1.00 d . . . O(6) O 0.4425(6) 0.3607(5) 0.3617(4) 0.049(2) Uani 1.00 d . . . O(7) O 0.3700(7) 0.2776(5) 0.4878(4) 0.048(2) Uani 1.00 d . . . O(8) O 0.2812(7) 0.1060(5) 0.2969(4) 0.053(2) Uani 1.00 d . . . C(1) C -0.1343(9) 0.1279(7) 0.3708(6) 0.044(3) Uani 1.00 d . . . C(2) C -0.1111(9) 0.1913(7) 0.4203(5) 0.041(3) Uani 1.00 d . . . C(3) C 0.0110(9) 0.1780(7) 0.4545(5) 0.038(3) Uani 1.00 d . . . C(4) C 0.0552(10) 0.1025(7) 0.4264(6) 0.044(3) Uani 1.00 d . . . C(5) C -0.031(1) 0.0740(7) 0.3751(6) 0.045(3) Uani 1.00 d . . . C(6) C -0.026(1) -0.0026(8) 0.3330(7) 0.067(5) Uani 1.00 d . . . C(7) C -0.252(1) 0.1146(9) 0.3263(7) 0.061(4) Uani 1.00 d . . . C(8) C -0.200(1) 0.2560(9) 0.4394(6) 0.053(4) Uani 1.00 d . . . C(9) C 0.070(1) 0.2244(8) 0.5139(5) 0.048(3) Uani 1.00 d . . . C(10) C 0.164(1) 0.0533(8) 0.4580(7) 0.062(4) Uani 1.00 d . . . C(11) C -0.0551(9) 0.3144(7) 0.3128(6) 0.040(3) Uani 1.00 d . . . C(12) C -0.1463(10) 0.3161(7) 0.2503(6) 0.041(3) Uani 1.00 d . . . C(13) C -0.186(1) 0.354(1) 0.1369(7) 0.083(5) Uani 1.00 d . . . C(14) C -0.0418(9) 0.3829(6) 0.3511(5) 0.033(3) Uani 1.00 d . . . C(15) C -0.1181(10) 0.4587(7) 0.3387(6) 0.044(3) Uani 1.00 d . . . C(16) C -0.175(2) 0.5878(9) 0.3794(9) 0.088(6) Uani 1.00 d . . . C(17) C 0.2368(9) 0.3679(6) 0.3846(5) 0.032(3) Uani 1.00 d . . . C(18) C 0.1473(9) 0.4128(6) 0.4118(6) 0.038(3) Uani 1.00 d . . . C(19) C 0.170(1) 0.4891(8) 0.4419(7) 0.055(4) Uani 1.00 d . . . C(20) C 0.284(1) 0.5240(8) 0.4436(7) 0.059(4) Uani 1.00 d . . . C(21) C 0.3738(10) 0.4833(8) 0.4156(7) 0.051(4) Uani 1.00 d . . . C(22) C 0.354(1) 0.4041(7) 0.3859(6) 0.042(3) Uani 1.00 d . . . C(23) C 0.549(1) 0.4018(9) 0.3492(7) 0.061(4) Uani 1.00 d . . . C(24) C 0.3324(9) 0.1949(6) 0.3888(5) 0.034(3) Uani 1.00 d . . . C(25) C 0.4012(9) 0.2108(7) 0.4528(6) 0.041(3) Uani 1.00 d . . . C(26) C 0.492(1) 0.1539(9) 0.4764(6) 0.054(4) Uani 1.00 d . . . C(27) C 0.516(1) 0.0857(9) 0.4405(8) 0.061(4) Uani 1.00 d . . . C(28) C 0.449(1) 0.0665(8) 0.3789(7) 0.059(4) Uani 1.00 d . . . C(29) C 0.3553(9) 0.1201(7) 0.3539(6) 0.041(3) Uani 1.00 d . . . C(30) C 0.460(1) 0.3104(9) 0.5366(7) 0.067(4) Uani 1.00 d . . . C(31) C 0.316(2) 0.0465(10) 0.2498(9) 0.096(6) Uani 1.00 d . . . C(32) C 0.2669(9) 0.2820(6) 0.2606(5) 0.032(3) Uani 1.00 d . . . C(33) C 0.380(1) 0.2570(7) 0.2439(6) 0.048(3) Uani 1.00 d . . . C(34) C 0.409(1) 0.2733(9) 0.1773(7) 0.066(5) Uani 1.00 d . . . C(35) C 0.330(1) 0.3168(9) 0.1320(7) 0.067(5) Uani 1.00 d . . . C(36) C 0.220(1) 0.3398(8) 0.1482(6) 0.056(4) Uani 1.00 d . . . C(37) C 0.1878(9) 0.3237(7) 0.2137(5) 0.038(3) Uani 1.00 d . . . H(1) H -0.0888 -0.0397 0.3401 0.0795 Uiso 1.00 calc . . . H(2) H -0.0330 0.0124 0.2850 0.0795 Uiso 1.00 calc . . . H(3) H 0.0513 -0.0299 0.3430 0.0795 Uiso 1.00 calc . . . H(4) H -0.2697 0.1621 0.2981 0.0729 Uiso 1.00 calc . . . H(5) H -0.2439 0.0673 0.2972 0.0729 Uiso 1.00 calc . . . H(6) H -0.3159 0.1049 0.3533 0.0729 Uiso 1.00 calc . . . H(7) H -0.1623 0.2916 0.4743 0.0620 Uiso 1.00 calc . . . H(8) H -0.2282 0.2890 0.4007 0.0620 Uiso 1.00 calc . . . H(9) H -0.2686 0.2298 0.4562 0.0620 Uiso 1.00 calc . . . H(10) H 0.0791 0.1904 0.5530 0.0588 Uiso 1.00 calc . . . H(11) H 0.1488 0.2430 0.5038 0.0588 Uiso 1.00 calc . . . H(12) H 0.0224 0.2721 0.5221 0.0588 Uiso 1.00 calc . . . H(13) H 0.1403 0.0029 0.4767 0.0730 Uiso 1.00 calc . . . H(14) H 0.2166 0.0398 0.4222 0.0730 Uiso 1.00 calc . . . H(15) H 0.2118 0.0851 0.4914 0.0730 Uiso 1.00 calc . . . H(16) H 0.1047 0.5180 0.4611 0.0639 Uiso 1.00 calc . . . H(17) H 0.3012 0.5773 0.4649 0.0769 Uiso 1.00 calc . . . H(18) H 0.4536 0.5080 0.4160 0.0618 Uiso 1.00 calc . . . H(19) H 0.6076 0.3643 0.3336 0.0787 Uiso 1.00 calc . . . H(20) H 0.5343 0.4454 0.3172 0.0787 Uiso 1.00 calc . . . H(21) H 0.5882 0.4265 0.3916 0.0787 Uiso 1.00 calc . . . H(22) H 0.5387 0.1619 0.5200 0.0666 Uiso 1.00 calc . . . H(23) H 0.5807 0.0480 0.4569 0.0760 Uiso 1.00 calc . . . H(24) H 0.4658 0.0165 0.3520 0.0717 Uiso 1.00 calc . . . H(25) H 0.3294 -0.0080 0.2711 0.1217 Uiso 1.00 calc . . . H(26) H 0.2612 0.0400 0.2102 0.1217 Uiso 1.00 calc . . . H(27) H 0.3960 0.0610 0.2344 0.1217 Uiso 1.00 calc . . . H(28) H 0.4365 0.2269 0.2763 0.0576 Uiso 1.00 calc . . . H(29) H 0.4869 0.2551 0.1641 0.0789 Uiso 1.00 calc . . . H(30) H 0.3535 0.3312 0.0874 0.0835 Uiso 1.00 calc . . . H(31) H 0.1637 0.3687 0.1143 0.0659 Uiso 1.00 calc . . . H(32) H 0.1095 0.3421 0.2257 0.0490 Uiso 1.00 calc . . . H(33) H -0.2546 0.3862 0.1454 0.1005 Uiso 1.00 calc . . . H(34) H -0.1477 0.3789 0.1007 0.1005 Uiso 1.00 calc . . . H(35) H -0.2121 0.2994 0.1232 0.1005 Uiso 1.00 calc . . . H(36) H -0.1625 0.6249 0.4160 0.1052 Uiso 1.00 calc . . . H(37) H -0.1613 0.6176 0.3375 0.1052 Uiso 1.00 calc . . . H(38) H -0.2639 0.5752 0.3730 0.1052 Uiso 1.00 calc . . . H(39) H 0.4857 0.2715 0.5707 0.0815 Uiso 1.00 calc . . . H(40) H 0.5294 0.3290 0.5149 0.0815 Uiso 1.00 calc . . . H(41) H 0.4291 0.3592 0.5585 0.0815 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0230(2) 0.0356(2) 0.0277(2) -0.0039(2) -0.0002(1) -0.0036(2) Cl(1) 0.047(2) 0.055(2) 0.032(1) -0.007(1) -0.003(1) -0.012(1) P(1) 0.023(1) 0.038(1) 0.021(1) -0.0019(10) 0.0000(9) -0.0017(10) O(1) 0.032(5) 0.079(6) 0.066(6) -0.006(4) -0.014(4) -0.007(5) O(2) 0.034(4) 0.080(6) 0.030(4) 0.013(4) -0.007(3) 0.007(4) O(3) 0.097(8) 0.068(6) 0.064(7) 0.033(5) -0.033(6) -0.016(5) O(4) 0.075(6) 0.050(5) 0.070(6) 0.026(4) -0.023(5) -0.021(4) O(5) 0.029(3) 0.044(4) 0.023(3) -0.003(3) -0.002(3) -0.001(3) O(6) 0.030(4) 0.062(5) 0.055(5) -0.007(3) 0.010(3) -0.001(4) O(7) 0.041(4) 0.067(5) 0.034(4) 0.003(4) -0.004(3) -0.013(4) O(8) 0.051(5) 0.043(4) 0.064(6) 0.004(4) 0.000(4) -0.010(4) C(1) 0.032(6) 0.060(7) 0.040(6) -0.018(5) 0.002(5) -0.002(5) C(2) 0.027(5) 0.063(7) 0.034(6) -0.002(5) 0.008(4) -0.002(5) C(3) 0.030(5) 0.064(7) 0.020(5) -0.012(5) 0.003(4) -0.005(4) C(4) 0.043(6) 0.042(6) 0.050(7) -0.008(5) 0.016(5) 0.009(5) C(5) 0.042(6) 0.046(6) 0.052(7) -0.014(5) 0.023(5) -0.011(5) C(6) 0.085(10) 0.052(8) 0.066(10) -0.006(7) 0.016(7) -0.021(6) C(7) 0.039(7) 0.088(9) 0.055(8) -0.031(6) -0.002(5) -0.014(7) C(8) 0.041(7) 0.077(9) 0.044(7) 0.005(6) 0.018(5) 0.004(6) C(9) 0.051(7) 0.078(8) 0.016(5) -0.005(6) 0.003(5) 0.008(5) C(10) 0.050(8) 0.064(8) 0.073(10) 0.001(6) 0.005(6) 0.025(7) C(11) 0.022(5) 0.054(7) 0.043(6) -0.005(4) 0.004(4) -0.007(5) C(12) 0.034(6) 0.045(6) 0.040(6) 0.009(5) -0.008(5) -0.008(5) C(13) 0.061(9) 0.13(1) 0.049(9) 0.032(9) -0.016(7) -0.013(9) C(14) 0.032(5) 0.045(6) 0.020(5) -0.006(4) -0.002(4) 0.006(4) C(15) 0.036(6) 0.053(7) 0.041(7) 0.008(5) -0.002(5) 0.002(5) C(16) 0.10(1) 0.067(9) 0.09(1) 0.034(8) -0.032(9) -0.031(8) C(17) 0.033(5) 0.044(6) 0.019(5) -0.006(4) -0.001(4) 0.000(4) C(18) 0.031(5) 0.035(5) 0.045(6) 0.002(4) -0.005(4) -0.006(5) C(19) 0.047(7) 0.055(7) 0.059(8) 0.002(6) -0.004(6) -0.019(6) C(20) 0.054(8) 0.047(7) 0.074(9) -0.008(6) -0.001(6) -0.024(6) C(21) 0.035(6) 0.056(7) 0.061(8) -0.023(5) -0.005(5) -0.008(6) C(22) 0.048(7) 0.043(6) 0.034(6) -0.011(5) -0.006(5) -0.001(5) C(23) 0.032(6) 0.071(9) 0.08(1) -0.009(6) 0.007(6) 0.005(7) C(24) 0.024(5) 0.047(6) 0.030(5) -0.004(4) 0.006(4) 0.005(4) C(25) 0.030(5) 0.054(7) 0.036(6) -0.006(5) -0.004(4) 0.013(5) C(26) 0.038(6) 0.086(9) 0.035(6) -0.002(6) -0.009(5) 0.012(6) C(27) 0.035(7) 0.075(9) 0.071(10) 0.012(6) 0.001(6) 0.023(7) C(28) 0.052(8) 0.047(7) 0.08(1) 0.012(6) 0.026(7) 0.017(7) C(29) 0.030(5) 0.046(6) 0.049(7) 0.001(4) 0.013(5) 0.004(5) C(30) 0.058(8) 0.10(1) 0.040(7) -0.020(7) -0.019(6) -0.002(7) C(31) 0.14(2) 0.07(1) 0.07(1) 0.02(1) 0.01(1) -0.035(9) C(32) 0.027(5) 0.036(5) 0.034(5) -0.006(4) 0.008(4) 0.003(4) C(33) 0.053(7) 0.049(7) 0.045(7) 0.004(5) 0.021(6) 0.004(5) C(34) 0.071(9) 0.074(9) 0.062(9) 0.016(7) 0.042(8) 0.010(7) C(35) 0.08(1) 0.073(9) 0.057(9) -0.012(7) 0.031(8) 0.005(7) C(36) 0.057(8) 0.068(8) 0.042(7) -0.014(6) 0.002(6) 0.006(6) C(37) 0.038(6) 0.051(6) 0.025(5) -0.003(5) -0.002(4) -0.001(4) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) Cl(1) 2.417(3) . . yes Ir(1) P(1) 2.325(2) . . yes Ir(1) C(1) 2.212(10) . . yes Ir(1) C(2) 2.21(1) . . yes Ir(1) C(3) 2.213(10) . . yes Ir(1) C(4) 2.28(1) . . yes Ir(1) C(5) 2.25(1) . . yes Ir(1) C(11) 2.05(1) . . yes P(1) C(17) 1.874(10) . . yes P(1) C(24) 1.83(1) . . yes P(1) C(32) 1.859(10) . . yes O(1) C(12) 1.19(1) . . yes O(2) C(12) 1.32(1) . . yes O(2) C(13) 1.42(1) . . yes O(3) C(15) 1.22(1) . . yes O(4) C(15) 1.30(1) . . yes O(4) C(16) 1.41(2) . . yes O(5) C(14) 1.40(1) . . yes O(5) C(18) 1.38(1) . . yes O(6) C(22) 1.33(1) . . yes O(6) C(23) 1.40(1) . . yes O(7) C(25) 1.34(1) . . yes O(7) C(30) 1.41(1) . . yes O(8) C(29) 1.34(1) . . yes O(8) C(31) 1.42(2) . . yes C(1) C(2) 1.42(2) . . yes C(1) C(5) 1.43(2) . . yes C(1) C(7) 1.50(1) . . yes C(2) C(3) 1.46(1) . . yes C(2) C(8) 1.51(2) . . yes C(3) C(4) 1.44(2) . . yes C(3) C(9) 1.48(1) . . yes C(4) C(5) 1.39(2) . . yes C(4) C(10) 1.52(2) . . yes C(5) C(6) 1.49(2) . . yes C(11) C(12) 1.51(1) . . yes C(11) C(14) 1.33(1) . . yes C(14) C(15) 1.49(1) . . yes C(17) C(18) 1.38(1) . . yes C(17) C(22) 1.41(1) . . yes C(18) C(19) 1.37(1) . . yes C(19) C(20) 1.38(2) . . yes C(20) C(21) 1.35(2) . . yes C(21) C(22) 1.41(2) . . yes C(24) C(25) 1.42(1) . . yes C(24) C(29) 1.42(1) . . yes C(25) C(26) 1.40(2) . . yes C(26) C(27) 1.34(2) . . yes C(27) C(28) 1.38(2) . . yes C(28) C(29) 1.40(2) . . yes C(32) C(33) 1.39(1) . . yes C(32) C(37) 1.38(1) . . yes C(33) C(34) 1.41(2) . . yes C(34) C(35) 1.37(2) . . yes C(35) C(36) 1.34(2) . . yes C(36) C(37) 1.40(2) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Ir(1) P(1) 94.50(9) . . 0_555 yes Cl(1) Ir(1) C(1) 95.8(3) . . 0_555 yes Cl(1) Ir(1) C(2) 130.8(3) . . 0_555 yes Cl(1) Ir(1) C(3) 151.8(3) . . 0_555 yes Cl(1) Ir(1) C(4) 117.2(3) . . 0_555 yes Cl(1) Ir(1) C(5) 89.8(3) . . 0_555 yes Cl(1) Ir(1) C(11) 89.1(3) . . 0_555 yes P(1) Ir(1) C(1) 163.0(3) . . 0_555 yes P(1) Ir(1) C(2) 134.7(3) . . 0_555 yes P(1) Ir(1) C(3) 102.3(3) . . 0_555 yes P(1) Ir(1) C(4) 101.9(3) . . 0_555 yes P(1) Ir(1) C(5) 129.5(3) . . 0_555 yes P(1) Ir(1) C(11) 89.7(3) . . 0_555 yes C(1) Ir(1) C(2) 37.4(4) . . 0_555 yes C(1) Ir(1) C(3) 63.2(4) . . 0_555 yes C(1) Ir(1) C(4) 61.4(4) . . 0_555 yes C(1) Ir(1) C(5) 37.3(4) . . 0_555 yes C(1) Ir(1) C(11) 103.9(4) . . 0_555 yes C(2) Ir(1) C(3) 38.5(4) . . 0_555 yes C(2) Ir(1) C(4) 62.2(4) . . 0_555 yes C(2) Ir(1) C(5) 62.2(4) . . 0_555 yes C(2) Ir(1) C(11) 89.8(4) . . 0_555 yes C(3) Ir(1) C(4) 37.4(4) . . 0_555 yes C(3) Ir(1) C(5) 62.1(4) . . 0_555 yes C(3) Ir(1) C(11) 113.2(4) . . 0_555 yes C(4) Ir(1) C(5) 35.7(4) . . 0_555 yes C(4) Ir(1) C(11) 149.9(4) . . 0_555 yes C(5) Ir(1) C(11) 140.7(4) . . 0_555 yes Ir(1) P(1) C(17) 117.0(3) . . 0_555 yes Ir(1) P(1) C(24) 111.6(3) . . 0_555 yes Ir(1) P(1) C(32) 116.0(3) . . 0_555 yes C(17) P(1) C(24) 106.8(4) . . 0_555 yes C(17) P(1) C(32) 99.8(4) . . 0_555 yes C(24) P(1) C(32) 104.1(4) . . 0_555 yes C(12) O(2) C(13) 115(1) . . 0_555 yes C(15) O(4) C(16) 118.6(10) . . 0_555 yes C(14) O(5) C(18) 114.3(7) . . 0_555 yes C(22) O(6) C(23) 119.0(10) . . 0_555 yes C(25) O(7) C(30) 116.7(10) . . 0_555 yes C(29) O(8) C(31) 118(1) . . 0_555 yes Ir(1) C(1) C(2) 71.2(6) . . 0_555 yes Ir(1) C(1) C(5) 73.0(6) . . 0_555 yes Ir(1) C(1) C(7) 126.2(8) . . 0_555 yes C(2) C(1) C(5) 108.2(9) . . 0_555 yes C(2) C(1) C(7) 125(1) . . 0_555 yes C(5) C(1) C(7) 125(1) . . 0_555 yes Ir(1) C(2) C(1) 71.4(6) . . 0_555 yes Ir(1) C(2) C(3) 70.9(5) . . 0_555 yes Ir(1) C(2) C(8) 127.5(8) . . 0_555 yes C(1) C(2) C(3) 107.6(9) . . 0_555 yes C(1) C(2) C(8) 126(1) . . 0_555 yes C(3) C(2) C(8) 125(1) . . 0_555 yes Ir(1) C(3) C(2) 70.6(6) . . 0_555 yes Ir(1) C(3) C(4) 73.8(6) . . 0_555 yes Ir(1) C(3) C(9) 127.9(7) . . 0_555 yes C(2) C(3) C(4) 106.4(9) . . 0_555 yes C(2) C(3) C(9) 126(1) . . 0_555 yes C(4) C(3) C(9) 126(1) . . 0_555 yes Ir(1) C(4) C(3) 68.8(6) . . 0_555 yes Ir(1) C(4) C(5) 71.2(7) . . 0_555 yes Ir(1) C(4) C(10) 136.1(8) . . 0_555 yes C(3) C(4) C(5) 108.9(10) . . 0_555 yes C(3) C(4) C(10) 124(1) . . 0_555 yes C(5) C(4) C(10) 125(1) . . 0_555 yes Ir(1) C(5) C(1) 69.7(6) . . 0_555 yes Ir(1) C(5) C(4) 73.2(6) . . 0_555 yes Ir(1) C(5) C(6) 126.0(8) . . 0_555 yes C(1) C(5) C(4) 108.8(10) . . 0_555 yes C(1) C(5) C(6) 123(1) . . 0_555 yes C(4) C(5) C(6) 127(1) . . 0_555 yes Ir(1) C(11) C(12) 119.1(7) . . 0_555 yes Ir(1) C(11) C(14) 122.0(8) . . 0_555 yes C(12) C(11) C(14) 118.1(10) . . 