Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_afc5s.xtl_master_file _database_code_CSD 163783 _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Kuge, Katsuaki' 'Ogata, Kenichi' 'Tatsumi, Kazuyuki' 'Yamamoto, Yasuhiro' _publ_contact_author_name 'Prof Yasuhiro Yamamoto' _publ_contact_author_address ; Department of Chemistry, Faculty of Science Toho University Miyama Funabashi Chiba 274-8510 JAPAN ; _publ_contact_author_email 'YAMAMOTO@CHEM.SCI.TOHO-U.AC.JP' _publ_section_title ; One-step synthesis of alkenyl ketone complexes from Cp*RhCl2(PPh3), alkyne and H2O in the presence of KPF6 ; #Compound 3a #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C46 H47 F6 O P2 Rh ' _chemical_formula_moiety '?' _chemical_formula_weight 894.72 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 n 1' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,-y,1/2+z _cell_length_a 11.363(8) _cell_length_b 9.32(1) _cell_length_c 20.289(7) _cell_angle_alpha 90 _cell_angle_beta 103.06(4) _cell_angle_gamma 90 _cell_volume 2093(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.2 _cell_measurement_theta_max 12.5 _cell_measurement_temperature 301.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.300 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.419 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.545 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.744 _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 4145 _diffrn_reflns_av_R_equivalents 0.041 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9992 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.28 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 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 3690 _reflns_number_gt 3285 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0596 _refine_ls_wR_factor_ref 0.1803 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3676 _refine_ls_number_parameters 476 _refine_ls_goodness_of_fit_ref 2.336 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0566 _refine_diff_density_max 0.98 _refine_diff_density_min -1.04 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.17(6) 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 0.0123(1) -0.01999(4) -0.00359(8) 0.02780(10) Uani 1.00 d . . . P(1) P 0.0564(2) -0.1171(2) 0.1056(1) 0.0311(4) Uani 1.00 d . . . P(2) P 0.6102(3) 0.1796(3) 0.2050(2) 0.0758(9) Uani 1.00 d . . . F(1) F 0.474(2) 0.192(2) 0.1882(8) 0.237(6) Uiso 1.00 d . . . F(2) F 0.582(1) 0.059(2) 0.1501(8) 0.198(5) Uiso 1.00 d . . . F(3) F 0.594(2) 0.096(2) 0.2627(8) 0.250(7) Uiso 1.00 d . . . F(4) F 0.602(1) 0.281(1) 0.1420(6) 0.171(4) Uiso 1.00 d . . . F(5) F 0.610(1) 0.328(2) 0.2465(8) 0.219(6) Uiso 1.00 d . . . F(6) F 0.745(1) 0.191(2) 0.2129(7) 0.235(7) Uiso 1.00 d . . . O(1) O 0.2001(5) 0.0017(5) 0.0079(3) 0.042(1) Uani 1.00 d . . . C(1) C -0.1208(7) 0.1595(8) 0.0067(4) 0.040(2) Uani 1.00 d . . . C(2) C -0.0210(7) 0.2153(7) -0.0202(4) 0.041(2) Uani 1.00 d . . . C(3) C -0.0250(7) 0.1406(7) -0.0837(4) 0.038(2) Uani 1.00 d . . . C(4) C -0.1208(7) 0.0445(8) -0.0963(4) 0.043(2) Uani 1.00 d . . . C(5) C -0.1772(7) 0.0489(8) -0.0406(4) 0.042(2) Uani 1.00 d . . . C(6) C -0.1618(9) 0.217(1) 0.0661(4) 0.059(3) Uani 1.00 d . . . C(7) C 0.0622(8) 0.3303(8) 0.0055(4) 0.053(2) Uani 1.00 d . . . C(8) C 0.0608(8) 0.173(1) -0.1276(5) 0.059(3) Uani 1.00 d . . . C(9) C -0.1622(9) -0.0380(10) -0.1586(5) 0.061(3) Uani 1.00 d . . . C(10) C -0.2957(8) -0.021(1) -0.0388(6) 0.065(3) Uani 1.00 d . . . C(11) C 0.0475(7) -0.2042(7) -0.0467(4) 0.042(2) Uani 1.00 d . . . C(12) C -0.0357(7) -0.3172(7) -0.0765(4) 0.041(2) Uani 1.00 d . . . C(13) C -0.0327(9) -0.3867(8) -0.1359(4) 0.056(2) Uani 1.00 d . . . C(14) C -0.117(1) -0.4930(9) -0.1625(5) 0.060(2) Uani 1.00 d . . . C(15) C -0.2047(9) -0.5353(8) -0.1317(5) 0.058(2) Uani 1.00 d . . . C(16) C -0.2107(9) -0.4664(9) -0.0708(5) 0.055(2) Uani 1.00 d . . . C(17) C -0.1295(7) -0.3592(8) -0.0444(4) 0.049(2) Uani 1.00 d . . . C(18) C -0.2904(9) -0.648(1) -0.1623(6) 0.073(3) Uani 1.00 d . . . C(19) C 0.1688(7) -0.2066(9) -0.0541(4) 