Supplementary Material (ESI) for Chemical Communications This journal is (C) The Royal Society of Chemistry 2001 data__2134[IrP2Py-imidazole-iPr _database_code_CSD 171283 #============================================================================== _audit_creation_date '2001-08-22' _audit_creation_method 'by teXsan for Windows v1.06' _audit_update_record ; ? ; #============================================================================== # SUBMISSION DETAILS _publ_requested_journal ' Chemical Communications' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name 'Prof R Crabtree' _publ_contact_author_address ; Yale University-Chemistry 225 prospect Street P.O. Box 6666 New Haven CT 06511-8118 USA ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' (203)-432-3954 ' _publ_contact_author_fax ' (203)-432-6144 ' _publ_contact_author_email 'ROBERT.CRABTREE@YALE.EDU' #============================================================================== _journal_coden_Cambridge 182 _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== loop_ _publ_author_name _publ_author_footnote _publ_author_address 'S.Gruendemann ' ; footnote ; ; Dept. Chemistry, Yale U. P.O. Box 208107, New Haven CT 06520-8107 ; ' Anes Kovacevic' ; footnote ; ; Dept. Chemistry, Yale U. P.O. Box 208107, New Haven CT 06520-8107 ; ' Martin Albrecht' ; footnote ; ; Dept. Chemistry, Yale U. P.O. Box 208107, New Haven CT 06520-8107 ; ' Jack Faller' ; footnote ; ; Dept. Chemistry, Yale U. P.O. Box 208107, New Haven CT 06520-8107 ; ' Robert H. Crabtree' ; footnote ; ; Dept. Chemistry, Yale U. P.O. Box 208107, New Haven CT 06520-8107 ; # TITLE AND AUTHOR LIST _publ_section_title ; Abnormal binding in a carbene complex formed from an imidazolium salt and a metal hydride complex. ; _publ_section_title_footnote ; Chemical Communications 2001 # B107781J ; #============================================================================== # TEXT _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1997-1999). teXsan for Windows. Single Crystal Structure Analysis Software. Version 1.06. MSC, 9009 New Trails Drive, The Woodlands, TX 77381, USA. Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A. (1994). J. Appl. Cryst., 26, 343. ; #============================================================================== _computing_data_collection 'Nonius Collect' _computing_cell_refinement 'Denzo-SMN' _computing_data_reduction 'Denzo-SMN' _computing_structure_solution ; SIR92 (Altomare, et. al. 1994) ; _computing_structure_refinement 'teXsan for Windows v. 1.06 (MSC 1999)' _computing_publication_material 'teXsan for Windows v. 1.06 (MSC 1999)' #------------------------------------------------------------------------------ _cell_length_a 9.4493(2) _cell_length_b 20.6687(6) _cell_length_c 22.0865(6) _cell_angle_alpha 90 _cell_angle_beta 90.160(2) _cell_angle_gamma 90 _cell_volume 4313.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 183.2 _cell_measurement_reflns_used 38573 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 26.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? 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' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'needle' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _exptl_crystal_density_diffrn 1.550 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1006.89 _chemical_formula_analytical ? _chemical_formula_sum 'C48 H47 B F4 Ir N3 P2 ' _chemical_formula_moiety 'C48 H47 Ir N3 P2, B F4 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 2016.00 _exptl_absorpt_coefficient_mu 3.233 _exptl_absorpt_correction_type 'multiscan' _exptl_absorpt_correction_T_min 0.712 _exptl_absorpt_correction_T_max 0.795 _exptl_special_details ; multi-scan from symmetry-related measurements (Blessing 1995) SORTAV R.H Blessing, Acta Cryst., A51, 33-37 (1995), J. Appl. Cryst., 30, 421-426 (1997). ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 183.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD' _diffrn_measurement_device 'Nonius Kappa CCD' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method \w _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 _diffrn_standard_refln_index_h ? _diffrn_standard_refln_index_k ? _diffrn_standard_refln_index_l ? _diffrn_reflns_number 31863 _reflns_number_total 8770 _reflns_number_gt 4789 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.06460 _diffrn_reflns_av_sigmaI/netI 0.126 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 26.04 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 192 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 188 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; B 0 4 0.000 0.001 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; F 0 16 0.014 0.010 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Ir 0 4 -2.066 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 12 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; P 0 8 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Ir(1) 0.00075(3) 0.133533(13) 0.237228(11) 0.03033(7) 1.000 . Uani d ? P(1) -0.0375(2) 0.17134(9) 0.33313(8) 0.0336(5) 1.000 . Uani d ? P(2) -0.0253(2) 0.08580(9) 0.14375(7) 0.0300(5) 1.000 . Uani d ? F(1) 0.4590(5) 0.3883(3) 0.1926(2) 0.092(2) 1.000 . Uani d ? F(2) 0.5676(11) 0.3025(4) 0.1656(4) 0.199(5) 1.000 . Uani d ? F(3) 0.4739(8) 0.3632(5) 0.0976(3) 0.190(4) 1.000 . Uani d ? F(4) 0.6599(8) 0.3890(6) 0.1436(4) 0.223(5) 1.000 . Uani d ? N(1) 0.1658(6) 0.2564(3) 0.2038(2) 0.037(2) 1.000 . Uani d ? N(2) 0.0404(6) 0.3215(3) 0.1500(3) 0.042(2) 1.000 . Uani d ? N(3) 0.2306(6) 0.1193(3) 0.2407(2) 0.035(2) 1.000 . Uani d ? C(1) 0.3282(7) 0.1668(4) 0.2374(3) 0.036(2) 1.000 . Uani d ? C(2) 0.4709(7) 0.1555(4) 0.2331(3) 0.047(3) 1.000 . Uani d ? C(3) 0.5189(8) 0.0919(5) 0.2345(4) 0.058(3) 1.000 . Uani d ? C(4) 0.4236(8) 0.0425(4) 0.2397(4) 0.055(3) 1.000 . Uani d ? C(5) 0.2829(8) 0.0581(4) 0.2418(3) 0.045(2) 1.000 . Uani d ? C(6) 0.2804(7) 0.2358(4) 0.2439(3) 0.039(2) 1.000 . Uani d ? C(7) 0.0337(7) 0.2256(3) 0.1996(3) 0.033(2) 1.000 . Uani d ? C(8) -0.0429(7) 0.2684(4) 0.1646(3) 0.040(2) 1.000 . Uani d ? C(9) 0.1675(8) 0.3129(4) 0.1745(3) 0.041(2) 1.000 . Uani d ? C(10) -0.0033(8) 0.3761(4) 0.1124(3) 0.048(3) 1.000 . Uani d ? C(11) -0.0184(11) 0.4357(4) 0.1509(4) 0.078(4) 1.000 . Uani d ? C(12) 0.0950(10) 0.3849(4) 0.0602(4) 0.075(3) 1.000 . Uani d ? C(13) -0.1275(8) 0.2489(4) 0.3317(3) 0.037(2) 1.000 . Uani d ? C(14) -0.0588(8) 0.3062(4) 0.3164(3) 0.043(2) 1.000 . Uani d ? C(15) -0.1303(10) 0.3632(4) 0.3073(3) 0.059(3) 1.000 . Uani d ? C(16) -0.2749(11) 0.3638(5) 0.3111(4) 0.070(3) 1.000 . Uani d ? C(17) -0.3470(9) 0.3087(5) 0.3255(4) 0.065(3) 1.000 . Uani d ? C(18) -0.2744(8) 0.2511(4) 0.3362(3) 0.051(3) 1.000 . Uani d ? C(19) 0.1168(7) 0.1813(3) 0.3830(3) 0.034(2) 1.000 . Uani d ? C(20) 0.1478(8) 0.2358(4) 0.4169(3) 0.047(3) 1.000 . Uani d ? C(21) 0.2706(9) 0.2378(5) 0.4528(4) 0.067(3) 1.000 . Uani d ? C(22) 0.3596(9) 0.1856(5) 0.4552(4) 0.069(3) 1.000 . Uani d ? C(23) 0.3299(9) 0.1309(5) 0.4220(4) 0.062(3) 1.000 . Uani d ? C(24) 0.2088(8) 0.1283(4) 0.3861(3) 0.048(2) 1.000 . Uani d ? C(25) -0.1514(7) 0.1234(4) 0.3821(3) 0.041(2) 1.000 . Uani d ? C(26) -0.1703(8) 0.1407(5) 0.4425(3) 0.062(3) 1.000 . Uani d ? C(27) -0.2596(9) 0.1075(6) 0.4799(4) 0.074(3) 1.000 . Uani d ? C(28) -0.3320(9) 