0_555 yes O(1) C(12) O(2) 124(1) . . 0_555 yes O(1) C(12) C(11) 122(1) . . 0_555 yes O(2) C(12) C(11) 112.9(9) . . 0_555 yes O(5) C(14) C(11) 119.6(9) . . 0_555 yes O(5) C(14) C(15) 115.4(9) . . 0_555 yes C(11) C(14) C(15) 123.9(9) . . 0_555 yes O(3) C(15) O(4) 121(1) . . 0_555 yes O(3) C(15) C(14) 123(1) . . 0_555 yes O(4) C(15) C(14) 115.2(9) . . 0_555 yes P(1) C(17) C(18) 124.5(7) . . 0_555 yes P(1) C(17) C(22) 117.6(8) . . 0_555 yes C(18) C(17) C(22) 118.0(9) . . 0_555 yes O(5) C(18) C(17) 121.4(9) . . 0_555 yes O(5) C(18) C(19) 116.6(9) . . 0_555 yes C(17) C(18) C(19) 121.9(10) . . 0_555 yes C(18) C(19) C(20) 119(1) . . 0_555 yes C(19) C(20) C(21) 120(1) . . 0_555 yes C(20) C(21) C(22) 121(1) . . 0_555 yes O(6) C(22) C(17) 119.0(9) . . 0_555 yes O(6) C(22) C(21) 122.1(10) . . 0_555 yes C(17) C(22) C(21) 118(1) . . 0_555 yes P(1) C(24) C(25) 126.2(8) . . 0_555 yes P(1) C(24) C(29) 115.4(8) . . 0_555 yes C(25) C(24) C(29) 118.4(9) . . 0_555 yes O(7) C(25) C(24) 117.2(9) . . 0_555 yes O(7) C(25) C(26) 124(1) . . 0_555 yes C(24) C(25) C(26) 118(1) . . 0_555 yes C(25) C(26) C(27) 121(1) . . 0_555 yes C(26) C(27) C(28) 122(1) . . 0_555 yes C(27) C(28) C(29) 118(1) . . 0_555 yes O(8) C(29) C(24) 115.2(9) . . 0_555 yes O(8) C(29) C(28) 123(1) . . 0_555 yes C(24) C(29) C(28) 121(1) . . 0_555 yes P(1) C(32) C(33) 122.7(8) . . 0_555 yes P(1) C(32) C(37) 116.9(7) . . 0_555 yes C(33) C(32) C(37) 120.4(10) . . 0_555 yes C(32) C(33) C(34) 117(1) . . 0_555 yes C(33) C(34) C(35) 120(1) . . 0_555 yes C(34) C(35) C(36) 121(1) . . 0_555 yes C(35) C(36) C(37) 119(1) . . 0_555 yes C(32) C(37) C(36) 120(1) . . 0_555 yes #------------------------------------------------------------------------------ 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 Ir(1) P(1) C(17) C(18) -0.7(10) 0_555 20_1 5_555 55_5 yes Ir(1) P(1) C(17) C(22) 179.6(7) 0_555 20_1 5_555 55_5 yes Ir(1) P(1) C(24) C(25) -110.5(8) 0_555 20_1 5_555 55_5 yes Ir(1) P(1) C(24) C(29) 69.3(7) 0_555 20_1 5_555 55_5 yes Ir(1) P(1) C(32) C(33) -130.4(8) 0_555 20_1 5_555 55_5 yes Ir(1) P(1) C(32) C(37) 49.7(9) 0_555 20_1 5_555 55_5 yes Ir(1) C(1) C(2) C(3) -62.1(7) 0_555 20_1 5_555 55_5 yes Ir(1) C(1) C(2) C(8) 123(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(1) C(5) C(4) 63.1(8) 0_555 20_1 5_555 55_5 yes Ir(1) C(1) C(5) C(6) -120(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(2) C(1) C(5) 64.1(7) 0_555 20_1 5_555 55_5 yes Ir(1) C(2) C(1) C(7) -121(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(2) C(3) C(4) -65.7(7) 0_555 20_1 5_555 55_5 yes Ir(1) C(2) C(3) C(9) 123(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(3) C(2) C(1) 62.4(7) 0_555 20_1 5_555 55_5 yes Ir(1) C(3) C(2) C(8) -123(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(3) C(4) C(5) -60.1(8) 0_555 20_1 5_555 55_5 yes Ir(1) C(3) C(4) C(10) 132(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(4) C(3) C(2) 63.5(7) 0_555 20_1 5_555 55_5 yes Ir(1) C(4) C(3) C(9) -125(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(4) C(5) C(1) -60.9(8) 0_555 20_1 5_555 55_5 yes Ir(1) C(4) C(5) C(6) 122(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(5) C(1) C(2) -62.9(7) 0_555 20_1 5_555 55_5 yes Ir(1) C(5) C(1) C(7) 122(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(5) C(4) C(3) 58.6(7) 0_555 20_1 5_555 55_5 yes Ir(1) C(5) C(4) C(10) -133(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(11) C(12) O(1) 70(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(11) C(12) O(2) -107.3(9) 0_555 20_1 5_555 55_5 yes Ir(1) C(11) C(14) O(5) 3(1) 0_555 20_1 5_555 55_5 yes Ir(1) C(11) C(14) C(15) -164.7(8) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) P(1) C(17) 133.8(3) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) P(1) C(24) -102.8(4) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) P(1) C(32) 16.3(4) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(1) C(2) -161.4(6) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(1) C(5) 82.0(6) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(1) C(7) -40(1) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(2) C(1) 24.8(8) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(2) C(3) 141.8(5) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(2) C(8) -97.3(10) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(3) C(2) -82.8(8) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(3) C(4) 31.6(9) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(3) C(9) 155.4(7) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(4) C(3) -163.8(5) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(4) C(5) -43.9(7) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(4) C(10) 77(1) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(5) C(1) -99.9(6) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(5) C(4) 141.9(6) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(5) C(6) 17(1) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(11) C(12) 33.0(8) 0_555 20_1 5_555 55_5 yes Cl(1) Ir(1) C(11) C(14) -157.7(8) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(1) C(2) 71(1) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(1) C(5) -45(1) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(1) C(7) -167.4(8) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(2) C(1) -157.1(5) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(2) C(3) -40.1(8) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(2) C(8) 80(1) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(3) C(2) 152.0(6) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(3) C(4) -93.5(6) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(3) C(9) 30(1) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(4) C(3) 94.8(6) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(4) C(5) -145.3(6) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(4) C(10) -23(1) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(5) C(1) 164.4(5) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(5) C(4) 46.3(7) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(5) C(6) -78(1) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(11) C(12) 127.5(8) 0_555 20_1 5_555 55_5 yes P(1) Ir(1) C(11) C(14) -63.2(8) 0_555 20_1 5_555 55_5 yes P(1) C(17) C(18) O(5) 1(1) 0_555 20_1 5_555 55_5 yes P(1) C(17) C(18) C(19) 177.7(9) 0_555 20_1 5_555 55_5 yes P(1) C(17) C(22) O(6) -2(1) 0_555 20_1 5_555 55_5 yes P(1) C(17) C(22) C(21) -179.2(9) 0_555 20_1 5_555 55_5 yes P(1) C(24) C(25) O(7) 6(1) 0_555 20_1 5_555 55_5 yes P(1) C(24) C(25) C(26) -177.0(8) 0_555 20_1 5_555 55_5 yes P(1) C(24) C(29) O(8) -4(1) 0_555 20_1 5_555 55_5 yes P(1) C(24) C(29) C(28) 175.3(9) 0_555 20_1 5_555 55_5 yes P(1) C(32) C(33) C(34) 178.2(10) 0_555 20_1 5_555 55_5 yes P(1) C(32) C(37) C(36) -178.8(9) 0_555 20_1 5_555 55_5 yes O(1) C(12) O(2) C(13) 2(1) 0_555 20_1 5_555 55_5 yes O(1) C(12) C(11) C(14) -98(1) 0_555 20_1 5_555 55_5 yes O(2) C(12) C(11) C(14) 82(1) 0_555 20_1 5_555 55_5 yes O(3) C(15) O(4) C(16) -1(2) 0_555 20_1 5_555 55_5 yes O(3) C(15) C(14) O(5) -177(1) 0_555 20_1 5_555 55_5 yes O(3) C(15) C(14) C(11) -8(1) 0_555 20_1 5_555 55_5 yes O(4) C(15) C(14) O(5) 1(1) 0_555 20_1 5_555 55_5 yes O(4) C(15) C(14) C(11) 169(1) 0_555 20_1 5_555 55_5 yes O(5) C(14) C(11) C(12) 172.5(9) 0_555 20_1 5_555 55_5 yes O(5) C(18) C(17) C(22) -178.5(9) 0_555 20_1 5_555 55_5 yes O(5) C(18) C(19) C(20) 178(1) 0_555 20_1 5_555 55_5 yes O(6) C(22) C(17) C(18) 178.1(9) 0_555 20_1 5_555 55_5 yes O(6) C(22) C(21) C(20) -175(1) 0_555 20_1 5_555 55_5 yes O(7) C(25) C(24) C(29) -173.7(9) 0_555 20_1 5_555 55_5 yes O(7) C(25) C(26) C(27) 176(1) 0_555 20_1 5_555 55_5 yes O(8) C(29) C(24) C(25) 175.0(9) 0_555 20_1 5_555 55_5 yes O(8) C(29) C(28) C(27) -176(1) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) P(1) C(17) -98(1) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) P(1) C(24) 24(1) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) P(1) C(32) 143(1) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(2) C(3) 117.0(9) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(2) C(8) -122(1) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(3) C(2) -37.3(6) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(3) C(4) 77.1(7) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(3) C(9) -159(1) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(4) C(3) -82.5(6) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(4) C(5) 37.5(6) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(4) C(10) 159(1) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(5) C(4) -118.1(9) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(5) C(6) 117(1) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(11) C(12) -62.8(9) 0_555 20_1 5_555 55_5 yes C(1) Ir(1) C(11) C(14) 106.6(9) 0_555 20_1 5_555 55_5 yes C(1) C(2) Ir(1) C(3) -117.0(9) 0_555 20_1 5_555 55_5 yes C(1) C(2) Ir(1) C(4) -78.3(7) 0_555 20_1 5_555 55_5 yes C(1) C(2) Ir(1) C(5) -37.8(7) 0_555 20_1 5_555 55_5 yes C(1) C(2) Ir(1) C(11) 113.5(7) 0_555 20_1 5_555 55_5 yes C(1) C(2) C(3) C(4) -3(1) 0_555 20_1 5_555 55_5 yes C(1) C(2) C(3) C(9) -174(1) 0_555 20_1 5_555 55_5 yes C(1) C(5) Ir(1) C(2) 37.8(6) 0_555 20_1 5_555 55_5 yes C(1) C(5) Ir(1) C(3) 81.6(7) 0_555 20_1 5_555 55_5 yes C(1) C(5) Ir(1) C(4) 118.1(9) 0_555 20_1 5_555 55_5 yes C(1) C(5) Ir(1) C(11) -11.6(10) 0_555 20_1 5_555 55_5 yes C(1) C(5) C(4) C(3) -2(1) 0_555 20_1 5_555 55_5 yes C(1) C(5) C(4) C(10) 165(1) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) P(1) C(17) -44.7(5) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) P(1) C(24) 78.7(5) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) P(1) C(32) -162.3(5) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(1) C(5) -116.7(10) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(1) C(7) 121(1) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(3) C(4) 114.4(9) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(3) C(9) -121(1) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(4) C(3) -39.8(6) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(4) C(5) 80.1(7) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(4) C(10) -158(1) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(5) C(4) -80.3(7) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(5) C(6) 154(1) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(11) C(12) -97.8(8) 0_555 20_1 5_555 55_5 yes C(2) Ir(1) C(11) C(14) 71.6(9) 0_555 20_1 5_555 55_5 yes C(2) C(1) Ir(1) C(3) 38.4(6) 0_555 20_1 5_555 55_5 yes C(2) C(1) Ir(1) C(4) 80.8(7) 0_555 20_1 5_555 55_5 yes C(2) C(1) Ir(1) C(5) 116.7(10) 0_555 20_1 5_555 55_5 yes C(2) C(1) Ir(1) C(11) -70.9(7) 0_555 20_1 5_555 55_5 yes C(2) C(1) C(5) C(4) 0(1) 0_555 20_1 5_555 55_5 yes C(2) C(1) C(5) C(6) 176(1) 0_555 20_1 5_555 55_5 yes C(2) C(3) Ir(1) C(4) -114.4(9) 0_555 20_1 5_555 55_5 yes C(2) C(3) Ir(1) C(5) -79.5(7) 0_555 20_1 5_555 55_5 yes C(2) C(3) Ir(1) C(11) 57.0(7) 0_555 20_1 5_555 55_5 yes C(2) C(3) C(4) C(5) 3(1) 0_555 20_1 5_555 55_5 yes C(2) C(3) C(4) C(10) -164.4(10) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) P(1) C(17) -69.0(5) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) P(1) C(24) 54.5(5) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) P(1) C(32) 173.5(5) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) C(1) C(5) -78.3(7) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) C(1) C(7) 159(1) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) C(2) C(8) 120(1) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) C(4) C(5) 120.0(9) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) C(4) C(10) -118(1) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) C(5) C(4) -36.5(6) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) C(5) C(6) -161(1) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) C(11) C(12) -129.2(8) 0_555 20_1 5_555 55_5 yes C(3) Ir(1) C(11) C(14) 40.1(9) 0_555 20_1 5_555 55_5 yes C(3) C(2) Ir(1) C(4) 38.7(6) 0_555 20_1 5_555 55_5 yes C(3) C(2) Ir(1) C(5) 79.2(7) 0_555 20_1 5_555 55_5 yes C(3) C(2) Ir(1) C(11) -129.6(7) 0_555 20_1 5_555 55_5 yes C(3) C(2) C(1) C(5) 1(1) 0_555 20_1 5_555 55_5 yes C(3) C(2) C(1) C(7) 176(1) 0_555 20_1 5_555 55_5 yes C(3) C(4) Ir(1) C(5) -120.0(9) 0_555 20_1 5_555 55_5 yes C(3) C(4) Ir(1) C(11) -15(1) 0_555 20_1 5_555 55_5 yes C(3) C(4) C(5) C(6) -178(1) 0_555 20_1 5_555 55_5 yes C(4) Ir(1) P(1) C(17) -107.2(5) 