0.048(2) Uani 1.00 d . . . C(20) C 0.2417(7) -0.0927(9) -0.0254(4) 0.047(2) Uani 1.00 d . . . C(21) C 0.3710(8) -0.071(1) -0.0308(6) 0.073(3) Uani 1.00 d . . . C(22) C 0.3919(7) 0.075(1) -0.0560(5) 0.058(2) Uani 1.00 d . . . C(23) C 0.4243(9) 0.182(1) -0.0117(5) 0.073(3) Uani 1.00 d . . . C(24) C 0.428(1) 0.327(1) -0.0360(7) 0.092(3) Uani 1.00 d . . . C(25) C 0.406(1) 0.356(1) -0.1040(7) 0.090(3) Uani 1.00 d . . . C(26) C 0.3753(9) 0.247(1) -0.1476(5) 0.072(3) Uani 1.00 d . . . C(27) C 0.3679(8) 0.103(1) -0.1263(5) 0.067(2) Uani 1.00 d . . . C(28) C 0.407(2) 0.506(1) -0.131(1) 0.141(6) Uani 1.00 d . . . C(29) C -0.0546(6) -0.2344(8) 0.1318(4) 0.035(2) Uani 1.00 d . . . C(30) C -0.1737(7) -0.1860(9) 0.1185(5) 0.054(2) Uani 1.00 d . . . C(31) C -0.2633(8) -0.269(1) 0.1328(6) 0.065(3) Uani 1.00 d . . . C(32) C -0.2350(9) -0.404(1) 0.1632(6) 0.070(3) Uani 1.00 d . . . C(33) C -0.1217(8) -0.4517(9) 0.1751(5) 0.056(2) Uani 1.00 d . . . C(34) C -0.0285(7) -0.3634(8) 0.1607(5) 0.048(2) Uani 1.00 d . . . C(35) C 0.1976(6) -0.2180(8) 0.1249(4) 0.034(2) Uani 1.00 d . . . C(36) C 0.1989(7) -0.3543(8) 0.0943(4) 0.046(2) Uani 1.00 d . . . C(37) C 0.3063(8) -0.4331(9) 0.1070(5) 0.054(2) Uani 1.00 d . . . C(38) C 0.4085(7) -0.3810(10) 0.1471(5) 0.060(2) Uani 1.00 d . . . C(39) C 0.4074(7) -0.249(1) 0.1777(5) 0.056(2) Uani 1.00 d . . . C(40) C 0.3043(7) -0.1685(8) 0.1653(4) 0.043(2) Uani 1.00 d . . . C(41) C 0.0813(7) 0.0290(8) 0.1683(4) 0.039(2) Uani 1.00 d . . . C(42) C 0.0195(7) 0.0401(9) 0.2185(4) 0.048(2) Uani 1.00 d . . . C(43) C 0.0327(8) 0.158(1) 0.2606(5) 0.059(2) Uani 1.00 d . . . C(44) C 0.1123(9) 0.2671(10) 0.2516(5) 0.061(2) Uani 1.00 d . . . C(45) C 0.1740(8) 0.2549(9) 0.2033(5) 0.056(2) Uani 1.00 d . . . C(46) C 0.1591(7) 0.1380(8) 0.1590(4) 0.043(2) Uani 1.00 d . . . H(1) H -0.1001 0.2136 0.1065 0.0707 Uiso 1.00 calc . . . H(2) H -0.1890 0.3156 0.0592 0.0707 Uiso 1.00 calc . . . H(3) H -0.2307 0.1633 0.0747 0.0707 Uiso 1.00 calc . . . H(4) H 0.1388 0.2956 0.0127 0.0640 Uiso 1.00 calc . . . H(5) H 0.0469 0.4069 -0.0257 0.0640 Uiso 1.00 calc . . . H(6) H 0.0447 0.3643 0.0479 0.0640 Uiso 1.00 calc . . . H(7) H 0.0947 0.0873 -0.1373 0.0651 Uiso 1.00 calc . . . H(8) H 0.0101 0.2113 -0.1698 0.0651 Uiso 1.00 calc . . . H(9) H 0.1139 0.2407 -0.1071 0.0651 Uiso 1.00 calc . . . H(10) H -0.2345 -0.0924 -0.1542 0.0798 Uiso 1.00 calc . . . H(11) H -0.1883 0.0276 -0.1950 0.0798 Uiso 1.00 calc . . . H(12) H -0.1033 -0.0976 -0.1645 0.0798 Uiso 1.00 calc . . . H(13) H -0.3165 -0.0019 0.0055 0.0786 Uiso 1.00 calc . . . H(14) H -0.3606 0.0205 -0.0719 0.0786 Uiso 1.00 calc . . . H(15) H -0.2938 -0.1197 -0.0442 0.0786 Uiso 1.00 calc . . . H(16) H 0.0234 -0.3622 -0.1586 0.0656 Uiso 1.00 calc . . . H(17) H -0.1162 -0.5367 -0.2031 0.0731 Uiso 1.00 calc . . . H(18) H -0.2762 -0.4922 -0.0462 0.0660 Uiso 1.00 calc . . . H(19) H -0.1392 -0.3115 -0.0019 0.0560 Uiso 1.00 calc . . . H(20) H -0.3506 -0.6626 -0.1309 0.0949 Uiso 1.00 calc . . . H(21) H -0.3413 -0.6171 -0.2031 0.0949 Uiso 1.00 calc . . . H(22) H -0.2556 -0.7342 -0.1645 0.0949 Uiso 1.00 calc . . . H(23) H 0.1915 -0.2803 -0.0794 0.0563 Uiso 1.00 calc . . . H(24) H 0.4178 -0.0901 0.0133 0.0906 Uiso 1.00 calc . . . H(25) H 0.3835 -0.1437 -0.0609 0.0906 Uiso 1.00 calc . . . H(26) H 0.4433 0.1652 0.0375 0.0903 Uiso 1.00 calc . . . H(27) H 0.4483 0.4015 -0.0050 0.1114 Uiso 1.00 calc . . . H(28) H 0.3539 0.2618 -0.1935 0.0966 Uiso 1.00 calc . . . H(29) H 0.3460 0.0321 -0.1566 0.0846 Uiso 1.00 calc . . . H(30) H 0.4247 0.5674 -0.0921 0.1802 Uiso 1.00 calc . . . H(31) H 0.4598 0.5123 -0.1572 0.1802 Uiso 1.00 calc . . . H(32) H 0.3248 0.5307 -0.1557 0.1802 Uiso 1.00 calc . . . H(33) H -0.1962 -0.0944 0.0998 0.0624 Uiso 1.00 calc . . . H(34) H -0.3500 -0.2301 0.1262 0.0800 Uiso 1.00 calc . . . H(35) H -0.3009 -0.4615 0.1772 0.0828 Uiso 1.00 calc . . . H(36) H -0.1056 -0.5449 0.1956 0.0684 Uiso 1.00 calc . . . H(37) H 0.0480 -0.3994 0.1702 0.0597 Uiso 1.00 calc . . . H(38) H 0.1238 -0.3872 0.0650 0.0607 Uiso 1.00 calc . . . H(39) H 0.3033 -0.5254 0.0870 0.0651 Uiso 