0.0543(5) 0.4577(4) 0.070(3) 1.000 . Uani d ? C(29) -0.3190(8) 0.0363(4) 0.3983(4) 0.063(3) 1.000 . Uani d ? C(30) -0.2294(8) 0.0712(4) 0.3605(3) 0.051(3) 1.000 . Uani d ? C(31) -0.1198(7) 0.1323(3) 0.0856(3) 0.032(2) 1.000 . Uani d ? C(32) -0.0808(7) 0.1315(4) 0.0247(3) 0.042(2) 1.000 . Uani d ? C(33) -0.1615(9) 0.1641(4) -0.0181(3) 0.051(3) 1.000 . Uani d ? C(34) -0.2780(9) 0.1989(4) -0.0010(4) 0.053(3) 1.000 . Uani d ? C(35) -0.3185(7) 0.2012(4) 0.0594(3) 0.043(2) 1.000 . Uani d ? C(36) -0.2401(7) 0.1670(4) 0.1015(3) 0.038(2) 1.000 . Uani d ? C(37) -0.1279(6) 0.0104(3) 0.1399(3) 0.029(2) 1.000 . Uani d ? C(38) -0.1810(7) -0.0191(4) 0.1905(3) 0.039(2) 1.000 . Uani d ? C(39) -0.2638(8) -0.0746(4) 0.1862(3) 0.048(3) 1.000 . Uani d ? C(40) -0.2903(8) -0.1015(4) 0.1306(4) 0.049(3) 1.000 . Uani d ? C(41) -0.2358(8) -0.0732(4) 0.0796(3) 0.047(3) 1.000 . Uani d ? C(42) -0.1570(8) -0.0176(3) 0.0838(3) 0.043(2) 1.000 . Uani d ? C(43) 0.1429(7) 0.0671(3) 0.1075(3) 0.033(2) 1.000 . Uani d ? C(44) 0.2360(8) 0.1179(3) 0.0974(3) 0.041(2) 1.000 . Uani d ? C(45) 0.3726(8) 0.1072(4) 0.0770(3) 0.052(3) 1.000 . Uani d ? C(46) 0.4192(8) 0.0445(5) 0.0677(3) 0.055(3) 1.000 . Uani d ? C(47) 0.3280(9) -0.0067(4) 0.0761(3) 0.055(3) 1.000 . Uani d ? C(48) 0.1908(7) 0.0046(4) 0.0961(3) 0.043(2) 1.000 . Uani d ? B(1) 0.5380(12) 0.3644(7) 0.1487(5) 0.072(4) 1.000 . Uani d ? H(1) -0.0236 0.0656 0.2650 0.036 1.000 . Uiso c ? H(2) -0.1617 0.1436 0.2349 0.036 1.000 . Uiso c ? H(3) 0.5358 0.1905 0.2293 0.056 1.000 . Uiso c ? H(4) 0.6174 0.0829 0.2315 0.069 1.000 . Uiso c ? H(5) 0.4544 -0.0012 0.2421 0.066 1.000 . Uiso c ? H(6) 0.2167 0.0233 0.2440 0.053 1.000 . Uiso c ? H(7) 0.3595 0.2630 0.2366 0.047 1.000 . Uiso c ? H(8) 0.2491 0.2417 0.2845 0.047 1.000 . Uiso c ? H(9) -0.1351 0.2766 0.1811 0.047 1.000 . Uiso c ? H(10) 0.2457 0.3414 0.1715 0.049 1.000 . Uiso c ? H(11) -0.0943 0.3661 0.0962 0.058 1.000 . Uiso c ? H(12) -0.0139 0.4241 0.1923 0.094 1.000 . Uiso c ? H(13) 0.0560 0.4651 0.1417 0.094 1.000 . Uiso c ? H(14) -0.1069 0.4558 0.1425 0.094 1.000 . Uiso c ? H(15) 0.1885 0.3923 0.0751 0.089 1.000 . Uiso c ? H(16) 0.0949 0.3469 0.0358 0.089 1.000 . Uiso c ? H(17) 0.0659 0.4208 0.0366 0.089 1.000 . Uiso c ? H(18) 0.0412 0.3057 0.3122 0.052 1.000 . Uiso c ? H(19) -0.0799 0.4020 0.2985 0.070 1.000 . Uiso c ? H(20) -0.3252 0.4027 0.3035 0.084 1.000 . Uiso c ? H(21) -0.4473 0.3095 0.3281 0.077 1.000 . Uiso c ? H(22) -0.3249 0.2129 0.3467 0.061 1.000 . Uiso c ? H(23) 0.0859 0.2721 0.4159 0.057 1.000 . Uiso c ? H(24) 0.2917 0.2755 0.4758 0.079 1.000 . Uiso c ? H(25) 0.4418 0.1875 0.4801 0.082 1.000 . Uiso c ? H(26) 0.3926 0.0952 0.4237 0.074 1.000 . Uiso c ? H(27) 0.1891 0.0903 0.3636 0.058 1.000 . Uiso c ? H(28) -0.1185 0.1765 0.4583 0.074 1.000 . Uiso c ? H(29) -0.2723 0.1208 0.5208 0.088 1.000 . Uiso c ? H(30) -0.3915 0.0300 0.4841 0.084 1.000 . Uiso c ? H(31) -0.3699 0.0002 0.3831 0.076 1.000 . Uiso c ? H(32) -0.2220 0.0594 0.3192 0.061 1.000 . Uiso c ? H(33) 0.0012 0.1084 0.0126 0.050 1.000 . Uiso c ? H(34) -0.1359 0.1622 -0.0595 0.061 1.000 . Uiso c ? H(35) -0.3313 0.2219 -0.0303 0.063 1.000 . Uiso c ? H(36) -0.3984 0.2257 0.0713 0.052 1.000 . Uiso c ? H(37) -0.2691 0.1674 0.1425 0.045 1.000 . Uiso c ? H(38) -0.1606 -0.0010 0.2291 0.047 1.000 . Uiso c ? H(39) -0.3018 -0.0937 0.2219 0.058 1.000 . Uiso c ? H(40) -0.3460 -0.1396 0.1273 0.059 1.000 . Uiso c ? H(41) -0.2523 -0.0922 0.0410 0.056 1.000 . Uiso c ? H(42) -0.1218 0.0022 0.0480 0.051 1.000 . Uiso c ? H(43) 0.2052 0.1611 0.1047 0.049 1.000 . Uiso c ? H(44) 0.4338 0.1429 0.0694 0.062 1.000 . Uiso c ? H(45) 0.5140 0.0368 0.0552 0.066 1.000 . Uiso c ? H(46) 0.3588 -0.0496 0.0681 0.065 1.000 . Uiso c ? H(47) 0.1287 -0.0310 0.1022 0.051 1.000 . Uiso c ? 