0_555 20_1 5_555 55_5 yes C(4) Ir(1) P(1) C(24) 16.2(5) 0_555 20_1 5_555 55_5 yes C(4) Ir(1) P(1) C(32) 135.3(5) 0_555 20_1 5_555 55_5 yes C(4) Ir(1) C(1) C(5) -35.9(6) 0_555 20_1 5_555 55_5 yes C(4) Ir(1) C(1) C(7) -158(1) 0_555 20_1 5_555 55_5 yes C(4) Ir(1) C(2) C(8) 159(1) 0_555 20_1 5_555 55_5 yes C(4) Ir(1) C(3) C(9) 123(1) 0_555 20_1 5_555 55_5 yes C(4) Ir(1) C(5) C(6) -124(1) 0_555 20_1 5_555 55_5 yes C(4) Ir(1) C(11) C(12) -118.8(10) 0_555 20_1 5_555 55_5 yes C(4) Ir(1) C(11) C(14) 50(1) 0_555 20_1 5_555 55_5 yes C(4) C(3) Ir(1) C(5) 34.9(6) 0_555 20_1 5_555 55_5 yes C(4) C(3) Ir(1) C(11) 171.4(6) 0_555 20_1 5_555 55_5 yes C(4) C(3) C(2) C(8) 171(1) 0_555 20_1 5_555 55_5 yes C(4) C(5) Ir(1) C(11) -129.8(8) 0_555 20_1 5_555 55_5 yes C(4) C(5) C(1) C(7) -174(1) 0_555 20_1 5_555 55_5 yes C(5) Ir(1) P(1) C(17) -132.8(5) 0_555 20_1 5_555 55_5 yes C(5) Ir(1) P(1) C(24) -9.3(5) 0_555 20_1 5_555 55_5 yes C(5) Ir(1) P(1) C(32) 109.7(5) 0_555 20_1 5_555 55_5 yes C(5) Ir(1) C(1) C(7) -122(1) 0_555 20_1 5_555 55_5 yes C(5) Ir(1) C(2) C(8) -159(1) 0_555 20_1 5_555 55_5 yes C(5) Ir(1) C(3) C(9) 158(1) 0_555 20_1 5_555 55_5 yes C(5) Ir(1) C(4) C(10) 121(1) 0_555 20_1 5_555 55_5 yes C(5) Ir(1) C(11) C(12) -55(1) 0_555 20_1 5_555 55_5 yes C(5) Ir(1) C(11) C(14) 113.8(9) 0_555 20_1 5_555 55_5 yes C(5) C(1) Ir(1) C(11) 172.4(7) 0_555 20_1 5_555 55_5 yes C(5) C(1) C(2) C(8) -172(1) 0_555 20_1 5_555 55_5 yes C(5) C(4) Ir(1) C(11) 104.1(9) 0_555 20_1 5_555 55_5 yes C(5) C(4) C(3) C(9) 174.4(10) 0_555 20_1 5_555 55_5 yes C(6) C(5) Ir(1) C(11) 105(1) 0_555 20_1 5_555 55_5 yes C(6) C(5) C(1) C(7) 2(1) 0_555 20_1 5_555 55_5 yes C(6) C(5) C(4) C(10) -10(1) 0_555 20_1 5_555 55_5 yes C(7) C(1) Ir(1) C(11) 50(1) 0_555 20_1 5_555 55_5 yes C(7) C(1) C(2) C(8) 1(1) 0_555 20_1 5_555 55_5 yes C(8) C(2) Ir(1) C(11) -8(1) 0_555 20_1 5_555 55_5 yes C(8) C(2) C(3) C(9) 0(1) 0_555 20_1 5_555 55_5 yes C(9) C(3) Ir(1) C(11) -64(1) 0_555 20_1 5_555 55_5 yes C(9) C(3) C(4) C(10) 6(1) 0_555 20_1 5_555 55_5 yes C(10) C(4) Ir(1) C(11) -134(1) 0_555 20_1 5_555 55_5 yes C(11) Ir(1) P(1) C(17) 44.7(5) 0_555 20_1 5_555 55_5 yes C(11) Ir(1) P(1) C(24) 168.2(5) 0_555 20_1 5_555 55_5 yes C(11) Ir(1) P(1) C(32) -72.8(5) 0_555 20_1 5_555 55_5 yes C(11) C(12) O(2) C(13) -179(1) 0_555 20_1 5_555 55_5 yes C(11) C(14) O(5) C(18) 99(1) 0_555 20_1 5_555 55_5 yes C(12) C(11) C(14) C(15) 4(1) 0_555 20_1 5_555 55_5 yes C(14) O(5) C(18) C(17) -77(1) 0_555 20_1 5_555 55_5 yes C(14) O(5) C(18) C(19) 106(1) 0_555 20_1 5_555 55_5 yes C(14) C(15) O(4) C(16) -179(1) 0_555 20_1 5_555 55_5 yes C(15) C(14) O(5) C(18) -91(1) 0_555 20_1 5_555 55_5 yes C(17) P(1) C(24) C(25) 18.6(10) 0_555 20_1 5_555 55_5 yes C(17) P(1) C(24) C(29) -161.6(7) 0_555 20_1 5_555 55_5 yes C(17) P(1) C(32) C(33) 102.8(9) 0_555 20_1 5_555 55_5 yes C(17) P(1) C(32) C(37) -77.0(9) 0_555 20_1 5_555 55_5 yes C(17) C(18) C(19) C(20) 2(1) 0_555 20_1 5_555 55_5 yes C(17) C(22) O(6) C(23) 166(1) 0_555 20_1 5_555 55_5 yes C(17) C(22) C(21) C(20) 0(1) 0_555 20_1 5_555 55_5 yes C(18) C(17) P(1) C(24) -126.6(9) 0_555 20_1 5_555 55_5 yes C(18) C(17) P(1) C(32) 125.3(9) 0_555 20_1 5_555 55_5 yes C(18) C(17) C(22) C(21) 1(1) 0_555 20_1 5_555 55_5 yes C(18) C(19) C(20) C(21) 0(2) 0_555 20_1 5_555 55_5 yes C(19) C(18) C(17) C(22) -2(1) 0_555 20_1 5_555 55_5 yes C(19) C(20) C(21) C(22) -1(2) 0_555 20_1 5_555 55_5 yes C(21) C(22) O(6) C(23) -16(1) 0_555 20_1 5_555 55_5 yes C(22) C(17) P(1) C(24) 53.7(9) 0_555 20_1 5_555 55_5 yes C(22) C(17) P(1) C(32) -54.4(8) 0_555 20_1 5_555 55_5 yes C(24) P(1) C(32) C(33) -7(1) 0_555 20_1 5_555 55_5 yes C(24) P(1) C(32) C(37) 172.8(8) 0_555 20_1 5_555 55_5 yes C(24) C(25) O(7) C(30) -158(1) 0_555 20_1 5_555 55_5 yes C(24) C(25) C(26) C(27) 0(1) 0_555 20_1 5_555 55_5 yes C(24) C(29) O(8) C(31) 163(1) 0_555 20_1 5_555 55_5 yes C(24) C(29) C(28) C(27) 3(1) 0_555 20_1 5_555 55_5 yes C(25) C(24) P(1) C(32) 123.6(9) 0_555 20_1 5_555 55_5 yes C(25) C(24) C(29) C(28) -4(1) 0_555 20_1 5_555 55_5 yes C(25) C(26) C(27) C(28) -1(2) 0_555 20_1 5_555 55_5 yes C(26) C(25) O(7) C(30) 25(1) 0_555 20_1 5_555 55_5 yes C(26) C(25) C(24) C(29) 3(1) 0_555 20_1 5_555 55_5 yes C(26) C(27) C(28) C(29) 0(1) 0_555 20_1 5_555 55_5 yes C(28) C(29) O(8) C(31) -16(1) 0_555 20_1 5_555 55_5 yes C(29) C(24) P(1) C(32) -56.5(8) 0_555 20_1 5_555 55_5 yes C(32) C(33) C(34) C(35) 3(2) 0_555 20_1 5_555 55_5 yes C(32) C(37) C(36) C(35) -2(1) 0_555 20_1 5_555 55_5 yes C(33) C(32) C(37) C(36) 1(1) 0_555 20_1 5_555 55_5 yes C(33) C(34) C(35) C(36) -4(2) 0_555 20_1 5_555 55_5 yes C(34) C(33) C(32) C(37) -2(1) 0_555 20_1 5_555 55_5 yes C(34) C(35) C(36) C(37) 4(2) 0_555 20_1 5_555 55_5 yes C(34) C(35) C(36) C(37) 4(2) 0_555 20_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(3) C(7) 3.27(2) . 2_455 ? O(3) C(23) 3.41(2) . 1_455 ? O(4) C(19) 3.52(2) . 3_566 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_18b_[Cp*IrCl(BDMPP-P,O)(ETOOCC=CCOOEt)] _database_code_CSD 169067 _audit_creation_date 'Thu Jul 26 18:00:11 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C39 H45 Cl Ir O8 P ' _chemical_formula_moiety 'C39 H45 Cl Ir O8 P ' _chemical_formula_weight 900.43 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 12.515(8) _cell_length_b 12.00(2) _cell_length_c 25.64(2) _cell_angle_alpha 90 _cell_angle_beta 95.29(8) _cell_angle_gamma 90 _cell_volume 3834(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 19 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 300.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.560 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 3.653 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.430 _exptl_absorpt_correction_T_max 0.999 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 7444 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9984 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9984 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.67 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6742 _reflns_number_gt 4121 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0532 _refine_ls_wR_factor_ref 0.1444 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4121 _refine_ls_number_parameters 451 _refine_ls_goodness_of_fit_ref 2.001 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0699 _refine_diff_density_max 1.09 _refine_diff_density_min -0.89 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.19731(5) 0.09984(5) 0.38911(2) 0.0403(2) Uani 1.00 d . . . Cl(1) Cl 0.0601(3) 0.1807(4) 0.3295(2) 0.055(1) Uani 1.00 d . . . P(1) P 0.2901(3) 0.0266(3) 0.3230(2) 0.039(1) Uani 1.00 d . . . O(1) O 0.4331(9) -0.1804(9) 0.3554(5) 0.065(4) Uani 1.00 d . . . O(2) O 0.0911(8) -0.0690(8) 0.2883(4) 0.052(4) Uani 1.00 d . . . O(3) O 0.4394(9) -0.060(1) 0.2518(5) 0.065(4) Uani 1.00 d . . . O(4) O 0.4491(8) 0.1478(10) 0.4113(4) 0.053(4) Uani 1.00 d . . . O(5) O 0.414(1) 0.446(1) 0.4092(7) 0.105(6) Uani 1.00 d . . . O(6) O 0.552(1) 0.333(1) 0.4329(6) 0.107(6) Uani 1.00 d . . . O(7) O 0.232(1) 0.400(1) 0.3296(5) 0.073(4) Uani 1.00 d . . . O(8) O 0.1742(10) 0.390(1) 0.4104(5) 0.073(4) Uani 1.00 d . . . C(1) C 0.250(2) -0.006(2) 0.4577(7) 0.068(7) Uani 1.00 d . . . C(2) C 0.158(1) -0.060(1) 0.4332(6) 0.051(5) Uani 1.00 d . . . C(3) C 0.069(1) 0.010(2) 0.4323(7) 0.061(6) Uani 1.00 d . . . C(4) C 0.104(2) 0.114(2) 0.4581(8) 0.076(7) Uani 1.00 d . . . C(5) C 0.217(2) 0.099(2) 0.4764(6) 0.072(7) Uani 1.00 d . . . C(6) C 0.357(2) -0.061(2) 0.4726(10) 0.14(1) Uani 1.00 d . . . C(7) C 0.153(2) -0.180(2) 0.4194(8) 0.094(8) Uani 1.00 d . . . C(8) C -0.044(1) -0.014(2) 0.4078(9) 0.110(9) Uani 1.00 d . . . C(9) C 0.030(2) 0.207(2) 0.471(1) 0.16(1) Uani 1.00 d . . . C(10) C 0.287(2) 0.177(2) 0.5105(8) 0.14(1) Uani 1.00 d . . . C(11) C 0.256(1) 0.084(1) 0.2558(6) 0.043(5) Uani 1.00 d . . . C(12) C 0.229(1) 0.019(1) 0.2118(7) 0.060(6) Uani 1.00 d . . . C(13) C 0.202(2) 0.069(2) 0.1639(6) 0.071(7) Uani 1.00 d . . . C(14) C 0.204(1) 0.182(2) 0.1587(7) 0.068(7) Uani 1.00 d . . . C(15) C 0.232(1) 0.246(2) 0.2000(8) 0.059(6) Uani 1.00 d . . . C(16) C 0.257(1) 0.200(1) 0.2496(6) 0.050(5) Uani 1.00 d . . . C(17) C 0.265(1) -0.125(1) 0.3152(6) 0.040(5) Uani 1.00 d . . . C(18) C 0.338(1) -0.211(1) 0.3298(6) 0.052(6) Uani 1.00 d . . . C(19) C 0.309(1) -0.322(1) 0.3191(7) 0.058(6) Uani 1.00 d . . . C(20) C 0.212(2) -0.345(1) 0.2951(8) 0.068(7) Uani 1.00 d . . . C(21) C 0.135(1) -0.266(1) 0.2826(7) 0.056(6) Uani 1.00 d . . . C(22) C 0.160(1) -0.158(1) 0.2942(7) 0.051(5) Uani 1.00 d . . . C(23) C 0.511(2) -0.261(2) 0.3665(9) 0.099(9) Uani 1.00 d . . . C(24) C -0.009(2) -0.082(2) 0.2592(9) 0.086(8) Uani 1.00 d . . . C(25) C 0.439(1) 0.044(1) 0.3280(6) 0.044(5) Uani 1.00 d . . . C(26) C 0.498(1) 0.102(1) 0.3692(6) 0.048(5) Uani 1.00 d . . . C(27) C 0.607(1) 0.114(2) 0.3706(7) 0.065(6) Uani 1.00 d . . . C(28) C 0.661(1) 0.069(2) 0.3304(8) 0.075(7) Uani 1.00 d . . . C(29) C 0.608(1) 0.014(2) 0.2903(7) 0.061(6) Uani 1.00 d . . . C(30) C 0.498(1) 0.001(1) 0.2892(6) 0.052(5) Uani 1.00 d . . . C(31) C 0.490(2) -0.119(2) 0.2148(8) 0.099(9) Uani 1.00 d . . . C(32) C 0.394(1) 0.248(2) 0.4010(6) 0.055(6) Uani 1.00 d . . . C(33) C 0.449(2) 0.357(2) 0.4140(8) 0.072(7) Uani 1.00 d . . . C(34) C 0.614(2) 0.432(2) 0.447(1) 0.17(1) Uani 1.00 d . . . C(35) C 0.704(3) 0.412(3) 0.470(2) 0.28(2) Uani 1.00 d . . . C(36) C 0.286(1) 0.246(1) 0.3867(6) 0.048(5) Uani 1.00 d . . . C(37) C 0.230(1) 0.355(1) 0.3699(8) 0.055(6) Uani 1.00 d . . . C(38) C 0.119(2) 0.497(2) 0.3971(10) 0.12(1) Uani 1.00 d . . . C(39) C 0.049(2) 0.521(2) 0.433(1) 0.14(1) Uani 1.00 d . . . H(1) H 0.3478 -0.1220 0.4953 0.1189 Uiso 1.00 calc . . . H(2) H 0.3836 -0.0892 0.4410 0.1189 Uiso 1.00 calc . . . H(3) H 0.4078 -0.0104 0.4886 0.1189 Uiso 1.00 calc . . . H(4) H 0.1079 -0.2201 0.4423 0.1086 Uiso 1.00 calc . . . H(5) H 0.1203 -0.1907 0.3842 0.1086 Uiso 1.00 calc . . . H(6) H 0.2212 -0.2140 0.4225 0.1086 Uiso 1.00 calc . . . H(7) H -0.0896 0.0486 0.4131 0.1015 Uiso 1.00 calc . . . H(8) H -0.0425 -0.0276 0.3720 0.1015 Uiso 1.00 calc . . . H(9) H -0.0714 -0.0772 0.4248 0.1015 Uiso 1.00 calc . . . H(10) H 0.0688 0.2689 0.4851 0.1502 Uiso 1.00 calc . . . H(11) H -0.0093 0.2334 0.4375 0.1502 Uiso 1.00 calc . . . H(12) H -0.0203 0.1818 0.4923 0.1502 Uiso 1.00 calc . . . H(13) H 0.3110 0.1386 0.5421 0.1355 Uiso 1.00 calc . . . H(14) H 0.3505 0.1944 0.4928 0.1355 Uiso 1.00 calc . . . H(15) H 0.2522 0.2427 0.5178 0.1355 Uiso 1.00 calc . . . H(16) H 0.2288 -0.0613 0.2157 0.0683 Uiso 1.00 calc . . . H(17) H 0.1856 0.0245 0.1333 0.0833 Uiso 1.00 calc . . . H(18) H 0.1804 0.2166 0.1259 0.0770 Uiso 1.00 calc . . . H(19) H 0.2389 0.3257 0.1948 0.0669 Uiso 1.00 calc . . . H(20) H 0.2722 0.2483 0.2808 0.0581 Uiso 1.00 calc . . . H(21) H 0.3597 -0.3815 0.3281 0.0723 Uiso 1.00 calc . . . H(22) H 0.1937 -0.4224 0.2881 0.0812 Uiso 1.00 calc . . . H(23) H 0.0670 -0.2831 0.2635 0.0628 Uiso 1.00 calc . . . H(24) H 0.4861 -0.3213 0.3855 0.1058 Uiso 1.00 calc . . . H(25) H 0.5320 -0.2916 0.3331 0.1058 Uiso 1.00 calc . . . H(26) H 0.5747 -0.2311 0.3843 0.1058 Uiso 1.00 calc . . . H(27) H -0.0500 -0.0158 0.2572 0.0926 Uiso 1.00 calc . . . H(28) H 0.0028 -0.1020 0.2225 0.0926 Uiso 1.00 calc . . . H(29) H -0.0493 -0.1412 0.2720 0.0926 Uiso 1.00 calc . . . H(30) H 0.6458 0.1567 0.3993 0.0699 Uiso 1.00 calc . . . H(31) H 0.7368 0.0795 0.3314 0.0877 Uiso 1.00 calc . . . H(32) H 0.6462 -0.0185 0.2614 0.0791 Uiso 1.00 calc . . . H(33) H 0.4388 -0.1588 0.1904 0.1115 Uiso 1.00 calc . . . H(34) H 0.5305 -0.0714 0.1938 0.1115 Uiso 1.00 calc . . . H(35) H 0.5383 -0.1743 0.2306 0.1115 Uiso 1.00 calc . . . H(36) H 0.6353 0.4822 0.4150 0.1737 Uiso 1.00 calc . . . H(37) H 0.5846 0.4908 0.4679 0.1737 Uiso 1.00 calc . . . H(38) H 0.6888 0.3630 0.4996 0.2316 Uiso 1.00 calc . . . H(39) H 0.7394 0.3542 0.4467 0.2316 Uiso 1.00 calc . . . H(40) H 0.7539 0.4621 0.4799 0.2316 Uiso 1.00 calc . . . H(41) H 0.1615 0.5551 0.3920 0.1232 Uiso 1.00 calc . . . H(42) H 0.0717 0.4856 0.3615 0.1232 Uiso 1.00 calc . . . H(43) H 0.0842 0.5258 0.4672 0.1400 Uiso 1.00 calc . . . H(44) H 0.0036 0.5840 0.4264 0.1400 Uiso 1.00 calc . . . H(45) H -0.0059 0.4571 0.4365 0.1400 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0459(3) 0.0394(3) 0.0365(3) -0.0002(4) 0.0079(2) 0.0035(4) Cl(1) 0.054(2) 0.053(3) 0.057(3) 0.007(2) 0.004(2) 0.010(2) P(1) 0.043(2) 0.036(3) 0.039(2) 0.000(2) 0.005(2) 0.001(2) O(1) 