1.00 calc . . . H(40) H 0.4765 -0.4361 0.1569 0.0709 Uiso 1.00 calc . . . H(41) H 0.4778 -0.2168 0.2056 0.0679 Uiso 1.00 calc . . . H(42) H 0.3000 -0.0765 0.1876 0.0539 Uiso 1.00 calc . . . H(43) H -0.0406 -0.0327 0.2254 0.0576 Uiso 1.00 calc . . . H(44) H -0.0147 0.1681 0.2969 0.0712 Uiso 1.00 calc . . . H(45) H 0.1186 0.3481 0.2814 0.0763 Uiso 1.00 calc . . . H(46) H 0.2264 0.3292 0.1992 0.0667 Uiso 1.00 calc . . . H(47) H 0.2000 0.1332 0.1252 0.0553 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) 0.0257(2) 0.0339(2) 0.0017(3) 0.0075(1) -0.0004(4) P(1) 0.0273(8) 0.0290(9) 0.0377(9) -0.0006(7) 0.0090(7) 0.0007(7) P(2) 0.076(2) 0.085(2) 0.080(2) -0.009(1) 0.045(1) 0.004(2) O(1) 0.030(2) 0.038(3) 0.057(3) -0.001(2) 0.010(2) 0.004(2) C(1) 0.051(4) 0.038(3) 0.035(3) 0.027(2) 0.019(3) 0.007(2) C(2) 0.066(4) 0.027(2) 0.036(3) 0.009(3) 0.025(3) 0.010(2) C(3) 0.048(4) 0.030(3) 0.034(3) 0.010(3) 0.008(3) 0.003(2) C(4) 0.033(3) 0.045(4) 0.042(3) 0.013(2) -0.009(2) -0.003(3) C(5) 0.029(2) 0.038(4) 0.057(4) 0.011(2) 0.006(3) 0.004(3) C(6) 0.083(6) 0.073(6) 0.031(4) 0.029(5) 0.033(4) 0.001(4) C(7) 0.076(6) 0.035(4) 0.046(5) -0.002(3) 0.011(4) 0.004(3) C(8) 0.057(5) 0.067(5) 0.064(5) 0.014(4) 0.039(4) 0.026(4) C(9) 0.068(6) 0.059(5) 0.043(4) 0.019(4) -0.016(4) -0.009(4) C(10) 0.027(3) 0.068(6) 0.096(7) 0.002(3) 0.008(4) 0.018(5) C(11) 0.042(3) 0.026(3) 0.056(5) 0.010(2) 0.011(3) -0.004(3) C(12) 0.053(4) 0.021(3) 0.050(4) 0.009(2) 0.011(3) 0.004(3) C(13) 0.092(6) 0.028(4) 0.053(4) 0.016(3) 0.027(4) 0.002(3) C(14) 0.086(6) 0.045(4) 0.042(4) 0.018(3) -0.003(4) -0.012(4) C(15) 0.074(5) 0.026(4) 0.062(5) 0.014(3) -0.012(4) 0.001(3) C(16) 0.057(5) 0.041(4) 0.061(5) 0.001(3) 0.004(4) 0.001(3) C(17) 0.049(4) 0.036(4) 0.063(5) 0.008(3) 0.019(3) 0.000(3) C(18) 0.065(6) 0.052(5) 0.082(7) -0.004(4) -0.027(5) -0.005(5) C(19) 0.052(3) 0.054(4) 0.052(4) 0.010(3) 0.039(3) 0.003(3) C(20) 0.043(3) 0.047(4) 0.060(5) 0.019(3) 0.028(3) 0.014(3) C(21) 0.041(4) 0.074(5) 0.113(8) 0.017(4) 0.037(5) 0.019(6) C(22) 0.026(4) 0.077(4) 0.074(4) 0.004(4) 0.019(4) 0.005(4) C(23) 0.050(5) 0.102(6) 0.070(6) -0.025(5) 0.024(5) -0.016(4) C(24) 0.088(7) 0.093(6) 0.107(6) -0.021(6) 0.046(6) -0.027(6) C(25) 0.101(7) 0.079(5) 0.113(6) -0.010(6) 0.071(6) -0.004(4) C(26) 0.074(6) 0.090(5) 0.066(6) 0.013(5) 0.045(4) 0.020(4) C(27) 0.046(5) 0.081(5) 0.074(4) 0.001(5) 0.018(5) -0.001(5) C(28) 0.17(1) 0.076(7) 0.22(2) -0.001(8) 0.12(1) 0.030(8) C(29) 0.033(3) 0.038(3) 0.039(4) -0.010(2) 0.017(3) -0.002(3) C(30) 0.038(3) 0.056(5) 0.069(6) 0.006(3) 0.014(4) 0.009(4) C(31) 0.042(4) 0.065(5) 0.094(7) -0.005(4) 0.026(4) 0.010(5) C(32) 0.054(4) 0.059(5) 0.104(8) -0.016(4) 0.034(5) 0.007(5) C(33) 0.057(4) 0.036(4) 0.078(6) -0.015(3) 0.024(4) 0.009(4) C(34) 0.045(4) 0.039(3) 0.067(5) 0.003(3) 0.027(4) 0.013(3) C(35) 0.031(2) 0.040(3) 0.033(4) 0.008(2) 0.008(3) 0.007(3) C(36) 0.036(4) 0.041(4) 0.058(5) 0.001(3) 0.005(4) -0.008(3) C(37) 0.044(3) 0.039(4) 0.081(6) 0.010(3) 0.022(3) 0.004(4) C(38) 0.033(4) 0.065(5) 0.084(6) 0.018(3) 0.019(3) 0.011(4) C(39) 0.029(4) 0.073(5) 0.060(5) -0.002(3) -0.003(4) 0.003(4) C(40) 0.042(3) 0.043(4) 0.042(4) -0.004(3) 0.007(3) -0.008(3) C(41) 0.039(4) 0.032(3) 0.039(3) 0.007(3) -0.003(3) -0.003(2) C(42) 0.041(4) 0.056(4) 0.049(4) -0.005(4) 0.011(3) -0.001(3) C(43) 0.044(4) 0.077(5) 0.055(5) 0.011(3) 0.010(4) -0.032(4) C(44) 0.070(6) 0.049(4) 0.052(5) 0.015(3) -0.015(4) -0.015(4) C(45) 0.064(6) 0.031(4) 0.064(5) 0.000(4) -0.005(4) -0.003(3) C(46) 0.046(4) 0.042(4) 0.040(4) -0.005(3) 0.004(3) 0.002(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) 2.339(3) . . yes Rh O(1) 2.102(8) . . yes Rh C(1) 2.30(1) . . yes Rh C(2) 2.24(1) . . yes Rh C(3) 2.18(1) . . yes Rh C(4) 2.21(1) . . yes Rh C(5) 2.21(1) . . yes Rh C(11) 2.01(1) . . yes P(1) C(29) 1.84(1) . . yes P(1) C(35) 1.82(1) . . yes P(1) C(41) 1.84(1) . . yes P(2) F(1) 1.51(3) . . yes P(2) F(2) 1.56(2) . . yes P(2) F(3) 1.45(3) . . yes P(2) F(4) 1.58(2) . . yes P(2) F(5) 1.62(2) . . yes P(2) F(6) 1.51(2) . . yes O(1) C(20) 1.26(1) . . yes C(1) C(2) 1.46(2) . . yes