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) 0.0297(2) 0.0324(2) 0.0289(2) -0.0001(2) 0.00151(10) -0.0045(2) P(1) 0.0339(11) 0.0385(12) 0.0283(10) 0.0045(9) 0.0012(8) -0.0035(9) P(2) 0.0314(10) 0.0308(11) 0.0278(9) -0.0026(8) 0.0054(7) -0.0031(8) F(1) 0.075(4) 0.110(5) 0.089(4) -0.016(3) 0.037(3) -0.037(3) F(2) 0.304(13) 0.126(8) 0.169(8) 0.067(8) 0.077(8) -0.005(6) F(3) 0.124(6) 0.37(1) 0.073(4) 0.081(7) -0.032(4) -0.055(6) F(4) 0.074(6) 0.41(2) 0.189(8) -0.064(7) 0.052(5) 0.010(9) N(1) 0.038(4) 0.036(4) 0.036(3) 0.001(3) 0.002(3) -0.004(3) N(2) 0.043(4) 0.037(4) 0.046(4) -0.002(3) 0.004(3) 0.002(3) N(3) 0.030(3) 0.041(4) 0.034(3) -0.000(3) -0.003(3) -0.009(3) C(1) 0.026(4) 0.050(5) 0.033(4) 0.000(4) -0.002(3) -0.009(4) C(2) 0.036(5) 0.058(6) 0.046(5) -0.002(4) -0.005(4) -0.008(4) C(3) 0.035(5) 0.072(6) 0.065(5) -0.000(5) -0.007(4) -0.017(5) C(4) 0.042(5) 0.058(6) 0.066(6) 0.015(5) -0.007(4) -0.009(5) C(5) 0.046(5) 0.051(5) 0.036(4) 0.006(4) -0.007(4) -0.009(4) C(6) 0.028(4) 0.051(5) 0.040(4) -0.009(4) -0.001(3) -0.005(4) C(7) 0.029(4) 0.037(4) 0.034(4) -0.004(3) -0.001(3) -0.009(3) C(8) 0.044(5) 0.036(5) 0.038(4) -0.004(4) 0.008(3) -0.013(4) C(9) 0.041(5) 0.035(5) 0.045(5) -0.005(4) 0.004(4) -0.003(4) C(10) 0.052(5) 0.043(6) 0.050(5) -0.007(4) -0.001(4) 0.008(4) C(11) 0.115(8) 0.048(6) 0.071(6) 0.011(6) -0.001(6) 0.010(5) C(12) 0.089(7) 0.080(8) 0.055(6) -0.002(5) -0.000(5) 0.013(5) C(13) 0.046(5) 0.040(5) 0.025(4) 0.006(4) -0.004(3) -0.009(3) C(14) 0.055(5) 0.043(5) 0.031(4) 0.010(4) 0.005(4) -0.005(4) C(15) 0.096(7) 0.035(5) 0.045(5) 0.010(6) 0.002(4) -0.003(4) C(16) 0.090(8) 0.049(6) 0.070(6) 0.028(6) -0.028(5) -0.012(5) C(17) 0.050(6) 0.068(7) 0.076(6) 0.029(5) -0.018(5) -0.031(5) C(18) 0.052(5) 0.054(6) 0.046(5) 0.007(4) -0.013(4) -0.018(4) C(19) 0.036(4) 0.038(5) 0.029(4) -0.003(3) 0.003(3) 0.002(4) C(20) 0.048(5) 0.048(5) 0.046(5) 0.003(4) -0.007(4) 0.002(4) C(21) 0.064(6) 0.074(7) 0.061(6) -0.015(5) -0.023(5) 0.004(5) C(22) 0.044(6) 0.097(8) 0.065(6) -0.008(6) -0.018(5) 0.015(6) C(23) 0.051(5) 0.084(7) 0.051(5) 0.022(5) -0.009(4) 0.010(5) C(24) 0.049(5) 0.050(5) 0.045(5) 0.009(4) -0.005(4) -0.001(4) C(25) 0.032(4) 0.052(6) 0.039(5) 0.003(4) 0.000(3) 0.002(4) C(26) 0.053(5) 0.101(7) 0.032(5) -0.020(5) 0.001(4) -0.002(5) C(27) 0.048(6) 0.133(10) 0.041(5) -0.011(6) -0.001(4) 0.021(6) C(28) 0.045(6) 0.097(8) 0.067(6) -0.003(5) 0.009(5) 0.040(6) C(29) 0.045(5) 0.058(6) 0.088(7) -0.004(4) 0.018(5) 0.008(5) C(30) 0.047(5) 0.049(5) 0.056(5) 0.003(4) 0.011(4) 0.001(4) C(31) 0.036(4) 0.030(4) 0.030(4) -0.010(4) 0.001(3) -0.005(4) C(32) 0.047(4) 0.045(5) 0.034(4) -0.001(4) 0.003(3) 0.003(4) C(33) 0.064(6) 0.057(5) 0.032(4) -0.003(5) 0.009(4) 0.007(4) C(34) 0.064(6) 0.050(6) 0.046(5) -0.002(4) -0.008(4) 0.019(4) C(35) 0.035(5) 0.040(5) 0.055(5) -0.003(4) -0.001(4) -0.003(4) C(36) 0.037(4) 0.042(5) 0.034(4) -0.010(4) -0.005(3) 0.002(4) C(37) 0.029(4) 0.030(4) 0.028(4) 0.004(3) 0.005(3) -0.006(3) C(38) 0.043(5) 0.044(5) 0.030(4) 0.000(4) 0.005(3) -0.005(4) C(39) 0.054(5) 0.045(5) 0.045(5) -0.008(4) 0.012(4) 0.007(4) C(40) 0.037(5) 0.045(5) 0.065(6) -0.018(4) 0.009(4) -0.010(5) C(41) 0.059(5) 0.042(5) 0.041(5) -0.013(4) 0.005(4) -0.005(4) C(42) 0.054(5) 0.032(5) 0.043(5) -0.013(4) 0.006(4) 0.003(4) C(43) 0.039(4) 0.039(5) 0.019(4) -0.004(4) 0.001(3) -0.004(3) C(44) 0.043(5) 0.045(5) 0.036(4) -0.010(4) 0.005(3) -0.011(3) C(45) 0.045(5) 0.072(6) 0.040(5) -0.018(4) 0.012(4) -0.009(4) C(46) 0.034(5) 0.085(7) 0.045(5) 0.003(5) 0.009(4) -0.015(5) C(47) 0.055(6) 0.059(6) 0.049(5) 0.019(5) 