0.053(7) 0.050(8) 0.089(10) 0.011(6) -0.003(7) 0.014(7) O(2) 0.051(7) 0.037(7) 0.066(8) -0.008(5) -0.003(6) -0.009(6) O(3) 0.065(8) 0.075(9) 0.058(8) 0.010(7) 0.020(6) -0.014(7) O(4) 0.056(7) 0.063(8) 0.039(7) -0.005(6) 0.000(5) -0.004(6) O(5) 0.11(1) 0.060(10) 0.14(2) -0.022(10) 0.01(1) -0.04(1) O(6) 0.08(1) 0.10(1) 0.14(1) -0.041(9) -0.017(10) -0.02(1) O(7) 0.11(1) 0.051(8) 0.061(8) 0.008(8) 0.025(7) 0.019(8) O(8) 0.102(9) 0.052(8) 0.069(8) -0.001(8) 0.035(7) -0.007(8) C(1) 0.08(1) 0.09(2) 0.03(1) 0.00(1) 0.015(9) 0.02(1) C(2) 0.06(1) 0.05(1) 0.037(10) 0.002(9) 0.010(8) 0.017(8) C(3) 0.07(1) 0.07(1) 0.05(1) 0.01(1) 0.024(9) 0.03(1) C(4) 0.11(2) 0.06(1) 0.07(1) 0.01(1) 0.05(1) 0.02(1) C(5) 0.11(2) 0.08(1) 0.028(9) -0.05(1) 0.018(10) 0.00(1) C(6) 0.07(1) 0.22(3) 0.12(2) 0.01(2) -0.01(1) 0.11(2) C(7) 0.18(2) 0.04(1) 0.07(2) 0.00(1) 0.06(1) 0.01(1) C(8) 0.04(1) 0.18(3) 0.11(2) -0.03(1) 0.02(1) 0.05(2) C(9) 0.24(3) 0.10(2) 0.16(3) 0.08(2) 0.16(2) 0.04(2) C(10) 0.24(3) 0.15(3) 0.04(1) -0.11(2) 0.03(2) -0.03(2) C(11) 0.045(9) 0.05(1) 0.035(9) -0.002(8) 0.008(7) 0.006(9) C(12) 0.08(1) 0.05(1) 0.05(1) 0.003(10) 0.002(9) -0.008(10) C(13) 0.10(1) 0.09(2) 0.023(9) -0.01(1) -0.006(9) 0.003(10) C(14) 0.07(1) 0.08(2) 0.06(1) -0.01(1) 0.01(1) 0.03(1) C(15) 0.06(1) 0.06(1) 0.06(1) -0.006(9) 0.012(9) 0.02(1) C(16) 0.05(1) 0.05(1) 0.05(1) -0.008(9) 0.015(8) -0.001(9) C(17) 0.046(9) 0.031(10) 0.044(9) 0.005(7) 0.005(7) -0.007(7) C(18) 0.05(1) 0.05(1) 0.06(1) 0.004(9) 0.007(9) 0.007(10) C(19) 0.06(1) 0.04(1) 0.08(1) 0.005(9) 0.015(10) 0.001(10) C(20) 0.08(1) 0.029(10) 0.10(2) -0.01(1) 0.02(1) -0.01(1) C(21) 0.06(1) 0.04(1) 0.07(1) -0.014(9) -0.009(9) -0.006(10) C(22) 0.05(1) 0.04(1) 0.06(1) 0.000(9) 0.002(9) -0.001(9) C(23) 0.07(1) 0.10(2) 0.13(2) 0.04(1) -0.01(1) 0.01(2) C(24) 0.07(1) 0.06(1) 0.12(2) 0.00(1) -0.02(1) -0.01(1) C(25) 0.043(9) 0.045(10) 0.045(10) 0.002(8) 0.008(8) 0.004(8) C(26) 0.058(10) 0.048(10) 0.039(9) 0.001(10) 0.010(7) 0.005(10) C(27) 0.05(1) 0.08(1) 0.07(1) -0.01(1) -0.007(9) 0.00(1) C(28) 0.037(10) 0.10(2) 0.09(2) -0.01(1) 0.01(1) 0.00(1) C(29) 0.04(1) 0.08(1) 0.07(1) 0.000(10) 0.018(9) 0.01(1) C(30) 0.08(1) 0.04(1) 0.037(10) 0.003(9) 0.015(9) 0.010(9) C(31) 0.10(2) 0.11(2) 0.09(2) 0.01(1) 0.04(1) -0.05(2) C(32) 0.07(1) 0.07(1) 0.035(10) -0.01(1) 0.014(9) -0.013(9) C(33) 0.08(2) 0.09(2) 0.05(1) -0.04(1) 0.01(1) -0.03(1) C(34) 0.10(2) 0.13(3) 0.26(4) -0.05(2) -0.05(2) -0.07(3) C(35) 0.23(4) 0.20(4) 0.36(6) -0.16(4) -0.16(4) 0.08(4) C(36) 0.06(1) 0.05(1) 0.038(9) -0.005(9) 0.018(8) -0.009(8) C(37) 0.06(1) 0.04(1) 0.07(1) -0.001(9) 0.017(10) -0.02(1) C(38) 0.21(3) 0.06(2) 0.12(2) 0.06(2) 0.10(2) 0.02(1) C(39) 0.12(2) 0.10(2) 0.21(3) 0.01(2) 0.04(2) -0.04(2) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) Cl(1) 2.397(4) . . yes Ir(1) P(1) 2.314(4) . . yes Ir(1) C(1) 2.22(2) . . yes Ir(1) C(2) 2.31(2) . . yes Ir(1) C(3) 2.30(2) . . yes Ir(1) C(4) 2.21(2) . . yes Ir(1) C(5) 2.23(2) . . yes Ir(1) C(36) 2.08(2) . . yes P(1) C(11) 1.87(1) . . yes P(1) C(17) 1.85(1) . . yes P(1) C(25) 1.87(1) . . yes O(1) C(18) 1.35(2) . . yes O(1) C(23) 1.38(2) . . yes O(2) C(22) 1.37(2) . . yes O(2) C(24) 1.40(2) . . yes O(3) C(30) 1.36(2) . . yes O(3) C(31) 1.39(2) . . yes O(4) C(26) 1.40(2) . . yes O(4) C(32) 1.40(2) . . yes O(5) C(33) 1.16(2) . . yes O(6) C(33) 1.37(2) . . yes O(6) C(34) 1.44(3) . . yes O(7) C(37) 1.17(2) . . yes O(8) C(37) 1.37(2) . . yes O(8) C(38) 1.48(2) . . yes C(1) C(2) 1.42(2) . . yes C(1) C(5) 1.43(3) . . yes C(1) C(6) 1.52(3) . . yes C(2) C(3) 1.39(2) . . yes C(2) C(7) 1.48(2) . . yes C(3) C(4) 1.46(3) . . yes C(3) C(8) 1.52(2) . . yes C(4) C(5) 1.45(3) . . yes C(4) C(9) 1.50(3) . . yes C(5) C(10) 1.50(3) . . yes C(11) C(12) 1.39(2) . . yes C(11) C(16) 1.41(2) . . yes C(12) C(13) 1.38(2) . . yes C(13) C(14) 1.36(3) . . yes C(14) C(15) 1.33(2) . . yes C(15) C(16) 1.39(2) . . yes C(17) C(18) 1.41(2) . . yes C(17) C(22) 1.43(2) . . yes C(18) C(19) 1.41(2) . . yes C(19) C(20) 1.33(2) . . yes C(20) C(21) 1.37(2) . . yes C(21) C(22) 1.36(2) . . yes C(25) C(26) 1.42(2) . . yes C(25) C(30) 1.40(2) . . yes C(26) C(27) 1.37(2) . . yes C(27) C(28) 1.40(2) . . yes C(28) C(29) 1.35(2) . . yes C(29) C(30) 1.39(2) . . yes C(32) C(33) 1.50(2) . . yes C(32) C(36) 1.37(2) . . yes C(34) C(35) 1.24(4) . . yes C(36) C(37) 1.52(2) . . yes C(38) C(39) 1.35(3) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Ir(1) P(1) 93.7(1) . . 0_555 yes Cl(1) Ir(1) C(1) 151.6(5) . . 0_555 yes Cl(1) Ir(1) C(2) 118.5(4) . . 0_555 yes Cl(1) Ir(1) C(3) 90.5(4) . . 0_555 yes Cl(1) Ir(1) C(4) 94.6(6) . . 0_555 yes Cl(1) Ir(1) C(5) 130.4(7) . . 0_555 yes Cl(1) Ir(1) C(36) 89.5(5) . . 0_555 yes P(1) Ir(1) C(1) 103.3(5) . . 0_555 yes P(1) Ir(1) C(2) 100.8(4) . . 0_555 yes P(1) Ir(1) C(3) 126.4(5) . . 0_555 yes P(1) Ir(1) C(4) 162.1(5) . . 0_555 yes P(1) Ir(1) C(5) 135.9(7) . . 0_555 yes P(1) Ir(1) C(36) 89.7(4) . . 0_555 yes C(1) Ir(1) C(2) 36.4(6) . . 0_555 yes C(1) Ir(1) C(3) 61.1(6) . . 0_555 yes C(1) Ir(1) C(4) 63.3(7) . . 0_555 yes C(1) Ir(1) C(5) 37.4(7) . . 0_555 yes C(1) Ir(1) C(36) 112.8(7) . . 0_555 yes C(2) Ir(1) C(3) 35.1(5) . . 0_555 yes C(2) Ir(1) C(4) 61.3(7) . . 0_555 yes C(2) Ir(1) C(5) 60.9(6) . . 0_555 yes C(2) Ir(1) C(36) 149.0(6) . . 0_555 yes C(3) Ir(1) C(4) 37.8(7) . . 0_555 yes C(3) Ir(1) C(5) 62.1(6) . . 0_555 yes C(3) Ir(1) C(36) 143.8(7) . . 0_555 yes C(4) Ir(1) C(5) 38.2(7) . . 0_555 yes C(4) Ir(1) C(36) 106.2(7) . . 0_555 yes C(5) Ir(1) C(36) 91.3(6) . . 0_555 yes Ir(1) P(1) C(11) 116.7(5) . . 0_555 yes Ir(1) P(1) C(17) 111.2(5) . . 0_555 yes Ir(1) P(1) C(25) 118.1(5) . . 0_555 yes C(11) P(1) C(17) 103.8(7) . . 0_555 yes C(11) P(1) C(25) 99.4(7) . . 0_555 yes C(17) P(1) C(25) 105.9(7) . . 0_555 yes C(18) O(1) C(23) 118(1) . . 0_555 yes C(22) O(2) C(24) 119(1) . . 0_555 yes C(30) O(3) C(31) 120(1) . . 0_555 yes C(26) O(4) C(32) 115(1) . . 0_555 yes C(33) O(6) C(34) 112(1) . . 0_555 yes C(37) O(8) C(38) 110(1) . . 0_555 yes Ir(1) C(1) C(2) 75.0(10) . . 0_555 yes Ir(1) C(1) C(5) 71(1) . . 0_555 yes Ir(1) C(1) C(6) 129(1) . . 0_555 yes C(2) C(1) C(5) 107(1) . . 0_555 yes C(2) C(1) C(6) 125(2) . . 0_555 yes C(5) C(1) C(6) 125(2) . . 0_555 yes Ir(1) C(2) C(1) 68.6(10) . . 0_555 yes Ir(1) C(2) C(3) 72.1(9) . . 0_555 yes Ir(1) C(2) C(7) 134(1) . . 0_555 yes C(1) C(2) C(3) 110(1) . . 0_555 yes C(1) C(2) C(7) 124(1) . . 0_555 yes C(3) C(2) C(7) 124(1) . . 0_555 yes Ir(1) C(3) C(2) 72.8(9) . . 0_555 yes Ir(1) C(3) C(4) 67.9(9) . . 0_555 yes Ir(1) C(3) C(8) 123(1) . . 0_555 yes C(2) C(3) C(4) 107(1) . . 0_555 yes C(2) C(3) C(8) 126(2) . . 0_555 yes C(4) C(3) C(8) 125(1) . . 0_555 yes Ir(1) C(4) C(3) 74.3(10) . . 0_555 yes Ir(1) C(4) C(5) 71.6(9) . . 0_555 yes Ir(1) C(4) C(9) 127(1) . . 0_555 yes C(3) C(4) C(5) 106(1) . . 0_555 yes C(3) C(4) C(9) 124(2) . . 0_555 yes C(5) C(4) C(9) 128(2) . . 0_555 yes Ir(1) C(5) C(1) 71.0(10) . . 0_555 yes Ir(1) C(5) C(4) 70.2(10) . . 0_555 yes Ir(1) C(5) C(10) 125(1) . . 0_555 yes C(1) C(5) C(4) 107(1) . . 0_555 yes C(1) C(5) C(10) 125(2) . . 0_555 yes C(4) C(5) C(10) 127(2) . . 0_555 yes P(1) C(11) C(12) 124(1) . . 0_555 yes P(1) C(11) C(16) 117(1) . . 0_555 yes C(12) C(11) C(16) 117(1) . . 0_555 yes C(11) C(12) C(13) 119(1) . . 0_555 yes C(12) C(13) C(14) 121(1) . . 0_555 yes C(13) C(14) C(15) 120(1) . . 0_555 yes C(14) C(15) C(16) 120(1) . . 0_555 yes C(11) C(16) C(15) 119(1) . . 0_555 yes P(1) C(17) C(18) 126(1) . . 0_555 yes P(1) C(17) C(22) 116(1) . . 0_555 yes C(18) C(17) C(22) 116(1) . . 0_555 yes O(1) C(18) C(17) 116(1) . . 0_555 yes O(1) C(18) C(19) 123(1) . . 0_555 yes C(17) C(18) C(19) 119(1) . . 0_555 yes C(18) C(19) C(20) 119(1) . . 0_555 yes C(19) C(20) C(21) 123(1) . . 0_555 yes C(20) C(21) C(22) 117(1) . . 0_555 yes O(2) C(22) C(17) 111(1) . . 0_555 yes O(2) C(22) C(21) 125(1) . . 0_555 yes C(17) C(22) C(21) 122(1) . . 0_555 yes P(1) C(25) C(26) 123(1) . . 0_555 yes P(1) C(25) C(30) 119(1) . . 0_555 yes C(26) C(25) C(30) 116(1) . . 0_555 yes O(4) C(26) C(25) 121(1) . . 0_555 yes O(4) C(26) C(27) 116(1) . . 0_555 yes C(25) C(26) C(27) 121(1) . . 0_555 yes C(26) C(27) C(28) 119(1) . . 0_555 yes C(27) C(28) C(29) 121(1) . . 0_555 yes C(28) C(29) C(30) 119(1) . . 0_555 yes O(3) C(30) C(25) 114(1) . . 0_555 yes O(3) C(30) C(29) 123(1) . . 0_555 yes C(25) C(30) C(29) 122(1) . . 0_555 yes O(4) C(32) C(33) 119(1) . . 0_555 yes O(4) C(32) C(36) 119(1) . . 0_555 yes C(33) C(32) C(36) 119(1) . . 0_555 yes O(5) C(33) O(6) 124(1) . . 0_555 yes O(5) C(33) C(32) 128(2) . . 0_555 yes O(6) C(33) C(32) 107(2) . . 0_555 yes O(6) C(34) C(35) 113(3) . . 0_555 yes Ir(1) C(36) C(32) 121(1) . . 0_555 yes Ir(1) C(36) C(37) 120(1) . . 0_555 yes C(32) C(36) C(37) 118(1) . . 0_555 yes O(7) C(37) O(8) 125(1) . . 0_555 yes O(7) C(37) C(36) 127(1) . . 0_555 yes O(8) C(37) C(36) 107(1) . . 0_555 yes O(8) C(38) C(39) 110(2) . . 0_555 yes #------------------------------------------------------------------------------ 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 Ir(1) P(1) C(11) C(12) -128(1) 0_555 10_1 5_555 55_5 yes Ir(1) P(1) C(11) C(16) 51(1) 0_555 10_1 5_555 55_5 yes Ir(1) P(1) C(17) C(18) -107(1) 0_555 10_1 5_555 55_5 yes Ir(1) P(1) C(17) C(22) 69(1) 0_555 10_1 5_555 55_5 yes Ir(1) P(1) C(25) C(26) -1(1) 0_555 10_1 5_555 55_5 yes Ir(1) P(1) C(25) C(30) 179(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(1) C(2) C(3) -60(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(1) C(2) C(7) 129(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(1) C(5) C(4) 61(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(1) C(5) C(10) -121(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(2) C(1) C(5) 64(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(2) C(1) C(6) -128(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(2) C(3) C(4) -59(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(2) C(3) C(8) 119(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(3) C(2) C(1) 58(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(3) C(2) C(7) -131(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(3) C(4) C(5) -64(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(3) C(4) C(9) 125(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(4) C(3) C(2) 62(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(4) C(3) C(8) -116(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(4) C(5) C(1) -61(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(4) C(5) C(10) 120(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(5) C(1) C(2) -66(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(5) C(1) C(6) 126(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(5) C(4) C(3) 66(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(5) C(4) C(9) -123(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(36) C(32) O(4) 7(2) 0_555 10_1 5_555 55_5 yes Ir(1) C(36) C(32) C(33) -161(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(36) C(37) O(7) -103(1) 0_555 10_1 5_555 55_5 yes Ir(1) C(36) C(37) O(8) 74(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) P(1) C(11) 16.2(6) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) P(1) C(17) -102.6(5) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) P(1) C(25) 134.7(6) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(1) C(2) 35(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(1) C(5) -79(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(1) C(6) 158(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(2) C(1) -161.9(10) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(2) C(3) -40(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(2) C(7) 80(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(3) C(2) 144(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(3) C(4) -96(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(3) C(8) 21(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(4) C(3) 84(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(4) C(5) -161(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(4) C(9) -37(2) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(5) C(1) 142(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(5) C(4) 24(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(5) C(10) -97(2) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(36) C(32) -159(1) 0_555 10_1 5_555 55_5 yes Cl(1) Ir(1) C(36) C(37) 