C(1) C(5) 1.45(2) . . yes C(1) C(6) 1.49(2) . . yes C(2) C(3) 1.46(2) . . yes C(2) C(7) 1.45(2) . . yes C(3) C(4) 1.39(2) . . yes C(3) C(8) 1.49(2) . . yes C(4) C(5) 1.42(2) . . yes C(4) C(9) 1.46(2) . . yes C(5) C(10) 1.51(2) . . yes C(11) C(12) 1.45(2) . . yes C(11) C(19) 1.42(2) . . yes C(12) C(13) 1.38(2) . . yes C(12) C(17) 1.42(2) . . yes C(13) C(14) 1.40(2) . . yes C(14) C(15) 1.35(2) . . yes C(15) C(16) 1.41(2) . . yes C(15) C(18) 1.47(2) . . yes C(16) C(17) 1.38(2) . . yes C(19) C(20) 1.39(2) . . yes C(20) C(21) 1.51(2) . . yes C(21) C(22) 1.50(2) . . yes C(22) C(23) 1.34(2) . . yes C(22) C(27) 1.42(2) . . yes C(23) C(24) 1.44(3) . . yes C(24) C(25) 1.37(3) . . yes C(25) C(26) 1.34(2) . . yes C(25) C(28) 1.51(3) . . yes C(26) C(27) 1.41(2) . . yes C(29) C(30) 1.39(2) . . yes C(29) C(34) 1.34(2) . . yes C(30) C(31) 1.36(2) . . yes C(31) C(32) 1.41(2) . . yes C(32) C(33) 1.33(2) . . yes C(33) C(34) 1.42(2) . . yes C(35) C(36) 1.42(2) . . yes C(35) C(40) 1.38(2) . . yes C(36) C(37) 1.40(2) . . yes C(37) C(38) 1.35(2) . . yes C(38) C(39) 1.38(2) . . yes C(39) C(40) 1.37(2) . . yes C(41) C(42) 1.37(2) . . yes C(41) C(46) 1.39(2) . . yes C(42) C(43) 1.38(2) . . yes C(43) C(44) 1.40(2) . . yes C(44) C(45) 1.33(2) . . yes C(45) C(46) 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 P(1) Rh O(1) 86.4(2) . . 0_555 yes P(1) Rh C(1) 101.6(3) . . 0_555 yes P(1) Rh C(2) 121.0(3) . . 0_555 yes P(1) Rh C(3) 159.3(3) . . 0_555 yes P(1) Rh C(4) 150.3(4) . . 0_555 yes P(1) Rh C(5) 114.7(4) . . 0_555 yes P(1) Rh C(11) 93.5(4) . . 0_555 yes O(1) Rh C(1) 126.4(4) . . 0_555 yes O(1) Rh C(2) 93.2(4) . . 0_555 yes O(1) Rh C(3) 92.2(4) . . 0_555 yes O(1) Rh C(4) 123.3(4) . . 0_555 yes O(1) Rh C(5) 153.7(4) . . 0_555 yes O(1) Rh C(11) 80.4(4) . . 0_555 yes C(1) Rh C(2) 37.6(4) . . 0_555 yes C(1) Rh C(3) 63.0(4) . . 0_555 yes C(1) Rh C(4) 62.7(4) . . 0_555 yes C(1) Rh C(5) 37.6(4) . . 0_555 yes C(1) Rh C(11) 149.6(5) . . 0_555 yes C(2) Rh C(3) 38.4(4) . . 0_555 yes C(2) Rh C(4) 63.0(4) . . 0_555 yes C(2) Rh C(5) 62.9(5) . . 0_555 yes C(2) Rh C(11) 144.7(5) . . 0_555 yes C(3) Rh C(4) 36.8(4) . . 0_555 yes C(3) Rh C(5) 62.4(5) . . 0_555 yes C(3) Rh C(11) 106.7(5) . . 0_555 yes C(4) Rh C(5) 37.4(5) . . 0_555 yes C(4) Rh C(11) 91.6(5) . . 0_555 yes C(5) Rh C(11) 112.0(5) . . 0_555 yes Rh P(1) C(29) 119.4(4) . . 0_555 yes Rh P(1) C(35) 113.1(4) . . 0_555 yes Rh P(1) C(41) 109.6(4) . . 0_555 yes C(29) P(1) C(35) 105.0(5) . . 0_555 yes C(29) P(1) C(41) 104.4(5) . . 0_555 yes C(35) P(1) C(41) 104.0(5) . . 0_555 yes F(1) P(2) F(2) 81(1) . . 0_555 yes F(1) P(2) F(3) 85(1) . . 0_555 yes F(1) P(2) F(4) 84(1) . . 0_555 yes F(1) P(2) F(5) 85(1) . . 0_555 yes F(1) P(2) F(6) 169(1) . . 0_555 yes F(2) P(2) F(3) 98(1) . . 0_555 yes F(2) P(2) F(4) 83(1) . . 0_555 yes F(2) P(2) F(5) 163(1) . . 0_555 yes F(2) P(2) F(6) 99(1) . . 0_555 yes F(3) P(2) F(4) 169(1) . . 0_555 yes F(3) P(2) F(5) 91(1) . . 0_555 yes F(3) P(2) F(6) 105(1) . . 0_555 yes F(4) P(2) F(5) 84(1) . . 0_555 yes F(4) P(2) F(6) 85(1) . . 0_555 yes F(5) P(2) F(6) 90(1) . . 0_555 yes Rh O(1) C(20) 111.6(8) . . 0_555 yes Rh C(1) C(2) 69.1(6) . . 0_555 yes Rh C(1) C(5) 68.0(6) . . 0_555 yes Rh C(1) C(6) 131.9(8) . . 0_555 yes C(2) C(1) C(5) 105.6(10) . . 0_555 yes C(2) C(1) C(6) 125(1) . . 0_555 yes C(5) C(1) C(6) 128(1) . . 0_555 yes Rh C(2) C(1) 73.4(6) . . 0_555 yes Rh C(2) C(3) 68.6(6) . . 0_555 yes Rh C(2) C(7) 126.6(8) . . 0_555 yes C(1) C(2) C(3) 106.8(10) . . 0_555 yes C(1) C(2) C(7) 128(1) . . 0_555 yes C(3) C(2) C(7) 124(1) . . 0_555 yes Rh C(3) C(2) 73.0(6) . . 0_555 yes Rh C(3) C(4) 72.9(7) . . 0_555 yes Rh C(3) C(8) 122.7(8) . . 0_555 yes C(2) C(3) C(4) 109(1) . . 0_555 yes C(2) C(3) C(8) 122(1) . . 0_555 yes C(4) C(3) C(8) 127(1) . . 0_555 yes Rh C(4) C(3) 70.2(6) . . 0_555 yes Rh C(4) C(5) 71.1(7) . . 0_555 yes Rh C(4) C(9) 128.0(8) . . 0_555 yes C(3) C(4) C(5) 108(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 Rh C(5) C(1) 74.4(6) . . 0_555 yes Rh C(5) C(4) 71.5(6) . . 0_555 yes Rh C(5) C(10) 132.4(9) . . 0_555 yes C(1) C(5) C(4) 109(1) . . 