0.008(4) -0.009(4) C(48) 0.038(5) 0.049(5) 0.041(4) -0.000(4) 0.005(3) -0.001(4) B(1) 0.054(7) 0.092(9) 0.072(8) 0.002(7) 0.007(6) -0.010(8) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4789 _refine_ls_number_parameters 532 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0773 _refine_ls_R_factor_gt 0.0330 _refine_ls_wR_factor_all 0.0500 _refine_ls_wR_factor_ref 0.0350 _refine_ls_goodness_of_fit_all 0.905 _refine_ls_goodness_of_fit_ref 0.880 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.55 _refine_diff_density_max 1.58 #============================================================================== # MOLECULAR GEOMETRY _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) 2.287(2) . . ? Ir(1) P(2) 2.301(2) . . ? Ir(1) N(3) 2.193(5) . . ? Ir(1) C(7) 2.100(6) . . ? Ir(1) H(1) 1.55 . . no Ir(1) H(2) 1.55 . . no P(1) C(13) 1.814(7) . . ? P(1) C(19) 1.836(6) . . ? P(1) C(25) 1.821(7) . . ? P(2) C(31) 1.834(6) . . ? P(2) C(37) 1.837(6) . . ? P(2) C(43) 1.824(6) . . ? F(1) B(1) 1.322(11) . . ? F(2) B(1) 1.362(13) . . ? F(3) B(1) 1.280(11) . . ? F(4) B(1) 1.264(12) . . ? N(1) C(6) 1.461(7) . . ? N(1) C(7) 1.404(7) . . ? N(1) C(9) 1.335(8) . . ? N(2) C(8) 1.390(8) . . ? N(2) C(9) 1.327(8) . . ? N(2) C(10) 1.459(8) . . ? N(3) C(1) 1.349(8) . . ? N(3) C(5) 1.357(8) . . ? C(1) C(2) 1.372(8) . . ? C(1) C(6) 1.504(9) . . ? C(2) C(3) 1.391(11) . . ? C(2) H(3) 0.95 . . no C(3) C(4) 1.367(10) . . ? C(3) H(4) 0.95 . . no C(4) C(5) 1.369(9) . . ? C(4) H(5) 0.95 . . no C(5) H(6) 0.95 . . no C(6) H(7) 0.95 . . no C(6) H(8) 0.95 . . no C(7) C(8) 1.380(8) . . ? C(8) H(9) 0.96 . . no C(9) H(10) 0.95 . . no C(10) C(11) 1.504(10) . . ? C(10) C(12) 1.494(11) . . ? C(10) H(11) 0.95 . . no C(11) H(12) 0.95 . . no C(11) H(13) 0.95 . . no C(11) H(14) 0.95 . . no C(12) H(15) 0.95 . . no C(12) H(16) 0.95 . . no C(12) H(17) 0.95 . . no C(13) C(14) 1.393(9) . . ? C(13) C(18) 1.392(9) . . ? C(14) C(15) 1.373(9) . . ? C(14) H(18) 0.95 . . no C(15) C(16) 1.370(11) . . ? C(15) H(19) 0.95 . . no C(16) C(17) 1.366(11) . . ? C(16) H(20) 0.95 . . no C(17) C(18) 1.394(10) . . ? C(17) H(21) 0.95 . . no C(18) H(22) 0.95 . . no C(19) C(20) 1.384(9) . . ? C(19) C(24) 1.401(9) . . ? C(20) C(21) 1.405(9) . . ? C(20) H(23) 0.95 . . no C(21) C(22) 1.368(11) . . ? C(21) H(24) 0.95 . . no C(22) C(23) 1.376(11) . . ? C(22) H(25) 0.95 . . no C(23) C(24) 1.392(10) . . ? C(23) H(26) 0.95 . . no C(24) H(27) 0.95 . . no C(25) C(26) 1.395(9) . . ? C(25) C(30) 1.389(9) . . ? C(26) C(27) 1.366(10) . . ? C(26) H(28) 0.95 . . no C(27) C(28) 1.383(11) . . ? C(27) H(29) 0.95 . . no C(28) C(29) 1.369(11) . . ? C(28) H(30) 0.95 . . no C(29) C(30) 1.393(10) . . ? C(29) H(31) 0.95 . . no C(30) H(32) 0.95 . . no C(31) C(32) 1.396(8) . . ? C(31) C(36) 1.390(9) . . ? C(32) C(33) 1.388(9) . . ? C(32) H(33) 0.95 . . no C(33) C(34) 1.368(10) . . ? C(33) H(34) 0.95 . . no C(34) C(35) 1.390(9) . . ? C(34) H(35) 0.95 . . no C(35) C(36) 1.381(9) . . ? C(35) H(36) 0.95 . . no C(36) H(37) 0.95 . . no C(37) C(38) 1.369(8) . . ? C(37) C(42) 1.394(8) . . ? C(38) C(39) 1.391(9) . . ? C(38) H(38) 0.95 . . no C(39) C(40) 1.372(9) . . ? C(39) H(39) 0.95 . . no C(40) C(41) 1.370(9) . . ? C(40) H(40) 0.95 . . no C(41) C(42) 1.373(9) . . ? C(41) H(41) 0.95 . . no C(42) H(42) 0.95 . . no C(43) C(44) 1.388(8) . . ? C(43) C(48) 1.391(9) . . ? C(44) C(45) 1.386(9) . . ? C(44) H(43) 0.95 . . no C(45) C(46) 1.385(10) . . ? C(45) H(44) 0.95 . . no C(46) C(47) 1.377(10) . . ? C(46) H(45) 0.95 . . no C(47) C(48) 1.391(9) . . ? C(47) H(46) 0.95 . . no C(48) H(47) 0.95 . . 