21(1) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(1) C(2) -90(1) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(1) C(5) 154.8(10) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(1) C(6) 33(2) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(2) C(1) 97(1) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(2) C(3) -141(1) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(2) C(7) -19(2) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(3) C(2) 49(1) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(3) C(4) 168.1(10) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(3) C(8) -73(1) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(4) C(3) -32(2) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(4) C(5) 81(2) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(4) C(9) -154(1) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(5) C(1) -36(1) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(5) C(4) -154(1) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(5) C(10) 83(2) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(36) C(32) -66(1) 0_555 10_1 5_555 55_5 yes P(1) Ir(1) C(36) C(37) 115(1) 0_555 10_1 5_555 55_5 yes P(1) C(11) C(12) C(13) 178(1) 0_555 10_1 5_555 55_5 yes P(1) C(11) C(16) C(15) 179(1) 0_555 10_1 5_555 55_5 yes P(1) C(17) C(18) O(1) 5(2) 0_555 10_1 5_555 55_5 yes P(1) C(17) C(18) C(19) -177(1) 0_555 10_1 5_555 55_5 yes P(1) C(17) C(22) O(2) -6(1) 0_555 10_1 5_555 55_5 yes P(1) C(17) C(22) C(21) 174(1) 0_555 10_1 5_555 55_5 yes P(1) C(25) C(26) O(4) 2(2) 0_555 10_1 5_555 55_5 yes P(1) C(25) C(26) C(27) -178(1) 0_555 10_1 5_555 55_5 yes P(1) C(25) C(30) O(3) -4(1) 0_555 10_1 5_555 55_5 yes P(1) C(25) C(30) C(29) 178(1) 0_555 10_1 5_555 55_5 yes O(1) C(18) C(17) C(22) -172(1) 0_555 10_1 5_555 55_5 yes O(1) C(18) C(19) C(20) 177(1) 0_555 10_1 5_555 55_5 yes O(2) C(22) C(17) C(18) 171(1) 0_555 10_1 5_555 55_5 yes O(2) C(22) C(21) C(20) -174(1) 0_555 10_1 5_555 55_5 yes O(3) C(30) C(25) C(26) 176(1) 0_555 10_1 5_555 55_5 yes O(3) C(30) C(29) C(28) -175(1) 0_555 10_1 5_555 55_5 yes O(4) C(26) C(25) C(30) -178(1) 0_555 10_1 5_555 55_5 yes O(4) C(26) C(27) C(28) 178(1) 0_555 10_1 5_555 55_5 yes O(4) C(32) C(33) O(5) -177(2) 0_555 10_1 5_555 55_5 yes O(4) C(32) C(33) O(6) 2(2) 0_555 10_1 5_555 55_5 yes O(4) C(32) C(36) C(37) -173(1) 0_555 10_1 5_555 55_5 yes O(5) C(33) O(6) C(34) 0(3) 0_555 10_1 5_555 55_5 yes O(5) C(33) C(32) C(36) -7(3) 0_555 10_1 5_555 55_5 yes O(6) C(33) C(32) C(36) 172(1) 0_555 10_1 5_555 55_5 yes O(7) C(37) O(8) C(38) -2(2) 0_555 10_1 5_555 55_5 yes O(7) C(37) C(36) C(32) 77(2) 0_555 10_1 5_555 55_5 yes O(8) C(37) C(36) C(32) -104(1) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) P(1) C(11) 173.3(8) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) P(1) C(17) 54.5(8) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) P(1) C(25) -68.2(8) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(2) C(3) 120(1) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(2) C(7) -117(2) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(3) C(2) -35(1) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(3) C(4) 82(1) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(3) C(8) -158(2) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(4) C(3) -76(1) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(4) C(5) 37(1) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(4) C(9) 161(2) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(5) C(4) -117(1) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(5) C(10) 120(2) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(36) C(32) 38(1) 0_555 10_1 5_555 55_5 yes C(1) Ir(1) C(36) C(37) -140(1) 0_555 10_1 5_555 55_5 yes C(1) C(2) Ir(1) C(3) -120(1) 0_555 10_1 5_555 55_5 yes C(1) C(2) Ir(1) C(4) -82(1) 0_555 10_1 5_555 55_5 yes C(1) C(2) Ir(1) C(5) -39(1) 0_555 10_1 5_555 55_5 yes C(1) C(2) Ir(1) C(36) -9(1) 0_555 10_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 0(1) 0_555 10_1 5_555 55_5 yes C(1) C(2) C(3) C(8) 177(1) 0_555 10_1 5_555 55_5 yes C(1) C(5) Ir(1) C(2) 38.0(10) 0_555 10_1 5_555 55_5 yes C(1) C(5) Ir(1) C(3) 78(1) 0_555 10_1 5_555 55_5 yes C(1) C(5) Ir(1) C(4) 117(1) 0_555 10_1 5_555 55_5 yes C(1) C(5) Ir(1) C(36) -127(1) 0_555 10_1 5_555 55_5 yes C(1) C(5) C(4) C(3) 5(1) 0_555 10_1 5_555 55_5 yes C(1) C(5) C(4) C(9) 174(1) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) P(1) C(11) 136.2(7) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) P(1) C(17) 17.4(7) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) P(1) C(25) -105.4(7) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(1) C(5) -115(1) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(1) C(6) 123(2) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(3) C(4) 118(1) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(3) C(8) -123(2) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(4) C(3) -35.3(9) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(4) C(5) 78(1) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(4) C(9) -157(2) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(5) C(4) -79(1) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(5) C(10) 158(2) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(36) C(32) 44(1) 0_555 10_1 5_555 55_5 yes C(2) Ir(1) C(36) C(37) -134(1) 0_555 10_1 5_555 55_5 yes C(2) C(1) Ir(1) C(3) 34(1) 0_555 10_1 5_555 55_5 yes C(2) C(1) Ir(1) C(4) 77(1) 0_555 10_1 5_555 55_5 yes C(2) C(1) Ir(1) C(5) 115(1) 0_555 10_1 5_555 55_5 yes C(2) C(1) Ir(1) C(36) 174(1) 0_555 10_1 5_555 55_5 yes C(2) C(1) C(5) C(4) -5(1) 0_555 10_1 5_555 55_5 yes C(2) C(1) C(5) C(10) 172(1) 0_555 10_1 5_555 55_5 yes C(2) C(3) Ir(1) C(4) -118(1) 0_555 10_1 5_555 55_5 yes C(2) C(3) Ir(1) C(5) -78(1) 0_555 10_1 5_555 55_5 yes C(2) C(3) Ir(1) C(36) -125(1) 0_555 10_1 5_555 55_5 yes C(2) C(3) C(4) C(5) -2(1) 0_555 10_1 5_555 55_5 yes C(2) C(3) C(4) C(9) -172(1) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) P(1) C(11) 109.6(8) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) P(1) C(17) -9.2(7) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) P(1) C(25) -132.0(8) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) C(1) C(5) -80(1) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) C(1) C(6) 157(2) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) C(2) C(7) 121(2) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) C(4) C(5) 113(1) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) C(4) C(9) -121(2) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) C(5) C(4) -39(1) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) C(5) C(10) -161(2) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) C(36) C(32) 110(1) 0_555 10_1 5_555 55_5 yes C(3) Ir(1) C(36) C(37) -68(1) 0_555 10_1 5_555 55_5 yes C(3) C(2) Ir(1) C(4) 38(1) 0_555 10_1 5_555 55_5 yes C(3) C(2) Ir(1) C(5) 81(1) 0_555 10_1 5_555 55_5 yes C(3) C(2) Ir(1) C(36) 111(1) 0_555 10_1 5_555 55_5 yes C(3) C(2) C(1) C(5) 4(1) 0_555 10_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 171(1) 0_555 10_1 5_555 55_5 yes C(3) C(4) Ir(1) C(5) -113(1) 0_555 10_1 5_555 55_5 yes C(3) C(4) Ir(1) C(36) 175(1) 0_555 10_1 5_555 55_5 yes C(3) C(4) C(5) C(10) -172(1) 0_555 10_1 5_555 55_5 yes C(4) Ir(1) P(1) C(11) 133(2) 0_555 10_1 5_555 55_5 yes C(4) Ir(1) P(1) C(17) 15(2) 0_555 10_1 5_555 55_5 yes C(4) Ir(1) P(1) C(25) -107(2) 0_555 10_1 5_555 55_5 yes C(4) Ir(1) C(1) C(5) -37(1) 0_555 10_1 5_555 55_5 yes C(4) Ir(1) C(1) C(6) -159(2) 0_555 10_1 5_555 55_5 yes C(4) Ir(1) C(2) C(7) 159(2) 0_555 10_1 5_555 55_5 yes C(4) Ir(1) C(3) C(8) 118(2) 0_555 10_1 5_555 55_5 yes C(4) Ir(1) C(5) C(10) -122(3) 0_555 10_1 5_555 55_5 yes C(4) Ir(1) C(36) C(32) 105(1) 0_555 10_1 5_555 55_5 yes C(4) Ir(1) C(36) C(37) -73(1) 0_555 10_1 5_555 55_5 yes C(4) C(3) Ir(1) C(5) 39(1) 0_555 10_1 5_555 55_5 yes C(4) C(3) Ir(1) C(36) -7(1) 0_555 10_1 5_555 55_5 yes C(4) C(3) C(2) C(7) 168(1) 0_555 10_1 5_555 55_5 yes C(4) C(5) Ir(1) C(36) 114(1) 0_555 10_1 5_555 55_5 yes C(4) C(5) C(1) C(6) -172(1) 0_555 10_1 5_555 55_5 yes C(5) Ir(1) P(1) C(11) -164.8(8) 0_555 10_1 5_555 55_5 yes C(5) Ir(1) P(1) C(17) 76.4(9) 0_555 10_1 5_555 55_5 yes C(5) Ir(1) P(1) C(25) -46.3(9) 0_555 10_1 5_555 55_5 yes C(5) Ir(1) C(1) C(6) -121(2) 0_555 10_1 5_555 55_5 yes C(5) Ir(1) C(2) C(7) -156(2) 0_555 10_1 5_555 55_5 yes C(5) Ir(1) C(3) C(8) 158(2) 0_555 10_1 5_555 55_5 yes C(5) Ir(1) C(4) C(9) 124(3) 0_555 10_1 5_555 55_5 yes C(5) Ir(1) C(36) C(32) 69(1) 0_555 10_1 5_555 55_5 yes C(5) Ir(1) C(36) C(37) -108(1) 0_555 10_1 5_555 55_5 yes C(5) C(1) Ir(1) C(36) 59(1) 0_555 10_1 5_555 55_5 yes C(5) C(1) C(2) C(7) -165(1) 0_555 10_1 5_555 55_5 yes C(5) C(4) Ir(1) C(36) -70(1) 0_555 10_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 178(1) 0_555 10_1 5_555 55_5 yes C(6) C(1) Ir(1) C(36) -61(2) 0_555 10_1 5_555 55_5 yes C(6) C(1) C(2) C(7) 1(2) 0_555 10_1 5_555 55_5 yes C(6) C(1) C(5) C(10) 5(2) 0_555 10_1 5_555 55_5 yes C(7) C(2) Ir(1) C(36) -127(1) 0_555 10_1 5_555 55_5 yes C(7) C(2) C(3) C(8) -12(2) 0_555 10_1 5_555 55_5 yes C(8) C(3) Ir(1) C(36) 111(1) 0_555 10_1 5_555 55_5 yes C(8) C(3) C(4) C(9) 9(2) 0_555 10_1 5_555 55_5 yes C(9) C(4) Ir(1) C(36) 53(2) 0_555 10_1 5_555 55_5 yes C(9) C(4) C(5) C(10) -3(3) 0_555 10_1 5_555 55_5 yes C(10) C(5) Ir(1) C(36) -7(2) 0_555 10_1 5_555 55_5 yes C(11) P(1) Ir(1) C(36) -73.2(7) 0_555 10_1 5_555 55_5 yes C(11) P(1) C(17) C(18) 126(1) 0_555 10_1 5_555 55_5 yes C(11) P(1) C(17) C(22) -56(1) 0_555 10_1 5_555 55_5 yes C(11) P(1) C(25) C(26) 125(1) 0_555 10_1 5_555 55_5 yes C(11) P(1) C(25) C(30) -53(1) 0_555 10_1 5_555 55_5 yes C(11) C(12) C(13) C(14) 2(2) 0_555 10_1 5_555 55_5 yes C(11) C(16) C(15) C(14) 2(2) 0_555 10_1 5_555 55_5 yes C(12) C(11) P(1) C(17) -5(1) 0_555 10_1 5_555 55_5 yes C(12) C(11) P(1) C(25) 103(1) 0_555 10_1 5_555 55_5 yes C(12) C(11) C(16) C(15) -1(2) 0_555 10_1 5_555 55_5 yes C(12) C(13) C(14) C(15) 0(3) 0_555 10_1 5_555 55_5 yes C(13) C(12) C(11) C(16) -1(2) 0_555 10_1 5_555 55_5 yes C(13) C(14) C(15) C(16) -1(2) 0_555 10_1 5_555 55_5 yes C(16) C(11) P(1) C(17) 173(1) 0_555 10_1 5_555 55_5 yes C(16) C(11) P(1) C(25) -76(1) 0_555 10_1 5_555 55_5 yes C(17) P(1) Ir(1) C(36) 168.0(7) 0_555 10_1 5_555 55_5 yes C(17) P(1) C(25) C(26) -127(1) 0_555 10_1 5_555 55_5 yes C(17) P(1) C(25) C(30) 54(1) 0_555 10_1 5_555 55_5 yes C(17) C(18) O(1) C(23) -174(1) 0_555 10_1 5_555 55_5 yes C(17) C(18) C(19) C(20) 0(2) 0_555 10_1 5_555 55_5 yes C(17) C(22) O(2) C(24) 167(1) 0_555 10_1 5_555 55_5 yes C(17) C(22) C(21) C(20) 4(2) 0_555 10_1 5_555 55_5 yes C(18) C(17) P(1) C(25) 21(1) 0_555 10_1 5_555 55_5 yes C(18) C(17) C(22) C(21) -7(2) 0_555 10_1 5_555 55_5 yes C(18) C(19) C(20) C(21) -4(3) 0_555 10_1 5_555 55_5 yes C(19) C(18) O(1) C(23) 8(2) 0_555 10_1 5_555 55_5 yes C(19) C(18) C(17) C(22) 5(2) 0_555 10_1 5_555 55_5 yes C(19) C(20) C(21) C(22) 2(3) 0_555 10_1 5_555 55_5 yes C(21) C(22) O(2) C(24) -13(2) 0_555 10_1 5_555 55_5 yes C(22) C(17) P(1) C(25) -160(1) 0_555 10_1 5_555 55_5 yes C(25) P(1) Ir(1) C(36) 45.2(7) 0_555 10_1 5_555 55_5 yes C(25) C(26) O(4) C(32) -77(1) 0_555 10_1 5_555 55_5 yes C(25) C(26) C(27) C(28) 0(2) 0_555 10_1 5_555 55_5 yes C(25) C(30) O(3) C(31) -171(1) 0_555 10_1 5_555 55_5 yes C(25) C(30) C(29) C(28) 1(2) 0_555 10_1 5_555 55_5 yes C(26) O(4) C(32) C(33) -95(1) 0_555 10_1 5_555 55_5 yes C(26) O(4) C(32) C(36) 94(1) 0_555 10_1 5_555 55_5 yes C(26) C(25) C(30) C(29) 0(2) 0_555 10_1 5_555 55_5 yes C(26) C(27) C(28) C(29) 0(3) 0_555 10_1 5_555 55_5 yes C(27) C(26) O(4) C(32) 103(1) 0_555 10_1 5_555 55_5 yes C(27) C(26) C(25) C(30) 0(2) 0_555 10_1 5_555 55_5 yes C(27) C(28) C(29) C(30) 0(3) 0_555 10_1 5_555 55_5 yes C(29) C(30) O(3) C(31) 5(2) 0_555 10_1 5_555 55_5 yes C(32) C(33) O(6) C(34) -179(2) 0_555 10_1 5_555 55_5 yes C(33) O(6) C(34) C(35) 172(3) 0_555 10_1 5_555 55_5 yes C(33) C(32) C(36) C(37) 16(2) 0_555 10_1 5_555 55_5 yes C(36) C(37) O(8) C(38) 179(1) 0_555 10_1 5_555 55_5 yes C(37) O(8) C(38) C(39) 169(2) 0_555 10_1 5_555 55_5 yes C(37) O(8) C(38) C(39) 169(2) 0_555 10_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(5) C(31) 3.59(3) . 2_655 ? O(7) C(20) 3.19(2) . 1_565 ? O(7) C(24) 3.44(2) . 2_555 ? O(7) C(19) 3.49(2) . 1_565 ? C(20) C(38) 3.52(3) . 1_545 ? C(31) C(33) 3.47(3) . 