0_555 yes C(1) C(5) C(10) 123(1) . . 0_555 yes C(4) C(5) C(10) 125(1) . . 0_555 yes Rh C(11) C(12) 128.8(8) . . 0_555 yes Rh C(11) C(19) 110.7(8) . . 0_555 yes C(12) C(11) C(19) 120(1) . . 0_555 yes C(11) C(12) C(13) 124(1) . . 0_555 yes C(11) C(12) C(17) 119(1) . . 0_555 yes C(13) C(12) C(17) 116(1) . . 0_555 yes C(12) C(13) C(14) 121(1) . . 0_555 yes C(13) C(14) C(15) 122(1) . . 0_555 yes C(14) C(15) C(16) 117(1) . . 0_555 yes C(14) C(15) C(18) 120(1) . . 0_555 yes C(16) C(15) C(18) 122(1) . . 0_555 yes C(15) C(16) C(17) 120(1) . . 0_555 yes C(12) C(17) C(16) 121(1) . . 0_555 yes C(11) C(19) C(20) 116(1) . . 0_555 yes O(1) C(20) C(19) 119(1) . . 0_555 yes O(1) C(20) C(21) 115(1) . . 0_555 yes C(19) C(20) C(21) 124(1) . . 0_555 yes C(20) C(21) C(22) 112(1) . . 0_555 yes C(21) C(22) C(23) 119(1) . . 0_555 yes C(21) C(22) C(27) 120(1) . . 0_555 yes C(23) C(22) C(27) 120(1) . . 0_555 yes C(22) C(23) C(24) 119(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) C(28) 122(2) . . 0_555 yes C(26) C(25) C(28) 119(2) . . 0_555 yes C(25) C(26) C(27) 122(1) . . 0_555 yes C(22) C(27) C(26) 118(1) . . 0_555 yes P(1) C(29) C(30) 116.8(9) . . 0_555 yes P(1) C(29) C(34) 124.1(9) . . 0_555 yes C(30) C(29) C(34) 118(1) . . 0_555 yes C(29) C(30) C(31) 120(1) . . 0_555 yes C(30) C(31) C(32) 119(1) . . 0_555 yes C(31) C(32) C(33) 119(1) . . 0_555 yes C(32) C(33) C(34) 120(1) . . 0_555 yes C(29) C(34) C(33) 120(1) . . 0_555 yes P(1) C(35) C(36) 117.7(8) . . 0_555 yes P(1) C(35) C(40) 124.5(9) . . 0_555 yes C(36) C(35) C(40) 117.7(10) . . 0_555 yes C(35) C(36) C(37) 119(1) . . 0_555 yes C(36) C(37) C(38) 121(1) . . 0_555 yes C(37) C(38) C(39) 119(1) . . 0_555 yes C(38) C(39) C(40) 120(1) . . 0_555 yes C(35) C(40) C(39) 121(1) . . 0_555 yes P(1) C(41) C(42) 123.2(9) . . 0_555 yes P(1) C(41) C(46) 116.8(9) . . 0_555 yes C(42) C(41) C(46) 119(1) . . 0_555 yes C(41) C(42) C(43) 121(1) . . 0_555 yes C(42) C(43) C(44) 118(1) . . 0_555 yes C(43) C(44) C(45) 119(1) . . 0_555 yes C(44) C(45) C(46) 122(1) . . 0_555 yes C(41) C(46) C(45) 118(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(29) C(30) -47(1) 0_555 18_1 5_555 55_5 yes Rh P(1) C(29) C(34) 130.0(10) 0_555 18_1 5_555 55_5 yes Rh P(1) C(35) C(36) -73.7(10) 0_555 18_1 5_555 55_5 yes Rh P(1) C(35) C(40) 103.9(10) 0_555 18_1 5_555 55_5 yes Rh P(1) C(41) C(42) 125.5(10) 0_555 18_1 5_555 55_5 yes Rh P(1) C(41) C(46) -48.6(10) 0_555 18_1 5_555 55_5 yes Rh O(1) C(20) C(19) -10(1) 0_555 18_1 5_555 55_5 yes Rh O(1) C(20) C(21) 169.6(9) 0_555 18_1 5_555 55_5 yes Rh C(1) C(2) C(3) 60.8(7) 0_555 18_1 5_555 55_5 yes Rh C(1) C(2) C(7) -124(1) 0_555 18_1 5_555 55_5 yes Rh C(1) C(5) C(4) -63.3(8) 0_555 18_1 5_555 55_5 yes Rh C(1) C(5) C(10) 130(1) 0_555 18_1 5_555 55_5 yes Rh C(2) C(1) C(5) -58.4(7) 0_555 18_1 5_555 55_5 yes Rh C(2) C(1) C(6) 127(1) 0_555 18_1 5_555 55_5 yes Rh C(2) C(3) C(4) 64.1(8) 0_555 18_1 5_555 55_5 yes Rh C(2) C(3) C(8) -118(1) 0_555 18_1 5_555 55_5 yes Rh C(3) C(2) C(1) -64.0(7) 0_555 18_1 5_555 55_5 yes Rh C(3) C(2) C(7) 120(1) 0_555 18_1 5_555 55_5 yes Rh C(3) C(4) C(5) 61.4(8) 0_555 18_1 5_555 55_5 yes Rh C(3) C(4) C(9) -123(1) 0_555 18_1 5_555 55_5 yes Rh C(4) C(3) C(2) -64.2(7) 0_555 18_1 5_555 55_5 yes Rh C(4) C(3) C(8) 118(1) 0_555 18_1 5_555 55_5 yes Rh C(4) C(5) C(1) 65.2(8) 0_555 18_1 5_555 55_5 yes Rh C(4) C(5) C(10) -129(1) 0_555 18_1 5_555 55_5 yes Rh C(5) C(1) C(2) 59.1(7) 0_555 18_1 5_555 55_5 yes Rh C(5) C(1) C(6) -126(1) 0_555 18_1 5_555 55_5 yes Rh C(5) C(4) C(3) -60.8(8) 0_555 18_1 5_555 55_5 yes Rh C(5) C(4) C(9) 123(1) 0_555 18_1 5_555 55_5 yes Rh C(11) C(12) C(13) 137(1) 0_555 18_1 5_555 55_5 yes Rh C(11) C(12) C(17) -40(1) 0_555 18_1 5_555 55_5 yes Rh C(11) C(19) C(20) 6(1) 0_555 18_1 5_555 55_5 yes P(1) Rh O(1) C(20) 104.5(8) 0_555 18_1 5_555 55_5 yes P(1) Rh C(1) C(2) 126.5(6) 0_555 18_1 5_555 55_5 yes P(1) Rh C(1) C(5) -115.7(7) 0_555 18_1 5_555 55_5 yes P(1) Rh C(1) C(6) 6(1) 0_555 18_1 5_555 55_5 yes P(1) Rh C(2) C(1) -66.6(7) 0_555 18_1 5_555 55_5 yes P(1) Rh C(2) C(3) 177.2(6) 0_555 18_1 5_555 55_5 