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) P(2) 163.86(6) . . . ? P(1) Ir(1) N(3) 99.95(13) . . . ? P(1) Ir(1) C(7) 94.6(2) . . . ? P(1) Ir(1) H(1) 85.4 . . . no P(1) Ir(1) H(2) 80.0 . . . no P(2) Ir(1) N(3) 94.42(13) . . . ? P(2) Ir(1) C(7) 92.8(2) . . . ? P(2) Ir(1) H(1) 87.2 . . . no P(2) Ir(1) H(2) 85.6 . . . no N(3) Ir(1) C(7) 89.3(2) . . . ? N(3) Ir(1) H(1) 90.7 . . . no N(3) Ir(1) H(2) 179.9 . . . no C(7) Ir(1) H(1) 180.0 . . . no C(7) Ir(1) H(2) 90.8 . . . no H(1) Ir(1) H(2) 89.2 . . . no Ir(1) P(1) C(13) 111.2(2) . . . ? Ir(1) P(1) C(19) 117.8(2) . . . ? Ir(1) P(1) C(25) 117.3(2) . . . ? C(13) P(1) C(19) 106.4(3) . . . ? C(13) P(1) C(25) 102.3(3) . . . ? C(19) P(1) C(25) 100.1(3) . . . ? Ir(1) P(2) C(31) 117.0(2) . . . ? Ir(1) P(2) C(37) 117.4(2) . . . ? Ir(1) P(2) C(43) 113.2(2) . . . ? C(31) P(2) C(37) 99.0(3) . . . ? C(31) P(2) C(43) 103.1(3) . . . ? C(37) P(2) C(43) 105.1(3) . . . ? C(6) N(1) C(7) 124.5(5) . . . ? C(6) N(1) C(9) 122.6(6) . . . ? C(7) N(1) C(9) 112.1(5) . . . ? C(8) N(2) C(9) 108.2(6) . . . ? C(8) N(2) C(10) 125.6(6) . . . ? C(9) N(2) C(10) 126.2(6) . . . ? Ir(1) N(3) C(1) 125.3(4) . . . ? Ir(1) N(3) C(5) 119.1(4) . . . ? C(1) N(3) C(5) 115.4(6) . . . ? N(3) C(1) C(2) 123.6(7) . . . ? N(3) C(1) C(6) 118.7(6) . . . ? C(2) C(1) C(6) 117.5(6) . . . ? C(1) C(2) C(3) 118.6(7) . . . ? C(1) C(2) H(3) 120.8 . . . no C(3) C(2) H(3) 120.6 . . . no C(2) C(3) C(4) 119.5(7) . . . ? C(2) C(3) H(4) 120.2 . . . no C(4) C(3) H(4) 120.3 . . . no C(3) C(4) C(5) 117.8(7) . . . ? C(3) C(4) H(5) 120.8 . . . no C(5) C(4) H(5) 121.3 . . . no N(3) C(5) C(4) 125.0(7) . . . ? N(3) C(5) H(6) 117.7 . . . no C(4) C(5) H(6) 117.4 . . . no N(1) C(6) C(1) 116.1(5) . . . ? N(1) C(6) H(7) 108.0 . . . no N(1) C(6) H(8) 107.6 . . . no C(1) C(6) H(7) 108.0 . . . no C(1) C(6) H(8) 107.7 . . . no H(7) C(6) H(8) 109.3 . . . no Ir(1) C(7) N(1) 121.2(4) . . . ? Ir(1) C(7) C(8) 136.5(5) . . . ? N(1) C(7) C(8) 102.2(5) . . . ? N(2) C(8) C(7) 109.9(6) . . . ? N(2) C(8) H(9) 117.6 . . . no C(7) C(8) H(9) 112.1 . . . no N(1) C(9) N(2) 107.7(6) . . . ? N(1) C(9) H(10) 126.1 . . . no N(2) C(9) H(10) 126.3 . . . no N(2) C(10) C(11) 109.8(6) . . . ? N(2) C(10) C(12) 111.0(6) . . . ? N(2) C(10) H(11) 107.5 . . . no C(11) C(10) C(12) 113.3(7) . . . ? C(11) C(10) H(11) 107.6 . . . no C(12) C(10) H(11) 107.3 . . . no C(10) C(11) H(12) 109.6 . . . no C(10) C(11) H(13) 109.3 . . . no C(10) C(11) H(14) 109.4 . . . no H(12) C(11) H(13) 109.7 . . . no H(12) C(11) H(14) 109.7 . . . no H(13) C(11) H(14) 109.2 . . . no C(10) C(12) H(15) 109.4 . . . no C(10) C(12) H(16) 109.7 . . . no C(10) C(12) H(17) 110.0 . . . no H(15) C(12) H(16) 109.0 . . . no H(15) C(12) H(17) 109.4 . . . no H(16) C(12) H(17) 109.5 . . . no P(1) C(13) C(14) 122.5(5) . . . ? P(1) C(13) C(18) 119.7(6) . . . ? C(14) C(13) C(18) 117.0(6) . . . ? C(13) C(14) C(15) 122.4(7) . . . ? C(13) C(14) H(18) 118.6 . . . no C(15) C(14) H(18) 119.0 . . . no C(14) C(15) C(16) 119.3(8) . . . ? C(14) C(15) H(19) 120.4 . . . no C(16) C(15) H(19) 120.3 . . . no C(15) C(16) C(17) 120.3(8) . . . ? C(15) C(16) H(20) 119.8 . . . no C(17) C(16) H(20) 119.9 . . . no C(16) C(17) C(18) 120.5(8) . . . ? C(16) C(17) H(21) 119.8 . . . no C(18) C(17) H(21) 119.7 . . . no C(13) C(18) C(17) 120.4(7) . . . ? C(13) C(18) H(22) 119.4 . . . no C(17) C(18) H(22) 120.2 . . . no P(1) C(19) C(20) 125.7(5) . . . ? P(1) C(19) C(24) 115.7(5) . . . ? C(20) C(19) C(24) 118.7(6) . . . ? C(19) C(20) C(21) 120.2(7) . . . ? C(19) C(20) H(23) 120.0 . . . no C(21) C(20) H(23) 119.8 . . . no C(20) C(21) C(22) 120.3(8) . . . ? C(20) C(21) H(24) 119.8 . . . no C(22) C(21) H(24) 119.9 . . . no C(21) C(22) C(23) 120.2(7) . . . ? C(21) C(22) H(25) 119.3 . . . no C(23) C(22) H(25) 120.5 . . . no C(22) C(23) C(24) 120.1(7) . . . ? C(22) C(23) H(26) 119.6 . . . no C(24) C(23) H(26) 120.4 . . . no C(19) C(24) C(23) 120.5(7) . . . ? C(19) C(24) H(27) 120.1 . . . no C(23) C(24) H(27) 119.4 . . . no P(1) C(25) C(26) 120.4(6) . . . ? P(1) C(25) C(30) 122.2(5) . . . ? C(26) C(25) C(30) 117.3(6) . . . ? C(25) C(26) C(27) 122.0(8) . . . ? C(25) C(26) H(28) 118.8 . . . no C(27) C(26) H(28) 119.2 . . . no C(26) C(27) C(28) 119.5(8) . . . ? C(26) C(27) H(29) 120.5 . . . no C(28) C(27) H(29) 120.0 . . . no C(27) C(28) C(29) 120.6(7) . . . ? C(27) C(28) H(30) 119.7 . . . no C(29) C(28) H(30) 119.7 . . . no C(28) C(29) C(30) 119.3(8) . . . ? C(28) C(29) H(31) 120.5 . . . no C(30) C(29) H(31) 120.2 . . . no C(25) C(30) C(29) 121.3(7) . . . ? C(25) C(30) H(32) 119.3 . . . no C(29) C(30) H(32) 119.4 . . . no P(2) C(31) C(32) 122.6(5) . . . ? P(2) C(31) C(36) 119.4(5) . . . ? C(32) C(31) C(36) 117.9(6) . . . ? C(31) C(32) C(33) 120.2(6) . . . ? C(31) C(32) H(33) 119.7 . . . no C(33) C(32) H(33) 120.1 . . . no C(32) C(33) C(34) 120.6(6) . . . ? C(32) C(33) H(34) 119.7 . . . no C(34) C(33) H(34) 119.7 . . . no C(33) C(34) C(35) 120.4(6) . . . ? C(33) C(34) H(35) 120.1 . . . no C(35) C(34) H(35) 119.5 . . . no C(34) C(35) C(36) 118.7(6) . . . ? C(34) C(35) H(36) 120.4 . . . no C(36) C(35) H(36) 120.9 . . . no C(31) C(36) C(35) 122.1(6) . . . ? C(31) C(36) H(37) 119.0 . . . no C(35) C(36) H(37) 118.9 . . . no P(2) C(37) C(38) 122.3(5) . . . ? P(2) C(37) C(42) 119.7(5) . . . ? C(38) C(37) C(42) 117.9(6) . . . ? C(37) C(38) C(39) 121.3(6) . . . ? C(37) C(38) H(38) 118.9 . . . no C(39) C(38) H(38) 119.8 . . . no C(38) C(39) C(40) 119.7(6) . . . ? C(38) C(39) H(39) 120.0 . . . no C(40) C(39) H(39) 120.3 . . . no C(39) C(40) C(41) 119.7(6) . . . ? C(39) C(40) H(40) 120.2 . . . no C(41) C(40) H(40) 120.1 . . . no C(40) C(41) C(42) 120.5(6) . . . ? C(40) C(41) H(41) 120.0 . . . no C(42) C(41) H(41) 119.5 . . . no C(37) C(42) C(41) 120.8(6) . . . ? C(37) C(42) H(42) 119.4 . . . no C(41) C(42) H(42) 119.7 . . . no P(2) C(43) C(44) 117.6(5) . . . ? P(2) C(43) C(48) 124.1(5) . . . ? C(44) C(43) C(48) 117.9(6) . . . ? C(43) C(44) C(45) 121.5(6) . . . ? C(43) C(44) H(43) 119.2 . . . no C(45) C(44) H(43) 119.3 . . . no C(44) C(45) C(46) 119.6(7) . . . ? C(44) C(45) H(44) 120.0 . . . no C(46) C(45) H(44) 120.3 . . . no C(45) C(46) C(47) 120.0(7) . . . ? C(45) C(46) H(45) 120.0 . . . no C(47) C(46) H(45) 120.0 . . . no C(46) C(47) C(48) 119.9(7) . . . ? C(46) C(47) H(46) 120.0 . . . no C(48) C(47) H(46) 120.1 . . . no C(43) C(48) C(47) 121.1(7) . . . ? C(43) C(48) H(47) 119.5 . . . no C(47) C(48) H(47) 119.4 . . . no F(1) B(1) F(2) 105.4(10) . . . ? F(1) B(1) F(3) 112.8(9) . . . ? F(1) B(1) F(4) 115.6(11) . . . ? F(2) B(1) F(3) 108.6(11) . . . ? F(2) B(1) F(4) 102.4(10) . . . ? F(3) B(1) F(4) 111.0(11) . . . ? #------------------------------------------------------------------------------ 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(9) 3.190(8) . . no F(1) C(39) 3.343(8) . 2 no F(2) C(35) 3.325(10) . 1_655 no F(2) C(6) 3.505(11) . . no F(2) C(2) 3.506(12) . . no F(3) C(22) 3.473(9) . 4_554 no F(3) C(9) 3.518(10) . . no F(4) C(11) 3.193(12) . 1_655 no F(4) C(10) 3.269(10) . 1_655 no C(35) C(45) 3.528(9) . 1_455 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Ir(1) P(1) C(13) C(14) . . . . -75.1(5) no Ir(1) P(1) C(13) C(18) . . . . 94.1(5) no Ir(1) P(1) C(19) C(20) . . . . 131.3(5) no Ir(1) P(1) C(19) C(24) . . . . -49.0(6) no Ir(1) P(1) C(25) C(26) . . . . 174.9(5) no Ir(1) P(1) C(25) C(30) . . . . -9.4(6) no Ir(1) P(2) C(31) C(32) . . . . 