2_645 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_afc5s.xtl_master_file_19bcf_{Cp*Rh(MDMPP-P,O)(ETOOCC=CCOOEt)(XylNC)](OTf) _database_code_CSD 169068 _audit_creation_date 'Thu Jul 26 19:45:02 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C47 H50 F3 N O9 P S Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 995.85 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 11.146(4) _cell_length_b 14.634(3) _cell_length_c 28.41(2) _cell_angle_alpha 90 _cell_angle_beta 91.75(4) _cell_angle_gamma 90 _cell_volume 4631(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.5 _cell_measurement_theta_max 12.5 _cell_measurement_temperature 299.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.600 _exptl_crystal_size_min 0.400 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.428 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.515 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.896 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 17228 _diffrn_reflns_av_R_equivalents 0.045 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 2.0534 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 2.0534 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.14 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.5 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 16770 _reflns_number_gt 5118 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.0919 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5118 _refine_ls_number_parameters 553 _refine_ls_goodness_of_fit_ref 3.210 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_shift/su_max 0.1744 _refine_diff_density_max 1.57 _refine_diff_density_min -1.03 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.18998(6) 0.15450(4) 0.37945(2) 0.0444(2) Uani 1.00 d . . . S S 0.460(1) 0.2176(5) 0.0837(3) 0.275(4) Uani 1.00 d . . . P(1) P 0.0394(2) 0.1674(1) 0.32007(8) 0.0465(6) Uani 1.00 d . . . F(1) F 0.644(2) 0.280(1) 0.1087(7) 0.331(9) Uiso 1.00 d . . . F(2) F 0.558(1) 0.365(1) 0.0708(5) 0.219(6) Uiso 1.00 d . . . F(3) F 0.495(1) 0.3491(7) 0.1402(4) 0.182(4) Uiso 1.00 d . . . O(1) O -0.1175(7) 0.1834(5) 0.2339(2) 0.077(3) Uani 1.00 d . . . O(2) O 0.2967(5) 0.1720(4) 0.2805(2) 0.051(2) Uani 1.00 d . . . O(3) O 0.4718(8) 0.2919(6) 0.2530(3) 0.105(3) Uani 1.00 d . . . O(4) O 0.3776(7) 0.4018(5) 0.2891(3) 0.088(3) Uani 1.00 d . . . O(5) O 0.2311(7) 0.4056(5) 0.3853(3) 0.080(3) Uani 1.00 d . . . O(6) O 0.4164(6) 0.3511(4) 0.3910(2) 0.075(2) Uani 1.00 d . . . O(7) O 0.440(2) 0.1650(8) 0.1179(4) 0.214(7) Uani 1.00 d . . . O(8) O 0.5032(9) 0.1919(7) 0.0407(3) 0.125(4) Uani 1.00 d . . . O(9) O 0.369(2) 0.324(2) 0.0746(5) 0.41(1) Uani 1.00 d . . . N(1) N 0.0519(7) 0.2691(5) 0.4514(3) 0.060(3) Uani 1.00 d . . . C(1) C 0.1895(8) 0.0039(6) 0.3984(4) 0.057(3) Uani 1.00 d . . . C(2) C 0.2323(9) 0.0542(6) 0.4370(4) 0.062(3) Uani 1.00 d . . . C(3) C 0.3395(9) 0.1011(7) 0.4253(3) 0.059(3) Uani 1.00 d . . . C(4) C 0.3645(8) 0.0764(6) 0.3783(3) 0.053(3) Uani 1.00 d . . . C(5) C 0.2717(8) 0.0188(6) 0.3606(3) 0.053(3) Uani 1.00 d . . . C(6) C 0.0919(10) -0.0679(7) 0.3999(4) 0.078(4) Uani 1.00 d . . . C(7) C 0.181(1) 0.0544(8) 0.4854(4) 0.092(4) Uani 1.00 d . . . C(8) C 0.422(1) 0.1551(8) 0.4577(4) 0.086(4) Uani 1.00 d . . . C(9) C 0.4781(9) 0.0984(8) 0.3531(4) 0.081(4) Uani 1.00 d . . . C(10) C 0.2651(10) -0.0310(7) 0.3159(4) 0.075(4) Uani 1.00 d . . . C(11) C -0.0600(8) 0.2664(6) 0.3258(3) 0.049(3) Uani 1.00 d . . . C(12) C -0.0059(8) 0.3531(6) 0.3303(3) 0.059(3) Uani 1.00 d . . . C(13) C -0.079(1) 0.4302(6) 0.3329(4) 0.071(4) Uani 1.00 d . . . C(14) C -0.199(1) 0.4234(7) 0.3325(4) 0.081(4) Uani 1.00 d . . . C(15) C -0.251(1) 0.3394(8) 0.3272(5) 0.100(5) Uani 1.00 d . . . C(16) C -0.1814(9) 0.2612(6) 0.3245(4) 0.069(4) Uani 1.00 d . . . C(17) C -0.0608(8) 0.0691(5) 0.3211(3) 0.051(3) Uani 1.00 d . . . C(18) C -0.1309(8) 0.0588(6) 0.3609(4) 0.061(3) Uani 1.00 d . . . C(19) C -0.2070(9) -0.0171(7) 0.3646(4) 0.072(4) Uani 1.00 d . . . C(20) C -0.2109(9) -0.0816(7) 0.3309(5) 0.078(4) Uani 1.00 d . . . C(21) C -0.138(1) -0.0735(6) 0.2919(4) 0.078(4) Uani 1.00 d . . . C(22) C -0.0640(8) 0.0012(6) 0.2865(3) 0.057(3) Uani 1.00 d . . . C(23) C 0.0840(9) 0.1754(5) 0.2594(3) 0.050(3) Uani 1.00 d . . . C(24) C 0.000(1) 0.1821(6) 0.2215(4) 0.061(3) Uani 1.00 d . . . C(25) C 0.033(1) 0.1864(7) 0.1755(4) 0.073(4) Uani 1.00 d . . . C(26) C 0.149(2) 0.1852(7) 0.1640(4) 0.089(5) Uani 1.00 d . . . C(27) C 0.242(1) 0.1797(6) 0.2001(4) 0.067(3) Uani 1.00 d . . . C(28) C 0.2068(10) 0.1764(5) 0.2458(3) 0.056(3) Uani 1.00 d . . . C(29) C -0.207(1) 0.212(1) 0.1995(5) 0.126(6) Uani 1.00 d . . . C(30) C 0.3156(8) 0.2548(6) 0.3052(3) 0.047(3) Uani 1.00 d . . . C(31) C 0.3953(10) 0.3171(7) 0.2790(4) 0.067(4) Uani 1.00 d . . . C(32) C 0.454(2) 0.4684(9) 0.2661(6) 0.139(7) Uani 1.00 d . . . C(33) C 0.438(2) 0.549(1) 0.2798(7) 0.195(10) Uani 1.00 d . . . C(34) C 0.2762(8) 0.2646(5) 0.3479(3) 0.046(3) Uani 1.00 d . . . C(35) C 0.3048(10) 0.3481(7) 0.3759(3) 0.059(3) Uani 1.00 d . . . C(36) C 0.450(1) 0.4335(9) 0.4184(6) 0.126(6) Uani 1.00 d . . . C(37) C 0.563(2) 0.426(1) 0.4378(6) 0.150(7) Uani 1.00 d . . . C(38) C 0.1017(8) 0.2314(6) 0.4223(3) 0.051(3) Uani 1.00 d . . . C(39) C -0.008(1) 0.3147(6) 0.4881(3) 0.060(3) Uani 1.00 d . . . C(40) C -0.126(1) 0.2969(8) 0.4950(4) 0.082(4) Uani 1.00 d . . . C(41) C -0.178(1) 0.343(1) 0.5317(5) 0.105(5) Uani 1.00 d . . . C(42) C -0.114(2) 0.4053(9) 0.5590(5) 0.108(6) Uani 1.00 d . . . C(43) C 0.004(1) 0.4197(8) 0.5509(4) 0.092(5) Uani 1.00 d . . . C(44) C 0.062(1) 0.3753(7) 0.5159(4) 0.073(4) Uani 1.00 d . . . C(45) C -0.193(1) 0.229(1) 0.4652(6) 0.118(6) Uani 1.00 d . . . C(46) C 0.192(1) 0.3895(10) 0.5072(4) 0.105(5) Uani 1.00 d . . . C(47) C 0.501(1) 0.3245(8) 0.0944(3) 0.085(4) Uani 1.00 d . . . H(1) H 0.0175 -0.0443 0.4099 0.0962 Uiso 1.00 calc . . . H(2) H 0.0780 -0.0946 0.3688 0.0962 Uiso 1.00 calc . . . H(3) H 0.1155 -0.1173 0.4205 0.0962 Uiso 1.00 calc . . . H(4) H 0.1674 0.1179 0.4958 0.1140 Uiso 1.00 calc . . . H(5) H 0.1110 0.0222 0.4870 0.1140 Uiso 1.00 calc . . . H(6) H 0.2409 0.0305 0.5078 0.1140 Uiso 1.00 calc . . . H(7) H 0.4998 0.1290 0.4614 0.1033 Uiso 1.00 calc . . . H(8) H 0.4375 0.2180 0.4439 0.1033 Uiso 1.00 calc . . . H(9) H 0.3910 0.1677 0.4878 0.1033 Uiso 1.00 calc . . . H(10) H 0.5475 0.0725 0.3698 0.0917 Uiso 1.00 calc . . . H(11) H 0.4777 0.0766 0.3217 0.0917 Uiso 1.00 calc . . . H(12) H 0.4931 0.1643 0.3520 0.0917 Uiso 1.00 calc . . . H(13) H 0.1883 -0.0187 0.2985 0.0860 Uiso 1.00 calc . . . H(14) H 0.3263 -0.0095 0.2946 0.0860 Uiso 1.00 calc . . . H(15) H 0.2724 -0.0940 0.3193 0.0860 Uiso 1.00 calc . . . H(16) H 0.0813 0.3578 0.3319 0.0696 Uiso 1.00 calc . . . H(17) H -0.0375 0.4906 0.3360 0.0855 Uiso 1.00 calc . . . H(18) H -0.2471 0.4773 0.3369 0.0986 Uiso 1.00 calc . . . H(19) H -0.3403 0.3324 0.3283 0.1164 Uiso 1.00 calc . . . H(20) H -0.2228 0.2015 0.3233 0.0893 Uiso 1.00 calc . . . H(21) H -0.1264 0.1032 0.3864 0.0732 Uiso 1.00 calc . . . H(22) H -0.2596 -0.0206 0.3926 0.0842 Uiso 1.00 calc . . . H(23) H -0.2642 -0.1335 0.3344 0.0974 Uiso 1.00 calc . . . H(24) H -0.1457 -0.1177 0.2663 0.0956 Uiso 1.00 calc . . . H(25) H -0.0128 0.0084 0.2594 0.0671 Uiso 1.00 calc . . . H(26) H -0.0253 0.1903 0.1509 0.0877 Uiso 1.00 calc . . . H(27) H 0.1767 0.1872 0.1313 0.0898 Uiso 1.00 calc . . . H(28) H 0.3262 0.1814 0.1907 0.0804 Uiso 1.00 calc . . . H(29) H -0.1972 0.2696 0.1910 0.1453 Uiso 1.00 calc . . . H(30) H -0.2122 0.1688 0.1750 0.1453 Uiso 1.00 calc . . . H(31) H -0.2864 0.2060 0.2161 0.1453 Uiso 1.00 calc . . . H(32) H 0.5366 0.4542 0.2740 0.1487 Uiso 1.00 calc . . . H(33) H 0.4454 0.4583 0.2317 0.1487 Uiso 1.00 calc . . . H(34) H 0.4357 0.5565 0.3100 0.2131 Uiso 1.00 calc . . . H(35) H 0.4746 0.5921 0.2614 0.2131 Uiso 1.00 calc . . . H(36) H 0.3435 0.5602 0.2680 0.2131 Uiso 1.00 calc . . . H(37) H 0.4479 0.4858 0.4026 0.1481 Uiso 1.00 calc . . . H(38) H 0.3999 0.4372 0.4467 0.1481 Uiso 1.00 calc . . . H(39) H 0.5768 0.3652 0.4574 0.1666 Uiso 1.00 calc . . . H(40) H 0.6248 0.4137 0.4132 0.1666 Uiso 1.00 calc . . . H(41) H 0.5958 0.4702 0.4576 0.1666 Uiso 1.00 calc . . . H(42) H -0.2597 0.3338 0.5388 0.1149 Uiso 1.00 calc . . . H(43) H -0.1598 0.4387 0.5827 0.1141 Uiso 1.00 calc . . . H(44) H 0.0456 0.4626 0.5724 0.1071 Uiso 1.00 calc . . . H(45) H -0.2738 0.2154 0.4755 0.1469 Uiso 1.00 calc . . . H(46) H -0.1954 0.2419 0.4335 0.1469 Uiso 1.00 calc . . . H(47) H -0.1540 0.1645 0.4676 0.1469 Uiso 1.00 calc . . . H(48) H 0.2412 0.3321 0.5111 0.1325 Uiso 1.00 calc . . . H(49) H 0.2101 0.4096 0.4756 0.1325 Uiso 1.00 calc . . . H(50) H 0.2319 0.4323 0.5285 0.1325 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.0491(4) 0.0414(4) 0.0428(4) -0.0015(4) 0.0023(3) -0.0026(3) S 0.48(1) 0.211(7) 0.145(5) -0.172(9) 0.133(8) -0.067(5) P(1) 0.054(1) 0.037(1) 0.049(1) -0.001(1) -0.003(1) -0.0047(10) O(1) 0.088(6) 0.072(5) 0.068(5) -0.005(4) -0.025(4) 0.010(4) O(2) 0.062(4) 0.047(3) 0.043(3) 0.003(3) 0.008(3) -0.005(3) O(3) 0.117(7) 0.110(6) 0.091(6) -0.023(5) 0.061(6) -0.012(5) O(4) 0.117(7) 0.059(5) 0.088(6) -0.022(4) 0.034(5) 0.012(4) O(5) 0.081(5) 0.063(4) 0.095(6) -0.003(4) 0.012(4) -0.037(4) O(6) 0.066(5) 0.070(4) 0.089(5) -0.015(4) -0.016(4) -0.021(4) O(7) 0.39(2) 0.15(1) 0.103(8) 0.01(1) 0.13(1) 0.031(8) O(8) 0.118(7) 0.171(9) 0.085(6) 0.029(7) 0.008(5) -0.054(6) O(9) 0.45(3) 0.65(4) 0.14(1) 0.49(3) -0.02(2) -0.06(2) N(1) 0.075(6) 0.057(5) 0.048(5) 0.008(4) 0.004(4) -0.002(4) C(1) 0.058(6) 0.040(5) 0.073(6) 0.002(4) -0.003(5) 0.013(5) C(2) 0.066(7) 0.053(6) 0.068(7) 0.005(5) 0.004(5) 0.010(5) C(3) 0.058(6) 0.067(6) 0.052(6) 0.007(5) -0.011(5) 0.009(5) C(4) 0.049(6) 0.054(5) 0.057(6) 0.011(5) 0.008(5) 0.012(5) C(5) 0.055(6) 0.048(5) 0.056(6) 0.012(5) -0.005(5) 0.004(4) C(6) 0.077(8) 0.058(6) 0.101(9) -0.007(6) 0.008(6) 0.019(6) C(7) 0.12(1) 0.094(9) 0.065(8) 0.003(8) 0.008(7) 0.007(6) C(8) 0.078(8) 0.107(9) 0.073(7) -0.008(7) -0.027(6) -0.002(7) C(9) 0.058(7) 0.082(8) 0.103(9) 0.009(6) 0.007(6) 0.001(7) C(10) 0.088(8) 0.054(6) 0.082(8) 0.016(6) 0.003(6) -0.014(5) C(11) 0.056(6) 0.043(5) 0.046(5) 0.002(4) -0.008(4) -0.010(4) C(12) 0.064(6) 0.043(5) 0.069(6) -0.001(5) -0.003(5) -0.001(5) C(13) 0.097(9) 0.036(5) 0.080(8) 0.001(5) 0.004(7) -0.005(5) C(14) 0.077(8) 0.050(6) 0.115(10) 0.015(6) -0.006(7) 0.003(6) C(15) 0.067(7) 0.057(7) 0.18(1) 0.013(6) -0.011(8) 0.018(8) C(16) 0.058(7) 0.051(6) 0.098(8) 0.000(5) -0.005(6) -0.003(5) C(17) 0.057(6) 0.036(5) 0.060(6) 0.000(4) -0.011(5) -0.004(4) C(18) 0.058(6) 0.053(6) 0.072(7) -0.001(5) 0.003(5) -0.005(5) C(19) 0.065(7) 0.052(6) 0.099(9) -0.005(5) 0.013(6) 0.013(6) C(20) 0.058(7) 0.044(6) 0.13(1) -0.005(5) 0.002(7) -0.005(6) C(21) 0.080(8) 0.040(6) 0.112(10) -0.009(5) -0.014(7) -0.028(6) C(22) 0.061(6) 0.046(5) 0.063(6) 0.001(5) -0.002(5) -0.005(4) C(23) 0.061(6) 0.040(5) 0.050(5) -0.004(4) 0.003(5) 0.000(4) C(24) 0.077(8) 0.047(5) 0.059(7) -0.008(5) -0.006(6) -0.001(4) C(25) 0.106(10) 0.061(6) 0.052(7) -0.017(6) -0.011(7) 0.002(5) C(26) 0.16(1) 0.059(7) 0.049(7) -0.018(8) 0.017(8) -0.003(5) C(27) 0.099(9) 0.049(6) 0.055(6) -0.007(5) 0.018(6) -0.008(4) C(28) 0.092(8) 0.030(5) 0.044(5) -0.003(4) -0.004(5) -0.008(4) C(29) 0.11(1) 0.15(1) 0.12(1) -0.020(10) -0.045(9) 0.04(1) C(30) 0.050(5) 0.052(5) 0.040(5) 0.000(4) 0.008(4) -0.010(4) C(31) 0.062(7) 0.065(7) 0.072(7) -0.016(5) -0.001(6) 0.003(5) C(32) 0.21(2) 0.070(9) 0.14(1) -0.06(1) 0.07(1) 0.010(9) C(33) 0.26(2) 0.10(1) 0.23(2) -0.08(2) 0.09(2) 0.00(1) C(34) 0.054(6) 0.042(5) 0.042(5) -0.007(4) 0.002(4) -0.005(4) C(35) 0.071(7) 0.054(5) 0.052(5) -0.020(6) 0.005(5) -0.004(5) C(36) 0.10(1) 0.101(10) 0.18(1) -0.009(8) -0.06(1) -0.073(10) C(37) 0.15(1) 0.13(1) 0.17(2) -0.01(1) -0.05(1) -0.07(1) C(38) 0.056(6) 0.048(5) 0.050(6) -0.003(4) 0.002(5) 0.005(4) C(39) 0.080(8) 0.061(6) 0.039(5) 0.015(5) 0.008(5) -0.003(4) C(40) 0.080(9) 0.095(9) 0.073(8) 0.018(7) 0.018(7) -0.014(7) C(41) 0.10(1) 0.13(1) 0.085(9) 0.035(10) 0.037(8) 0.007(9) C(42) 0.16(2) 0.088(10) 0.081(10) 0.05(1) 0.03(1) -0.013(7) C(43) 0.14(1) 0.085(9) 0.053(7) 0.005(9) 0.004(8) -0.012(6) C(44) 0.100(9) 0.067(7) 0.051(6) 0.006(6) -0.001(6) -0.006(5) C(45) 0.074(9) 0.14(1) 0.14(1) -0.005(9) 0.006(9) -0.03(1) C(46) 0.11(1) 0.13(1) 0.081(9) -0.020(9) 0.006(8) -0.042(8) C(47) 0.14(1) 0.098(9) 0.017(5) 0.014(8) 0.013(6) -0.019(5) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) P(1) 2.350(2) . . yes Rh(1) C(1) 2.269(8) . . yes Rh(1) C(2) 2.236(9) . . yes Rh(1) C(3) 2.226(9) . . yes Rh(1) C(4) 