yes P(1) Rh C(2) C(7) 59(1) 0_555 18_1 5_555 55_5 yes P(1) Rh C(3) C(2) -6(1) 0_555 18_1 5_555 55_5 yes P(1) Rh C(3) C(4) -124.3(9) 0_555 18_1 5_555 55_5 yes P(1) Rh C(3) C(8) 111(1) 0_555 18_1 5_555 55_5 yes P(1) Rh C(4) C(3) 144.0(6) 0_555 18_1 5_555 55_5 yes P(1) Rh C(4) C(5) 25(1) 0_555 18_1 5_555 55_5 yes P(1) Rh C(4) C(9) -95(1) 0_555 18_1 5_555 55_5 yes P(1) Rh C(5) C(1) 76.4(7) 0_555 18_1 5_555 55_5 yes P(1) Rh C(5) C(4) -166.2(6) 0_555 18_1 5_555 55_5 yes P(1) Rh C(5) C(10) -45(1) 0_555 18_1 5_555 55_5 yes P(1) Rh C(11) C(12) 94(1) 0_555 18_1 5_555 55_5 yes P(1) Rh C(11) C(19) -94.2(9) 0_555 18_1 5_555 55_5 yes P(1) C(29) C(30) C(31) 176(1) 0_555 18_1 5_555 55_5 yes P(1) C(29) C(34) C(33) -175(1) 0_555 18_1 5_555 55_5 yes P(1) C(35) C(36) C(37) 178(1) 0_555 18_1 5_555 55_5 yes P(1) C(35) C(40) C(39) -179(1) 0_555 18_1 5_555 55_5 yes P(1) C(41) C(42) C(43) -174.0(10) 0_555 18_1 5_555 55_5 yes P(1) C(41) C(46) C(45) 176.1(9) 0_555 18_1 5_555 55_5 yes O(1) Rh P(1) C(29) -157.2(5) 0_555 18_1 5_555 55_5 yes O(1) Rh P(1) C(35) -32.9(4) 0_555 18_1 5_555 55_5 yes O(1) Rh P(1) C(41) 82.7(5) 0_555 18_1 5_555 55_5 yes O(1) Rh C(1) C(2) 32.4(8) 0_555 18_1 5_555 55_5 yes O(1) Rh C(1) C(5) 150.2(7) 0_555 18_1 5_555 55_5 yes O(1) Rh C(1) C(6) -87(1) 0_555 18_1 5_555 55_5 yes O(1) Rh C(2) C(1) -154.4(6) 0_555 18_1 5_555 55_5 yes O(1) Rh C(2) C(3) 89.5(7) 0_555 18_1 5_555 55_5 yes O(1) Rh C(2) C(7) -27(1) 0_555 18_1 5_555 55_5 yes O(1) Rh C(3) C(2) -92.4(7) 0_555 18_1 5_555 55_5 yes O(1) Rh C(3) C(4) 150.0(7) 0_555 18_1 5_555 55_5 yes O(1) Rh C(3) C(8) 25(1) 0_555 18_1 5_555 55_5 yes O(1) Rh C(4) C(3) -36.7(8) 0_555 18_1 5_555 55_5 yes O(1) Rh C(4) C(5) -154.9(7) 0_555 18_1 5_555 55_5 yes O(1) Rh C(4) C(9) 83(1) 0_555 18_1 5_555 55_5 yes O(1) Rh C(5) C(1) -64(1) 0_555 18_1 5_555 55_5 yes O(1) Rh C(5) C(4) 53(1) 0_555 18_1 5_555 55_5 yes O(1) Rh C(5) C(10) 173(1) 0_555 18_1 5_555 55_5 yes O(1) Rh C(11) C(12) 179(1) 0_555 18_1 5_555 55_5 yes O(1) Rh C(11) C(19) -8.4(9) 0_555 18_1 5_555 55_5 yes O(1) C(20) C(19) C(11) 3(1) 0_555 18_1 5_555 55_5 yes O(1) C(20) C(21) C(22) -52(1) 0_555 18_1 5_555 55_5 yes C(1) Rh P(1) C(29) 76.4(5) 0_555 18_1 5_555 55_5 yes C(1) Rh P(1) C(35) -159.3(5) 0_555 18_1 5_555 55_5 yes C(1) Rh P(1) C(41) -43.7(5) 0_555 18_1 5_555 55_5 yes C(1) Rh O(1) C(20) -153.7(8) 0_555 18_1 5_555 55_5 yes C(1) Rh C(2) C(3) -116.1(9) 0_555 18_1 5_555 55_5 yes C(1) Rh C(2) C(7) 126(1) 0_555 18_1 5_555 55_5 yes C(1) Rh C(3) C(2) 37.9(7) 0_555 18_1 5_555 55_5 yes C(1) Rh C(3) C(4) -79.7(8) 0_555 18_1 5_555 55_5 yes C(1) Rh C(3) C(8) 156(1) 0_555 18_1 5_555 55_5 yes C(1) Rh C(4) C(3) 80.6(7) 0_555 18_1 5_555 55_5 yes C(1) Rh C(4) C(5) -37.6(7) 0_555 18_1 5_555 55_5 yes C(1) Rh C(4) C(9) -158(1) 0_555 18_1 5_555 55_5 yes C(1) Rh C(5) C(4) 117(1) 0_555 18_1 5_555 55_5 yes C(1) Rh C(5) C(10) -121(1) 0_555 18_1 5_555 55_5 yes C(1) Rh C(11) C(12) -25(1) 0_555 18_1 5_555 55_5 yes C(1) Rh C(11) C(19) 145.8(9) 0_555 18_1 5_555 55_5 yes C(1) C(2) Rh C(3) 116.1(9) 0_555 18_1 5_555 55_5 yes C(1) C(2) Rh C(4) 79.5(7) 0_555 18_1 5_555 55_5 yes C(1) C(2) Rh C(5) 37.3(7) 0_555 18_1 5_555 55_5 yes C(1) C(2) Rh C(11) 127.7(8) 0_555 18_1 5_555 55_5 yes C(1) C(2) C(3) C(4) 0(1) 0_555 18_1 5_555 55_5 yes C(1) C(2) C(3) C(8) 177(1) 0_555 18_1 5_555 55_5 yes C(1) C(5) Rh C(2) -37.3(6) 0_555 18_1 5_555 55_5 yes C(1) C(5) Rh C(3) -80.8(7) 0_555 18_1 5_555 55_5 yes C(1) C(5) Rh C(4) -117(1) 0_555 18_1 5_555 55_5 yes C(1) C(5) Rh C(11) -178.7(7) 0_555 18_1 5_555 55_5 yes C(1) C(5) C(4) C(3) 4(1) 0_555 18_1 5_555 55_5 yes C(1) C(5) C(4) C(9) -171(1) 0_555 18_1 5_555 55_5 yes C(2) Rh P(1) C(29) 111.2(6) 0_555 18_1 5_555 55_5 yes C(2) Rh P(1) C(35) -124.5(5) 0_555 18_1 5_555 55_5 yes C(2) Rh P(1) C(41) -8.9(6) 0_555 18_1 5_555 55_5 yes C(2) Rh O(1) C(20) -134.6(8) 0_555 18_1 5_555 55_5 yes C(2) Rh C(1) C(5) 117.8(10) 0_555 18_1 5_555 55_5 yes C(2) Rh C(1) C(6) -120(1) 0_555 18_1 5_555 55_5 yes C(2) Rh C(3) C(4) -117.6(10) 0_555 18_1 5_555 55_5 yes C(2) Rh C(3) C(8) 118(1) 0_555 18_1 5_555 55_5 yes C(2) Rh C(4) C(3) 