2.257(8) . . yes Rh(1) C(5) 2.256(8) . . yes Rh(1) C(34) 2.093(8) . . yes Rh(1) C(38) 1.947(10) . . yes S O(7) 1.27(1) . . yes S O(8) 1.377(9) . . yes S O(9) 1.87(2) . . yes S C(47) 1.65(1) . . yes P(1) C(11) 1.834(9) . . yes P(1) C(17) 1.822(9) . . yes P(1) C(23) 1.811(9) . . yes F(1) C(47) 1.76(2) . . yes F(2) C(47) 1.11(2) . . yes F(3) C(47) 1.36(1) . . yes O(1) C(24) 1.37(1) . . yes O(1) C(29) 1.44(1) . . yes O(2) C(28) 1.39(1) . . yes O(2) C(30) 1.413(9) . . yes O(3) C(31) 1.20(1) . . yes O(4) C(31) 1.29(1) . . yes O(4) C(32) 1.46(1) . . yes O(5) C(35) 1.21(1) . . yes O(6) C(35) 1.30(1) . . yes O(6) C(36) 1.48(1) . . yes O(9) C(47) 1.56(2) . . yes N(1) C(38) 1.15(1) . . yes N(1) C(39) 1.42(1) . . yes C(1) C(2) 1.39(1) . . yes C(1) C(5) 1.45(1) . . yes C(1) C(6) 1.51(1) . . yes C(2) C(3) 1.43(1) . . yes C(2) C(7) 1.50(1) . . yes C(3) C(4) 1.42(1) . . yes C(3) C(8) 1.50(1) . . yes C(4) C(5) 1.41(1) . . yes C(4) C(9) 1.51(1) . . yes C(5) C(10) 1.46(1) . . yes C(11) C(12) 1.41(1) . . yes C(11) C(16) 1.36(1) . . yes C(12) C(13) 1.39(1) . . yes C(13) C(14) 1.35(1) . . yes C(14) C(15) 1.37(1) . . yes C(15) C(16) 1.39(1) . . yes C(17) C(18) 1.40(1) . . yes C(17) C(22) 1.40(1) . . yes C(18) C(19) 1.40(1) . . yes C(19) C(20) 1.34(1) . . yes C(20) C(21) 1.40(2) . . yes C(21) C(22) 1.38(1) . . yes C(23) C(24) 1.41(1) . . yes C(23) C(28) 1.43(1) . . yes C(24) C(25) 1.37(1) . . yes C(25) C(26) 1.34(2) . . yes C(26) C(27) 1.44(2) . . yes C(27) C(28) 1.37(1) . . yes C(30) C(31) 1.49(1) . . yes C(30) C(34) 1.31(1) . . yes C(32) C(33) 1.26(2) . . yes C(34) C(35) 1.49(1) . . yes C(36) C(37) 1.36(2) . . yes C(39) C(40) 1.36(1) . . yes C(39) C(44) 1.41(1) . . yes C(40) C(41) 1.39(2) . . yes C(40) C(45) 1.50(2) . . yes C(41) C(42) 1.38(2) . . yes C(42) C(43) 1.36(2) . . yes C(43) C(44) 1.37(2) . . yes C(44) C(46) 1.48(2) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Rh(1) C(1) 104.0(2) . . 0_555 yes P(1) Rh(1) C(2) 135.0(3) . . 0_555 yes P(1) Rh(1) C(3) 162.5(3) . . 0_555 yes P(1) Rh(1) C(4) 128.8(3) . . 0_555 yes P(1) Rh(1) C(5) 100.7(2) . . 0_555 yes P(1) Rh(1) C(34) 87.6(2) . . 0_555 yes P(1) Rh(1) C(38) 92.2(3) . . 0_555 yes C(1) Rh(1) C(2) 36.0(3) . . 0_555 yes C(1) Rh(1) C(3) 61.8(3) . . 0_555 yes C(1) Rh(1) C(4) 61.3(3) . . 0_555 yes C(1) Rh(1) C(5) 37.4(3) . . 0_555 yes C(1) Rh(1) C(34) 148.7(3) . . 0_555 yes C(1) Rh(1) C(38) 114.1(4) . . 0_555 yes C(2) Rh(1) C(3) 37.3(3) . . 0_555 yes C(2) Rh(1) C(4) 61.1(3) . . 0_555 yes C(2) Rh(1) C(5) 61.2(3) . . 0_555 yes C(2) Rh(1) C(34) 136.8(3) . . 0_555 yes C(2) Rh(1) C(38) 91.2(4) . . 0_555 yes C(3) Rh(1) C(4) 36.9(3) . . 0_555 yes C(3) Rh(1) C(5) 61.9(3) . . 0_555 yes C(3) Rh(1) C(34) 100.1(3) . . 0_555 yes C(3) Rh(1) C(38) 102.7(4) . . 0_555 yes C(4) Rh(1) C(5) 36.5(3) . . 0_555 yes C(4) Rh(1) C(34) 88.6(3) . . 0_555 yes C(4) Rh(1) C(38) 139.0(4) . . 0_555 yes C(5) Rh(1) C(34) 112.5(3) . . 0_555 yes C(5) Rh(1) C(38) 150.8(3) . . 0_555 yes C(34) Rh(1) C(38) 94.1(3) . . 0_555 yes O(7) S O(8) 126(1) . . 0_555 yes O(7) S O(9) 119(1) . . 0_555 yes O(7) S C(47) 119.4(8) . . 0_555 yes O(8) S O(9) 107.8(8) . . 0_555 yes O(8) S C(47) 108.8(7) . . 0_555 yes O(9) S C(47) 52(1) . . 0_555 yes Rh(1) P(1) C(11) 114.8(3) . . 0_555 yes Rh(1) P(1) C(17) 110.5(3) . . 0_555 yes Rh(1) P(1) C(23) 118.5(3) . . 0_555 yes C(11) P(1) C(17) 104.5(4) . . 0_555 yes C(11) P(1) C(23) 102.6(4) . . 0_555 yes C(17) P(1) C(23) 104.6(4) . . 0_555 yes C(24) O(1) C(29) 118.6(9) . . 0_555 yes C(28) O(2) C(30) 114.0(6) . . 0_555 yes C(31) O(4) C(32) 116.5(10) . . 0_555 yes C(35) O(6) C(36) 115.3(9) . . 0_555 yes S O(9) C(47) 56.8(6) . . 0_555 yes C(38) N(1) C(39) 178.7(9) . . 0_555 yes Rh(1) C(1) C(2) 70.7(5) . . 0_555 yes Rh(1) C(1) C(5) 70.8(5) . . 0_555 yes Rh(1) C(1) C(6) 133.5(7) . . 0_555 yes C(2) C(1) C(5) 107.1(8) . . 0_555 yes C(2) C(1) C(6) 125.1(9) . . 0_555 yes C(5) C(1) C(6) 126.6(9) . . 0_555 yes Rh(1) C(2) C(1) 73.3(5) . . 0_555 yes Rh(1) C(2) C(3) 71.0(5) . . 0_555 yes Rh(1) C(2) C(7) 126.1(7) . . 0_555 yes C(1) C(2) C(3) 110.0(9) . . 0_555 yes C(1) C(2) C(7) 126.1(10) . . 0_555 yes C(3) C(2) C(7) 123.7(10) . . 0_555 yes Rh(1) C(3) C(2) 71.8(5) . . 0_555 yes Rh(1) C(3) C(4) 72.7(5) . . 0_555 yes Rh(1) C(3) C(8) 127.2(7) . . 0_555 yes C(2) C(3) C(4) 106.6(9) . . 0_555 yes C(2) C(3) C(8) 127.6(9) . . 0_555 yes C(4) C(3) C(8) 125.2(9) . . 0_555 yes Rh(1) C(4) C(3) 70.3(5) . . 0_555 yes Rh(1) C(4) C(5) 71.7(5) . . 0_555 yes Rh(1) C(4) C(9) 129.5(6) . . 0_555 yes C(3) C(4) C(5) 108.8(8) . . 0_555 yes C(3) C(4) C(9) 125.7(9) . . 0_555 yes C(5) C(4) C(9) 125.1(9) . . 0_555 yes Rh(1) C(5) C(1) 71.8(5) . . 0_555 yes Rh(1) C(5) C(4) 71.8(5) . . 0_555 yes Rh(1) C(5) C(10) 129.3(6) . . 0_555 yes C(1) C(5) C(4) 107.4(8) . . 0_555 yes C(1) C(5) C(10) 123.5(9) . . 0_555 yes C(4) C(5) C(10) 128.4(9) . . 0_555 yes P(1) C(11) C(12) 117.5(7) . . 0_555 yes P(1) C(11) C(16) 123.9(7) . . 0_555 yes C(12) C(11) C(16) 118.5(8) . . 0_555 yes C(11) C(12) C(13) 119.1(9) . . 0_555 yes C(12) C(13) C(14) 121.5(9) . . 0_555 yes C(13) C(14) C(15) 119.2(10) . . 0_555 yes C(14) C(15) C(16) 120(1) . . 0_555 yes C(11) C(16) C(15) 120.9(9) . . 0_555 yes P(1) C(17) C(18) 117.0(7) . . 0_555 yes P(1) C(17) C(22) 123.6(8) . . 0_555 yes C(18) C(17) C(22) 119.2(8) . . 0_555 yes C(17) C(18) C(19) 119.8(9) . . 0_555 yes C(18) C(19) C(20) 120.6(10) . . 0_555 yes C(19) C(20) C(21) 119.8(9) . . 0_555 yes C(20) C(21) C(22) 121.1(9) . . 0_555 yes C(17) C(22) C(21) 119.4(9) . . 0_555 yes P(1) C(23) C(24) 122.5(8) . . 0_555 yes P(1) C(23) C(28) 123.3(7) . . 0_555 yes C(24) C(23) C(28) 114.2(9) . . 0_555 yes O(1) C(24) C(23) 115.1(9) . . 0_555 yes O(1) C(24) C(25) 122.0(10) . . 0_555 yes C(23) C(24) C(25) 122(1) . . 0_555 yes C(24) C(25) C(26) 121(1) . . 0_555 yes C(25) C(26) C(27) 120(1) . . 0_555 yes C(26) C(27) C(28) 117(1) . . 0_555 yes O(2) C(28) C(23) 118.9(8) . . 0_555 yes O(2) C(28) C(27) 117.0(10) . . 0_555 yes C(23) C(28) C(27) 124.1(9) . . 0_555 yes O(2) C(30) C(31) 111.1(7) . . 0_555 yes O(2) C(30) C(34) 120.3(8) . . 0_555 yes C(31) C(30) C(34) 128.2(8) . . 0_555 yes O(3) C(31) O(4) 123.3(10) . . 0_555 yes O(3) C(31) C(30) 124.4(10) . . 0_555 yes O(4) C(31) C(30) 112.2(10) . . 0_555 yes O(4) C(32) C(33) 113(1) . . 0_555 yes Rh(1) C(34) C(30) 118.9(6) . . 0_555 yes Rh(1) C(34) C(35) 119.8(6) . . 0_555 yes C(30) C(34) C(35) 120.9(8) . . 0_555 yes O(5) C(35) O(6) 123.5(9) . . 0_555 yes O(5) C(35) C(34) 123.5(9) . . 0_555 yes O(6) C(35) C(34) 112.9(9) . . 0_555 yes O(6) C(36) C(37) 111(1) . . 0_555 yes Rh(1) C(38) N(1) 172.2(8) . . 0_555 yes N(1) C(39) C(40) 119.5(10) . . 0_555 yes N(1) C(39) C(44) 116.3(10) . . 0_555 yes C(40) C(39) C(44) 124.1(10) . . 0_555 yes C(39) C(40) C(41) 116(1) . . 0_555 yes C(39) C(40) C(45) 120(1) . . 0_555 yes C(41) C(40) C(45) 122(1) . . 0_555 yes C(40) C(41) C(42) 121(1) . . 0_555 yes C(41) C(42) C(43) 119(1) . . 0_555 yes C(42) C(43) C(44) 122(1) . . 0_555 yes C(39) C(44) C(43) 116(1) . . 0_555 yes C(39) C(44) C(46) 121.3(10) . . 0_555 yes C(43) C(44) C(46) 122(1) . . 0_555 yes S C(47) F(1) 85.9(9) . . 0_555 yes S C(47) F(2) 123(1) . . 0_555 yes S C(47) F(3) 114.0(10) . . 0_555 yes S C(47) O(9) 71(1) . . 0_555 yes F(1) C(47) F(2) 78(1) . . 0_555 yes F(1) C(47) F(3) 86(1) . . 0_555 yes F(1) C(47) O(9) 156(1) . . 0_555 yes F(2) C(47) F(3) 118(1) . . 0_555 yes F(2) C(47) O(9) 109(1) . . 0_555 yes F(3) C(47) O(9) 106(1) . . 0_555 yes #------------------------------------------------------------------------------ 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 Rh(1) P(1) C(11) C(12) 53.4(8) 0_555 6_1 5_555 55_5 yes Rh(1) P(1) C(11) C(16) -128.8(8) 0_555 6_1 5_555 55_5 yes Rh(1) P(1) C(17) C(18) 65.7(7) 0_555 6_1 5_555 55_5 yes Rh(1) P(1) C(17) C(22) -109.1(7) 0_555 6_1 5_555 55_5 yes Rh(1) P(1) C(23) C(24) 179.1(6) 0_555 6_1 5_555 55_5 yes Rh(1) P(1) C(23) C(28) -1.5(8) 0_555 6_1 5_555 55_5 yes Rh(1) C(1) C(2) C(3) -61.9(7) 0_555 6_1 5_555 55_5 yes Rh(1) C(1) C(2) C(7) 122(1) 0_555 6_1 5_555 55_5 yes Rh(1) C(1) C(5) C(4) 63.4(6) 0_555 6_1 5_555 55_5 yes Rh(1) C(1) C(5) C(10) -125.6(8) 0_555 6_1 5_555 55_5 yes Rh(1) C(2) C(1) C(5) 61.8(6) 0_555 6_1 5_555 55_5 yes Rh(1) C(2) C(1) C(6) -130.2(9) 0_555 6_1 5_555 55_5 yes Rh(1) C(2) C(3) C(4) -64.9(6) 0_555 6_1 5_555 55_5 yes Rh(1) C(2) C(3) C(8) 123(1) 0_555 6_1 5_555 55_5 yes Rh(1) C(3) C(2) C(1) 63.3(7) 0_555 6_1 5_555 55_5 yes Rh(1) C(3) C(2) C(7) -121.3(10) 0_555 6_1 5_555 55_5 yes Rh(1) C(3) C(4) C(5) -61.7(6) 0_555 6_1 5_555 55_5 yes Rh(1) C(3) C(4) C(9) 125.1(9) 0_555 6_1 5_555 55_5 yes Rh(1) C(4) C(3) C(2) 64.2(6) 0_555 6_1 5_555 55_5 yes Rh(1) C(4) C(3) C(8) -123.8(10) 0_555 6_1 5_555 55_5 yes Rh(1) C(4) C(5) C(1) -63.4(6) 0_555 6_1 5_555 55_5 yes Rh(1) C(4) C(5) C(10) 126.2(9) 0_555 6_1 5_555 55_5 yes Rh(1) C(5) C(1) C(2) -61.8(6) 0_555 6_1 5_555 55_5 yes Rh(1) C(5) C(1) C(6) 130.4(9) 0_555 6_1 5_555 55_5 yes Rh(1) C(5) C(4) C(3) 60.8(6) 0_555 6_1 5_555 55_5 yes Rh(1) C(5) C(4) C(9) -125.9(9) 0_555 6_1 5_555 55_5 yes Rh(1) C(34) C(30) O(2) 1(1) 0_555 6_1 5_555 55_5 yes Rh(1) C(34) C(30) C(31) -169.3(8) 0_555 6_1 5_555 55_5 yes Rh(1) C(34) C(35) O(5) -77(1) 0_555 6_1 5_555 55_5 yes Rh(1) C(34) C(35) O(6) 99.9(8) 0_555 6_1 5_555 55_5 yes Rh(1) C(38) N(1) C(39) 28(47) 0_555 6_1 5_555 55_5 yes S O(9) C(47) F(1) 11(2) 0_555 6_1 5_555 55_5 yes S O(9) C(47) F(2) 119(1) 0_555 6_1 5_555 55_5 yes S O(9) C(47) F(3) -110(1) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(1) C(2) -153.8(5) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(1) C(5) 89.3(5) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(1) C(6) -33(1) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(2) C(1) 37.2(7) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(2) C(3) 156.0(5) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(2) C(7) -85.6(10) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(3) C(2) -73(1) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(3) C(4) 41(1) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(3) C(8) 162.7(7) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(4) C(3) -165.3(5) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(4) C(5) -46.6(6) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(4) C(9) 74.2(10) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(5) C(1) -99.1(5) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(5) C(4) 144.8(5) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(5) C(10) 19.7(9) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(34) C(30) -64.0(7) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(34) C(35) 123.3(7) 0_555 6_1 5_555 55_5 yes P(1) Rh(1) C(38) N(1) 131(6) 0_555 6_1 5_555 55_5 yes P(1) C(11) C(12) C(13) 177.6(8) 0_555 6_1 5_555 55_5 yes P(1) C(11) C(16) C(15) -177.3(10) 0_555 6_1 5_555 55_5 yes P(1) C(17) C(18) C(19) -177.9(7) 0_555 6_1 5_555 55_5 yes P(1) C(17) C(22) C(21) 175.9(8) 0_555 6_1 5_555 55_5 yes P(1) C(23) C(24) O(1) 0(1) 0_555 6_1 5_555 55_5 yes P(1) C(23) C(24) C(25) -178.7(7) 0_555 6_1 5_555 55_5 yes P(1) C(23) C(28) O(2) 0(1) 0_555 6_1 5_555 55_5 yes P(1) C(23) C(28) C(27) 178.0(7) 0_555 6_1 5_555 55_5 yes F(1) C(47) S O(7) 77(1) 0_555 6_1 5_555 55_5 yes F(1) C(47) S O(8) -77(1) 0_555 6_1 5_555 55_5 yes F(1) C(47) S O(9) -175(1) 0_555 6_1 5_555 55_5 yes F(2) C(47) S O(7) 151(1) 0_555 6_1 5_555 55_5 yes F(2) C(47) S O(8) -3(2) 0_555 6_1 5_555 55_5 yes F(2) C(47) S O(9) -101(1) 0_555 6_1 5_555 55_5 yes F(3) C(47) S O(7) -7(1) 0_555 6_1 5_555 55_5 yes F(3) C(47) S O(8) -161(1) 0_555 6_1 5_555 55_5 yes F(3) C(47) S O(9) 99(1) 0_555 6_1 5_555 55_5 yes O(1) C(24) C(23) C(28) -178.5(7) 0_555 6_1 5_555 55_5 yes O(1) C(24) C(25) C(26) 179.9(10) 0_555 6_1 5_555 55_5 yes O(2) C(28) C(23) C(24) 178.8(7) 0_555 6_1 5_555 55_5 yes O(2) C(28) C(27) C(26) -179.4(7) 0_555 6_1 5_555 55_5 yes O(2) C(30) C(31) O(3) -29(1) 0_555 6_1 5_555 55_5 yes O(2) C(30) C(31) O(4) 154.3(8) 0_555 6_1 5_555 55_5 yes O(2) C(30) C(34) C(35) 174.5(8) 0_555 6_1 5_555 55_5 yes O(3) C(31) O(4) C(32) 1(1) 0_555 6_1 5_555 55_5 yes O(3) C(31) C(30) C(34) 142(1) 0_555 6_1 5_555 55_5 yes O(4) C(31) C(30) C(34) -33(1) 0_555 6_1 5_555 55_5 yes O(5) C(35) O(6) C(36) -3(1) 0_555 6_1 5_555 55_5 yes O(5) C(35) C(34) C(30) 109(1) 0_555 6_1 5_555 55_5 yes O(6) C(35) C(34) C(30) -72(1) 0_555 6_1 5_555 55_5 yes O(7) S O(9) C(47) 105(1) 0_555 6_1 5_555 55_5 yes O(7) S C(47) O(9) -106(1) 0_555 6_1 5_555 55_5 