38.2(7) 0_555 18_1 5_555 55_5 yes C(2) Rh C(4) C(5) -80.0(8) 0_555 18_1 5_555 55_5 yes C(2) Rh C(4) C(9) 158(1) 0_555 18_1 5_555 55_5 yes C(2) Rh C(5) C(4) 80.1(7) 0_555 18_1 5_555 55_5 yes C(2) Rh C(5) C(10) -158(1) 0_555 18_1 5_555 55_5 yes C(2) Rh C(11) C(12) -98(1) 0_555 18_1 5_555 55_5 yes C(2) Rh C(11) C(19) 73(1) 0_555 18_1 5_555 55_5 yes C(2) C(1) Rh C(3) -38.8(6) 0_555 18_1 5_555 55_5 yes C(2) C(1) Rh C(4) -80.4(7) 0_555 18_1 5_555 55_5 yes C(2) C(1) Rh C(5) -117.8(10) 0_555 18_1 5_555 55_5 yes C(2) C(1) Rh C(11) -115(1) 0_555 18_1 5_555 55_5 yes C(2) C(1) C(5) C(4) -4(1) 0_555 18_1 5_555 55_5 yes C(2) C(1) C(5) C(10) -169(1) 0_555 18_1 5_555 55_5 yes C(2) C(3) Rh C(4) 117.6(10) 0_555 18_1 5_555 55_5 yes C(2) C(3) Rh C(5) 80.4(7) 0_555 18_1 5_555 55_5 yes C(2) C(3) Rh C(11) -173.0(7) 0_555 18_1 5_555 55_5 yes C(2) C(3) C(4) C(5) -2(1) 0_555 18_1 5_555 55_5 yes C(2) C(3) C(4) C(9) 172(1) 0_555 18_1 5_555 55_5 yes C(3) Rh P(1) C(29) 116(1) 0_555 18_1 5_555 55_5 yes C(3) Rh P(1) C(35) -119(1) 0_555 18_1 5_555 55_5 yes C(3) Rh P(1) C(41) -4(1) 0_555 18_1 5_555 55_5 yes C(3) Rh O(1) C(20) -96.1(8) 0_555 18_1 5_555 55_5 yes C(3) Rh C(1) C(5) 79.0(8) 0_555 18_1 5_555 55_5 yes C(3) Rh C(1) C(6) -158(1) 0_555 18_1 5_555 55_5 yes C(3) Rh C(2) C(7) -117(1) 0_555 18_1 5_555 55_5 yes C(3) Rh C(4) C(5) -118(1) 0_555 18_1 5_555 55_5 yes C(3) Rh C(4) C(9) 120(1) 0_555 18_1 5_555 55_5 yes C(3) Rh C(5) C(4) 36.6(7) 0_555 18_1 5_555 55_5 yes C(3) Rh C(5) C(10) 157(1) 0_555 18_1 5_555 55_5 yes C(3) Rh C(11) C(12) -90(1) 0_555 18_1 5_555 55_5 yes C(3) Rh C(11) C(19) 81.0(9) 0_555 18_1 5_555 55_5 yes C(3) C(2) Rh C(4) -36.6(7) 0_555 18_1 5_555 55_5 yes C(3) C(2) Rh C(5) -78.8(7) 0_555 18_1 5_555 55_5 yes C(3) C(2) Rh C(11) 11(1) 0_555 18_1 5_555 55_5 yes C(3) C(2) C(1) C(5) 2(1) 0_555 18_1 5_555 55_5 yes C(3) C(2) C(1) C(6) -171(1) 0_555 18_1 5_555 55_5 yes C(3) C(4) Rh C(5) 118(1) 0_555 18_1 5_555 55_5 yes C(3) C(4) Rh C(11) -116.3(7) 0_555 18_1 5_555 55_5 yes C(3) C(4) C(5) C(10) 169(1) 0_555 18_1 5_555 55_5 yes C(4) Rh P(1) C(29) 22.2(8) 0_555 18_1 5_555 55_5 yes C(4) Rh P(1) C(35) 146.5(7) 0_555 18_1 5_555 55_5 yes C(4) Rh P(1) C(41) -97.9(7) 0_555 18_1 5_555 55_5 yes C(4) Rh O(1) C(20) -75.1(9) 0_555 18_1 5_555 55_5 yes C(4) Rh C(1) C(5) 37.4(7) 0_555 18_1 5_555 55_5 yes C(4) Rh C(1) C(6) 159(1) 0_555 18_1 5_555 55_5 yes C(4) Rh C(2) C(7) -153(1) 0_555 18_1 5_555 55_5 yes C(4) Rh C(3) C(8) -124(1) 0_555 18_1 5_555 55_5 yes C(4) Rh C(5) C(10) 120(1) 0_555 18_1 5_555 55_5 yes C(4) Rh C(11) C(12) -56(1) 0_555 18_1 5_555 55_5 yes C(4) Rh C(11) C(19) 115.1(9) 0_555 18_1 5_555 55_5 yes C(4) C(3) Rh C(5) -37.2(7) 0_555 18_1 5_555 55_5 yes C(4) C(3) Rh C(11) 69.3(8) 0_555 18_1 5_555 55_5 yes C(4) C(3) C(2) C(7) -175(1) 0_555 18_1 5_555 55_5 yes C(4) C(5) Rh C(11) -61.3(8) 0_555 18_1 5_555 55_5 yes C(4) C(5) C(1) C(6) 169(1) 0_555 18_1 5_555 55_5 yes C(5) Rh P(1) C(29) 39.1(6) 0_555 18_1 5_555 55_5 yes C(5) Rh P(1) C(35) 163.4(5) 0_555 18_1 5_555 55_5 yes C(5) Rh P(1) C(41) -81.0(5) 0_555 18_1 5_555 55_5 yes C(5) Rh O(1) C(20) -110(1) 0_555 18_1 5_555 55_5 yes C(5) Rh C(1) C(6) 122(1) 0_555 18_1 5_555 55_5 yes C(5) Rh C(2) C(7) 163(1) 0_555 18_1 5_555 55_5 yes C(5) Rh C(3) C(8) -161(1) 0_555 18_1 5_555 55_5 yes C(5) Rh C(4) C(9) -121(1) 0_555 18_1 5_555 55_5 yes C(5) Rh C(11) C(12) -24(1) 0_555 18_1 5_555 55_5 yes C(5) Rh C(11) C(19) 147.4(9) 0_555 18_1 5_555 55_5 yes C(5) C(1) Rh C(11) 2(1) 0_555 18_1 5_555 55_5 yes C(5) C(1) C(2) C(7) 177(1) 0_555 18_1 5_555 55_5 yes C(5) C(4) Rh C(11) 125.6(8) 0_555 18_1 5_555 55_5 yes C(5) C(4) C(3) C(8) 179(1) 0_555 18_1 5_555 55_5 yes C(6) C(1) Rh C(11) 124(1) 0_555 18_1 5_555 55_5 yes C(6) C(1) C(2) C(7) 3(1) 0_555 18_1 5_555 55_5 yes C(6) C(1) C(5) C(10) 4(1) 0_555 18_1 5_555 55_5 yes C(7) C(2) Rh C(11) -105(1) 0_555 18_1 5_555 55_5 yes C(7) C(2) C(3) C(8) 2(1) 0_555 18_1 5_555 55_5 yes C(8) C(3) Rh C(11) -54(1) 0_555 18_1 5_555 55_5 yes C(8) C(3) C(4) C(9) -4(1) 0_555 18_1 5_555 55_5 yes C(9) C(4) Rh C(11) 4(1) 0_555 18_1 5_555 55_5 yes C(9) C(4) C(5) C(10) -5(1) 