yes O(8) S O(9) C(47) -100.3(9) 0_555 6_1 5_555 55_5 yes O(8) S C(47) O(9) 98(1) 0_555 6_1 5_555 55_5 yes N(1) C(38) Rh(1) C(1) 24(6) 0_555 6_1 5_555 55_5 yes N(1) C(38) Rh(1) C(2) -4(6) 0_555 6_1 5_555 55_5 yes N(1) C(38) Rh(1) C(3) -39(6) 0_555 6_1 5_555 55_5 yes N(1) C(38) Rh(1) C(4) -48(6) 0_555 6_1 5_555 55_5 yes N(1) C(38) Rh(1) C(5) 14(6) 0_555 6_1 5_555 55_5 yes N(1) C(38) Rh(1) C(34) -141(6) 0_555 6_1 5_555 55_5 yes N(1) C(39) C(40) C(41) 179.4(10) 0_555 6_1 5_555 55_5 yes N(1) C(39) C(40) C(45) 1(1) 0_555 6_1 5_555 55_5 yes N(1) C(39) C(44) C(43) 179.4(9) 0_555 6_1 5_555 55_5 yes N(1) C(39) C(44) C(46) 0(1) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) P(1) C(11) 136.5(4) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) P(1) C(17) 18.7(4) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) P(1) C(23) -101.9(4) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(2) C(3) 118.7(9) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(2) C(7) -122(1) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(3) C(2) -35.8(6) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(3) C(4) 78.9(6) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(3) C(8) -159(1) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(4) C(3) -80.2(6) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(4) C(5) 38.4(5) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(4) C(9) 159(1) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(5) C(4) -116.1(7) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(5) C(10) 118(1) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(34) C(30) 49(1) 0_555 6_1 5_555 55_5 yes C(1) Rh(1) C(34) C(35) -123.4(8) 0_555 6_1 5_555 55_5 yes C(1) C(2) Rh(1) C(3) -118.7(9) 0_555 6_1 5_555 55_5 yes C(1) C(2) Rh(1) C(4) -80.1(6) 0_555 6_1 5_555 55_5 yes C(1) C(2) Rh(1) C(5) -38.2(6) 0_555 6_1 5_555 55_5 yes C(1) C(2) Rh(1) C(34) -131.1(6) 0_555 6_1 5_555 55_5 yes C(1) C(2) Rh(1) C(38) 131.6(6) 0_555 6_1 5_555 55_5 yes C(1) C(2) C(3) C(4) -1(1) 0_555 6_1 5_555 55_5 yes C(1) C(2) C(3) C(8) -173.3(9) 0_555 6_1 5_555 55_5 yes C(1) C(5) Rh(1) C(2) 36.8(5) 0_555 6_1 5_555 55_5 yes C(1) C(5) Rh(1) C(3) 79.3(6) 0_555 6_1 5_555 55_5 yes C(1) C(5) Rh(1) C(4) 116.1(7) 0_555 6_1 5_555 55_5 yes C(1) C(5) Rh(1) C(34) 169.1(5) 0_555 6_1 5_555 55_5 yes C(1) C(5) Rh(1) C(38) 15.5(10) 0_555 6_1 5_555 55_5 yes C(1) C(5) C(4) C(3) -2.6(10) 0_555 6_1 5_555 55_5 yes C(1) C(5) C(4) C(9) 170.7(8) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) P(1) C(11) 115.0(5) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) P(1) C(17) -2.8(5) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) P(1) C(23) -123.4(5) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(1) C(5) -116.8(8) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(1) C(6) 120(1) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(3) C(4) 114.7(8) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(3) C(8) -123(1) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(4) C(3) -38.9(6) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(4) C(5) 79.7(6) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(4) C(9) -159(1) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(5) C(4) -79.3(6) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(5) C(10) 155(1) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(34) C(30) 107.8(8) 0_555 6_1 5_555 55_5 yes C(2) Rh(1) C(34) C(35) -65.0(9) 0_555 6_1 5_555 55_5 yes C(2) C(1) Rh(1) C(3) 37.1(6) 0_555 6_1 5_555 55_5 yes C(2) C(1) Rh(1) C(4) 79.3(6) 0_555 6_1 5_555 55_5 yes C(2) C(1) Rh(1) C(5) 116.8(8) 0_555 6_1 5_555 55_5 yes C(2) C(1) Rh(1) C(34) 97.2(8) 0_555 6_1 5_555 55_5 yes C(2) C(1) Rh(1) C(38) -54.9(7) 0_555 6_1 5_555 55_5 yes C(2) C(1) C(5) C(4) 1.6(10) 0_555 6_1 5_555 55_5 yes C(2) C(1) C(5) C(10) 172.6(8) 0_555 6_1 5_555 55_5 yes C(2) C(3) Rh(1) C(4) -114.7(8) 0_555 6_1 5_555 55_5 yes C(2) C(3) Rh(1) C(5) -78.4(6) 0_555 6_1 5_555 55_5 yes C(2) C(3) Rh(1) C(34) 171.4(6) 0_555 6_1 5_555 55_5 yes C(2) C(3) Rh(1) C(38) 74.9(6) 0_555 6_1 5_555 55_5 yes C(2) C(3) C(4) C(5) 2.5(10) 0_555 6_1 5_555 55_5 yes C(2) C(3) C(4) C(9) -170.7(9) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) P(1) C(11) 170.2(9) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) P(1) C(17) 52.4(9) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) P(1) C(23) -68.2(9) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) C(1) C(5) -79.8(6) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) C(1) C(6) 157(1) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) C(2) C(7) 118(1) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) C(4) C(5) 118.6(8) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) C(4) C(9) -120(1) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) C(5) C(4) -36.7(5) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) C(5) C(10) -161(1) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) C(34) C(30) 100.2(8) 0_555 6_1 5_555 55_5 yes C(3) Rh(1) C(34) C(35) -72.5(8) 0_555 6_1 5_555 55_5 yes C(3) C(2) Rh(1) C(4) 38.6(6) 0_555 6_1 5_555 55_5 yes C(3) C(2) Rh(1) C(5) 80.6(6) 0_555 6_1 5_555 55_5 yes C(3) C(2) Rh(1) C(34) -12.4(8) 0_555 6_1 5_555 55_5 yes C(3) C(2) Rh(1) C(38) -109.6(6) 0_555 6_1 5_555 55_5 yes C(3) C(2) C(1) C(5) 0(1) 0_555 6_1 5_555 55_5 yes C(3) C(2) C(1) C(6) 167.9(8) 0_555 6_1 5_555 55_5 yes C(3) C(4) Rh(1) C(5) -118.6(8) 0_555 6_1 5_555 55_5 yes C(3) C(4) Rh(1) C(34) 109.0(6) 0_555 6_1 5_555 55_5 yes C(3) C(4) Rh(1) C(38) 14.4(8) 0_555 6_1 5_555 55_5 yes C(3) C(4) C(5) C(10) -173.0(9) 0_555 6_1 5_555 55_5 yes C(4) Rh(1) P(1) C(11) -159.2(4) 0_555 6_1 5_555 55_5 yes C(4) Rh(1) P(1) C(17) 82.9(4) 0_555 6_1 5_555 55_5 yes C(4) Rh(1) P(1) C(23) -37.6(4) 0_555 6_1 5_555 55_5 yes C(4) Rh(1) C(1) C(5) -37.6(5) 0_555 6_1 5_555 55_5 yes C(4) Rh(1) C(1) C(6) -160(1) 0_555 6_1 5_555 55_5 yes C(4) Rh(1) C(2) C(7) 156(1) 0_555 6_1 5_555 55_5 yes C(4) Rh(1) C(3) C(8) 121(1) 0_555 6_1 5_555 55_5 yes C(4) Rh(1) C(5) C(10) -125(1) 0_555 6_1 5_555 55_5 yes C(4) Rh(1) C(34) C(30) 64.9(7) 0_555 6_1 5_555 55_5 yes C(4) Rh(1) C(34) C(35) -107.8(8) 0_555 6_1 5_555 55_5 yes C(4) C(3) Rh(1) C(5) 36.3(5) 0_555 6_1 5_555 55_5 yes C(4) C(3) Rh(1) C(34) -73.8(6) 0_555 6_1 5_555 55_5 yes C(4) C(3) Rh(1) C(38) -170.4(5) 0_555 6_1 5_555 55_5 yes C(4) C(3) C(2) C(7) 173.9(9) 0_555 6_1 5_555 55_5 yes C(4) C(5) Rh(1) C(34) 53.0(6) 0_555 6_1 5_555 55_5 yes C(4) C(5) Rh(1) C(38) -100.5(8) 0_555 6_1 5_555 55_5 yes C(4) C(5) C(1) C(6) -166.2(8) 0_555 6_1 5_555 55_5 yes C(5) Rh(1) P(1) C(11) 174.6(4) 0_555 6_1 5_555 55_5 yes C(5) Rh(1) P(1) C(17) 56.8(4) 0_555 6_1 5_555 55_5 yes C(5) Rh(1) P(1) C(23) -63.8(4) 0_555 6_1 5_555 55_5 yes C(5) Rh(1) C(1) C(6) -122(1) 0_555 6_1 5_555 55_5 yes C(5) Rh(1) C(2) C(7) -161(1) 0_555 6_1 5_555 55_5 yes C(5) Rh(1) C(3) C(8) 157(1) 0_555 6_1 5_555 55_5 yes C(5) Rh(1) C(4) C(9) 120(1) 0_555 6_1 5_555 55_5 yes C(5) Rh(1) C(34) C(30) 36.5(8) 0_555 6_1 5_555 55_5 yes C(5) Rh(1) C(34) C(35) -136.2(7) 0_555 6_1 5_555 55_5 yes C(5) C(1) Rh(1) C(34) -19.7(9) 0_555 6_1 5_555 55_5 yes C(5) C(1) Rh(1) C(38) -171.8(5) 0_555 6_1 5_555 55_5 yes C(5) C(1) C(2) C(7) -175.3(9) 0_555 6_1 5_555 55_5 yes C(5) C(4) Rh(1) C(34) -132.4(6) 0_555 6_1 5_555 55_5 yes C(5) C(4) Rh(1) C(38) 133.0(6) 0_555 6_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 174.6(9) 0_555 6_1 5_555 55_5 yes C(6) C(1) Rh(1) C(34) -142.3(9) 0_555 6_1 5_555 55_5 yes C(6) C(1) Rh(1) C(38) 65(1) 0_555 6_1 5_555 55_5 yes C(6) C(1) C(2) C(7) -7(1) 0_555 6_1 5_555 55_5 yes C(6) C(1) C(5) C(10) 4(1) 0_555 6_1 5_555 55_5 yes C(7) C(2) Rh(1) C(34) 106.0(10) 0_555 6_1 5_555 55_5 yes C(7) C(2) Rh(1) C(38) 8.8(10) 0_555 6_1 5_555 55_5 yes C(7) C(2) C(3) C(8) 2(1) 0_555 6_1 5_555 55_5 yes C(8) C(3) Rh(1) C(34) 47.6(9) 0_555 6_1 5_555 55_5 yes C(8) C(3) Rh(1) C(38) -49.0(10) 0_555 6_1 5_555 55_5 yes C(8) C(3) C(4) C(9) 1(1) 0_555 6_1 5_555 55_5 yes C(9) C(4) Rh(1) C(34) -11.6(9) 0_555 6_1 5_555 55_5 yes C(9) C(4) Rh(1) C(38) -106.2(10) 0_555 6_1 5_555 55_5 yes C(9) C(4) C(5) C(10) 0(1) 0_555 6_1 5_555 55_5 yes C(10) C(5) Rh(1) C(34) -72.1(10) 0_555 6_1 5_555 55_5 yes C(10) C(5) Rh(1) C(38) 134.3(9) 0_555 6_1 5_555 55_5 yes C(11) P(1) Rh(1) C(34) -73.0(4) 0_555 6_1 5_555 55_5 yes C(11) P(1) Rh(1) C(38) 21.0(4) 0_555 6_1 5_555 55_5 yes C(11) P(1) C(17) C(18) -58.3(8) 0_555 6_1 5_555 55_5 yes C(11) P(1) C(17) C(22) 126.9(8) 0_555 6_1 5_555 55_5 yes C(11) P(1) C(23) C(24) -53.3(8) 0_555 6_1 5_555 55_5 yes C(11) P(1) C(23) C(28) 126.1(7) 0_555 6_1 5_555 55_5 yes C(11) C(12) C(13) C(14) 1(1) 0_555 6_1 5_555 55_5 yes C(11) C(16) C(15) C(14) -1(2) 0_555 6_1 5_555 55_5 yes C(12) C(11) P(1) C(17) 174.6(7) 0_555 6_1 5_555 55_5 yes C(12) C(11) P(1) C(23) -76.5(8) 0_555 6_1 5_555 55_5 yes C(12) C(11) C(16) C(15) 0(1) 0_555 6_1 5_555 55_5 yes C(12) C(13) C(14) C(15) -3(1) 0_555 6_1 5_555 55_5 yes C(13) C(12) C(11) C(16) 0(1) 0_555 6_1 5_555 55_5 yes C(13) C(14) C(15) C(16) 3(2) 0_555 6_1 5_555 55_5 yes C(16) C(11) P(1) C(17) -7.6(10) 0_555 6_1 5_555 55_5 yes C(16) C(11) P(1) C(23) 101.3(9) 0_555 6_1 5_555 55_5 yes C(17) P(1) Rh(1) C(34) 169.2(4) 0_555 6_1 5_555 55_5 yes C(17) P(1) Rh(1) C(38) -96.8(4) 0_555 6_1 5_555 55_5 yes C(17) P(1) C(23) C(24) 55.5(8) 0_555 6_1 5_555 55_5 yes C(17) P(1) C(23) C(28) -125.1(7) 0_555 6_1 5_555 55_5 yes C(17) C(18) C(19) C(20) 1(1) 0_555 6_1 5_555 55_5 yes C(17) C(22) C(21) C(20) 1(1) 0_555 6_1 5_555 55_5 yes C(18) C(17) P(1) C(23) -165.7(7) 0_555 6_1 5_555 55_5 yes C(18) C(17) C(22) C(21) 1(1) 0_555 6_1 5_555 55_5 yes C(18) C(19) C(20) C(21) 0(1) 0_555 6_1 5_555 55_5 yes C(19) C(18) C(17) C(22) -2(1) 0_555 6_1 5_555 55_5 yes C(19) C(20) C(21) C(22) -2(1) 0_555 6_1 5_555 55_5 yes C(22) C(17) P(1) C(23) 19.5(9) 0_555 6_1 5_555 55_5 yes C(23) P(1) Rh(1) C(34) 48.6(4) 0_555 6_1 5_555 55_5 yes C(23) P(1) Rh(1) C(38) 142.6(4) 0_555 6_1 5_555 55_5 yes C(23) C(24) O(1) C(29) 164.8(10) 0_555 6_1 5_555 55_5 yes C(23) C(24) C(25) C(26) 0(1) 0_555 6_1 5_555 55_5 yes C(23) C(28) O(2) C(30) -76.1(9) 0_555 6_1 5_555 55_5 yes C(23) C(28) C(27) C(26) 1(1) 0_555 6_1 5_555 55_5 yes C(24) C(23) C(28) C(27) -2(1) 0_555 6_1 5_555 55_5 yes C(24) C(25) C(26) C(27) 0(1) 0_555 6_1 5_555 55_5 yes C(25) C(24) O(1) C(29) -15(1) 0_555 6_1 5_555 55_5 yes C(25) C(24) C(23) C(28) 1(1) 0_555 6_1 5_555 55_5 yes C(25) C(26) C(27) C(28) 0(1) 0_555 6_1 5_555 55_5 yes C(27) C(28) O(2) C(30) 105.1(8) 0_555 6_1 5_555 55_5 yes C(28) O(2) C(30) C(31) -83.2(9) 0_555 6_1 5_555 55_5 yes C(28) O(2) C(30) C(34) 104.2(10) 0_555 6_1 5_555 55_5 yes C(30) C(31) O(4) C(32) 178(1) 0_555 6_1 5_555 55_5 yes C(30) C(34) Rh(1) C(38) -156.1(7) 0_555 6_1 5_555 55_5 yes C(31) O(4) C(32) C(33) -175(1) 0_555 6_1 5_555 55_5 yes C(31) C(30) C(34) C(35) 3(1) 0_555 6_1 5_555 55_5 yes C(34) C(35) O(6) C(36) 179.0(10) 0_555 6_1 5_555 55_5 yes C(35) O(6) C(36) C(37) 172(1) 0_555 6_1 5_555 55_5 yes C(35) C(34) Rh(1) C(38) 31.2(8) 0_555 6_1 5_555 55_5 yes C(38) N(1) C(39) C(40) -115(42) 0_555 6_1 5_555 55_5 yes C(38) N(1) C(39) C(44) 63(42) 0_555 6_1 5_555 55_5 yes C(39) C(40) C(41) C(42) 1(1) 0_555 6_1 5_555 55_5 yes C(39) C(44) C(43) C(42) 0(1) 0_555 6_1 5_555 55_5 yes C(40) C(39) C(44) C(43) -1(1) 0_555 6_1 5_555 55_5 yes C(40) C(39) C(44) C(46) 178(1) 0_555 6_1 5_555 55_5 yes C(40) C(41) C(42) C(43) -2(2) 0_555 6_1 5_555 55_5 yes C(41) C(40) C(39) C(44) 0(1) 0_555 6_1 5_555 55_5 yes C(41) C(42) C(43) C(44) 1(2) 0_555 6_1 5_555 55_5 yes C(42) C(41) C(40) C(45) 179(1) 0_555 6_1 5_555 55_5 yes C(42) C(43) C(44) C(46) -179(1) 0_555 6_1 5_555 55_5 yes C(44) C(39) C(40) C(45) -177(1) 0_555 6_1 5_555 55_5 yes C(44) C(39) C(40) C(45) -177(1) 0_555 6_1 5_555 55_5 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(29) 3.18(2) . 1_655 ? F(1) C(41) 3.49(2) . 4_654 ? F(2) C(5) 3.50(2) . 2_655 ? F(2) C(4) 3.51(2) . 2_655 ? F(2) C(8) 3.53(2) . 4_554 ? F(2) C(1) 3.56(2) . 2_655 ? F(3) O(3) 3.33(1) . . ? F(3) C(10) 3.40(2) . 2_655 ? F(3) C(20) 3.45(2) . 2_555 ? F(3) C(5) 3.59(1) . 2_655 ? O(4) C(21) 3.49(1) . 2_555 ? O(5) C(42) 3.46(1) . 3_566 ? O(7) C(27) 3.27(2) . . ? O(7) C(26) 3.55(2) . . ? O(7) C(33) 3.60(2) . 2_645 ? O(8) C(8) 3.36(1) . 4_554 ? O(8) C(37) 3.48(2) . 4_554 ? O(9) C(8) 3.40(2) . 4_554 ? O(9) C(19) 3.45(2) . 2_555 ? O(9) C(20) 3.54(2) . 2_555 ? C(20) C(26) 3.48(1) . 2_545 ? C(29) C(33) 3.58(3) . 2_545 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------