0_555 18_1 5_555 55_5 yes C(10) C(5) Rh C(11) 59(1) 0_555 18_1 5_555 55_5 yes C(11) Rh P(1) C(29) -77.1(5) 0_555 18_1 5_555 55_5 yes C(11) Rh P(1) C(35) 47.3(5) 0_555 18_1 5_555 55_5 yes C(11) Rh P(1) C(41) 162.8(5) 0_555 18_1 5_555 55_5 yes C(11) Rh O(1) C(20) 10.4(8) 0_555 18_1 5_555 55_5 yes C(11) C(12) C(13) C(14) -178(1) 0_555 18_1 5_555 55_5 yes C(11) C(12) C(17) C(16) -179(1) 0_555 18_1 5_555 55_5 yes C(11) C(19) C(20) C(21) -176(1) 0_555 18_1 5_555 55_5 yes C(12) C(11) C(19) C(20) 178(1) 0_555 18_1 5_555 55_5 yes C(12) C(13) C(14) C(15) 0(2) 0_555 18_1 5_555 55_5 yes C(12) C(17) C(16) C(15) -1(1) 0_555 18_1 5_555 55_5 yes C(13) C(12) C(11) C(19) -33(1) 0_555 18_1 5_555 55_5 yes C(13) C(12) C(17) C(16) 1(1) 0_555 18_1 5_555 55_5 yes C(13) C(14) C(15) C(16) 0(1) 0_555 18_1 5_555 55_5 yes C(13) C(14) C(15) C(18) -179(1) 0_555 18_1 5_555 55_5 yes C(14) C(13) C(12) C(17) 0(1) 0_555 18_1 5_555 55_5 yes C(14) C(15) C(16) C(17) 0(1) 0_555 18_1 5_555 55_5 yes C(17) C(12) C(11) C(19) 148(1) 0_555 18_1 5_555 55_5 yes C(17) C(16) C(15) C(18) -178(1) 0_555 18_1 5_555 55_5 yes C(19) C(20) C(21) C(22) 127(1) 0_555 18_1 5_555 55_5 yes C(20) C(21) C(22) C(23) 89(1) 0_555 18_1 5_555 55_5 yes C(20) C(21) C(22) C(27) -85(1) 0_555 18_1 5_555 55_5 yes C(21) C(22) C(23) C(24) -171(1) 0_555 18_1 5_555 55_5 yes C(21) C(22) C(27) C(26) 172(1) 0_555 18_1 5_555 55_5 yes C(22) C(23) C(24) C(25) -3(2) 0_555 18_1 5_555 55_5 yes C(22) C(27) C(26) C(25) 0(2) 0_555 18_1 5_555 55_5 yes C(23) C(22) C(27) C(26) -2(2) 0_555 18_1 5_555 55_5 yes C(23) C(24) C(25) C(26) 2(2) 0_555 18_1 5_555 55_5 yes C(23) C(24) C(25) C(28) 179(1) 0_555 18_1 5_555 55_5 yes C(24) C(23) C(22) C(27) 3(2) 0_555 18_1 5_555 55_5 yes C(24) C(25) C(26) C(27) -1(2) 0_555 18_1 5_555 55_5 yes C(27) C(26) C(25) C(28) -177(1) 0_555 18_1 5_555 55_5 yes C(29) P(1) C(35) C(36) 58(1) 0_555 18_1 5_555 55_5 yes C(29) P(1) C(35) C(40) -124(1) 0_555 18_1 5_555 55_5 yes C(29) P(1) C(41) C(42) -3(1) 0_555 18_1 5_555 55_5 yes C(29) P(1) C(41) C(46) -177.6(9) 0_555 18_1 5_555 55_5 yes C(29) C(30) C(31) C(32) 1(2) 0_555 18_1 5_555 55_5 yes C(29) C(34) C(33) C(32) -3(2) 0_555 18_1 5_555 55_5 yes C(30) C(29) P(1) C(35) -176.0(10) 0_555 18_1 5_555 55_5 yes C(30) C(29) P(1) C(41) 74(1) 0_555 18_1 5_555 55_5 yes C(30) C(29) C(34) C(33) 2(1) 0_555 18_1 5_555 55_5 yes C(30) C(31) C(32) C(33) -2(2) 0_555 18_1 5_555 55_5 yes C(31) C(30) C(29) C(34) -1(2) 0_555 18_1 5_555 55_5 yes C(31) C(32) C(33) C(34) 3(2) 0_555 18_1 5_555 55_5 yes C(34) C(29) P(1) C(35) 1(1) 0_555 18_1 5_555 55_5 yes C(34) C(29) P(1) C(41) -107(1) 0_555 18_1 5_555 55_5 yes C(35) P(1) C(41) C(42) -113(1) 0_555 18_1 5_555 55_5 yes C(35) P(1) C(41) C(46) 72.6(10) 0_555 18_1 5_555 55_5 yes C(35) C(36) C(37) C(38) 0(2) 0_555 18_1 5_555 55_5 yes C(35) C(40) C(39) C(38) 3(2) 0_555 18_1 5_555 55_5 yes C(36) C(35) P(1) C(41) 167.5(9) 0_555 18_1 5_555 55_5 yes C(36) C(35) C(40) C(39) -2(1) 0_555 18_1 5_555 55_5 yes C(36) C(37) C(38) C(39) 1(2) 0_555 18_1 5_555 55_5 yes C(37) C(36) C(35) C(40) 0(1) 0_555 18_1 5_555 55_5 yes C(37) C(38) C(39) C(40) -2(2) 0_555 18_1 5_555 55_5 yes C(40) C(35) P(1) C(41) -14(1) 0_555 18_1 5_555 55_5 yes C(41) C(42) C(43) C(44) 0(1) 0_555 18_1 5_555 55_5 yes C(41) C(46) C(45) C(44) -2(1) 0_555 18_1 5_555 55_5 yes C(42) C(41) C(46) C(45) 1(1) 0_555 18_1 5_555 55_5 yes C(42) C(43) C(44) C(45) 0(2) 0_555 18_1 5_555 55_5 yes C(43) C(42) C(41) C(46) 0(1) 0_555 18_1 5_555 55_5 yes C(43) C(44) C(45) C(46) 2(2) 0_555 18_1 5_555 55_5 yes C(43) C(44) C(45) C(46) 2(2) 0_555 18_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(46) 3.53(3) . . ? F(1) C(45) 3.55(3) . . ? F(2) C(23) 3.56(3) . . ? F(2) C(31) 3.58(3) . 1_655 ? F(3) C(8) 3.43(3) . 2_555 ? F(4) C(6) 3.43(2) . 1_655 ? F(4) C(23) 3.44(2) . . ? F(4) C(32) 3.44(2) . 1_665 ? F(5) C(13) 3.22(3) . 2_555 ? F(6) C(43) 3.21(3) . 1_655 ? F(6) C(6) 3.39(3) . 1_655 ? F(6) C(42) 3.40(3) . 1_655 ? C(2) C(15) 3.57(2) . 1_565 ? C(4) C(18) 3.54(2) . 1_565 ? C(9) C(44) 3.51(2) . 2_454 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------