142.8(5) no Ir(1) P(2) C(31) C(36) . . . . -41.1(6) no Ir(1) P(2) C(37) C(38) . . . . -3.6(6) no Ir(1) P(2) C(37) C(42) . . . . 174.6(4) no Ir(1) P(2) C(43) C(44) . . . . -58.2(5) no Ir(1) P(2) C(43) C(48) . . . . 113.6(5) no Ir(1) N(3) C(1) C(2) . . . . -172.7(5) no Ir(1) N(3) C(1) C(6) . . . . 12.6(8) no Ir(1) N(3) C(5) C(4) . . . . 175.2(5) no Ir(1) C(7) N(1) C(6) . . . . -13.7(8) no Ir(1) C(7) N(1) C(9) . . . . 176.8(4) no Ir(1) C(7) C(8) N(2) . . . . -175.9(5) no P(1) Ir(1) P(2) C(31) . . . . 79.6(3) no P(1) Ir(1) P(2) C(37) . . . . -38.0(3) no P(1) Ir(1) P(2) C(43) . . . . -160.8(3) no P(1) Ir(1) N(3) C(1) . . . . -76.4(5) no P(1) Ir(1) N(3) C(5) . . . . 108.7(4) no P(1) Ir(1) C(7) N(1) . . . . 82.3(4) no P(1) Ir(1) C(7) C(8) . . . . -103.4(7) no P(1) C(13) C(14) C(15) . . . . 170.9(5) no P(1) C(13) C(18) C(17) . . . . -169.6(5) no P(1) C(19) C(20) C(21) . . . . -179.2(5) no P(1) C(19) C(24) C(23) . . . . 179.3(6) no P(1) C(25) C(26) C(27) . . . . 177.2(7) no P(1) C(25) C(30) C(29) . . . . -178.1(6) no P(2) Ir(1) P(1) C(13) . . . . -82.8(3) no P(2) Ir(1) P(1) C(19) . . . . 154.1(3) no P(2) Ir(1) P(1) C(25) . . . . 34.4(4) no P(2) Ir(1) N(3) C(1) . . . . 110.9(5) no P(2) Ir(1) N(3) C(5) . . . . -63.9(5) no P(2) Ir(1) C(7) N(1) . . . . -112.0(4) no P(2) Ir(1) C(7) C(8) . . . . 62.3(7) no P(2) C(31) C(32) C(33) . . . . 175.7(5) no P(2) C(31) C(36) C(35) . . . . -177.7(5) no P(2) C(37) C(38) C(39) . . . . 177.0(5) no P(2) C(37) C(42) C(41) . . . . -178.7(6) no P(2) C(43) C(44) C(45) . . . . 171.9(5) no P(2) C(43) C(48) C(47) . . . . -170.9(5) no N(1) C(6) C(1) N(3) . . . . -53.1(8) no N(1) C(6) C(1) C(2) . . . . 131.8(6) no N(1) C(7) Ir(1) N(3) . . . . -17.6(5) no N(1) C(7) C(8) N(2) . . . . -0.8(7) no N(1) C(9) N(2) C(8) . . . . -0.2(7) no N(1) C(9) N(2) C(10) . . . . -178.0(6) no N(2) C(9) N(1) C(6) . . . . -170.2(5) no N(2) C(9) N(1) C(7) . . . . -0.4(7) no N(3) Ir(1) P(1) C(13) . . . . 124.6(3) no N(3) Ir(1) P(1) C(19) . . . . 1.4(3) no N(3) Ir(1) P(1) C(25) . . . . -118.2(3) no N(3) Ir(1) P(2) C(31) . . . . -127.4(3) no N(3) Ir(1) P(2) C(37) . . . . 115.0(3) no N(3) Ir(1) P(2) C(43) . . . . -7.7(3) no N(3) Ir(1) C(7) C(8) . . . . 156.7(7) no N(3) C(1) C(2) C(3) . . . . -2.5(10) no N(3) C(5) C(4) C(3) . . . . -1.8(11) no C(1) N(3) Ir(1) C(7) . . . . 18.2(5) no C(1) N(3) C(5) C(4) . . . . -0.2(10) no C(1) C(2) C(3) C(4) . . . . 0.4(11) no C(1) C(6) N(1) C(7) . . . . 55.6(8) no C(1) C(6) N(1) C(9) . . . . -135.8(6) no C(2) C(1) N(3) C(5) . . . . 2.4(9) no C(2) C(3) C(4) C(5) . . . . 1.7(11) no C(3) C(2) C(1) C(6) . . . . 172.3(6) no C(5) N(3) Ir(1) C(7) . . . . -156.7(5) no C(5) N(3) C(1) C(6) . . . . -172.4(5) no C(6) N(1) C(7) C(8) . . . . 170.3(5) no C(7) Ir(1) P(1) C(13) . . . . 34.5(3) no C(7) Ir(1) P(1) C(19) . . . . -88.7(3) no C(7) Ir(1) P(1) C(25) . . . . 151.7(3) no C(7) Ir(1) P(2) C(31) . . . . -37.9(3) no C(7) Ir(1) P(2) C(37) . . . . -155.5(3) no C(7) Ir(1) P(2) C(43) . . . . 81.8(3) no C(7) C(8) N(2) C(9) . . . . 0.7(7) no C(7) C(8) N(2) C(10) . . . . 178.5(6) no C(8) N(2) C(10) C(11) . . . . 110.3(7) no C(8) N(2) C(10) C(12) . . . . -123.6(7) no C(8) C(7) N(1) C(9) . . . . 0.7(7) no C(9) N(2) C(10) C(11) . . . . -72.3(9) no C(9) N(2) C(10) C(12) . . . . 53.8(9) no C(13) P(1) C(19) C(20) . . . . 5.8(7) no C(13) P(1) C(19) C(24) . . . . -174.5(5) no C(13) P(1) C(25) C(26) . . . . -63.2(6) no C(13) P(1) C(25) C(30) . . . . 112.5(6) no C(13) C(14) C(15) C(16) . . . . -2.4(11) no C(13) C(18) C(17) C(16) . . . . -0.7(11) no C(14) C(13) P(1) C(19) . . . . 54.4(6) no C(14) C(13) P(1) C(25) . . . . 158.9(5) no C(14) C(13) C(18) C(17) . . . . 0.2(9) no C(14) C(15) C(16) C(17) . . . . 1.9(12) no C(15) C(14) C(13) C(18) . . . . 1.4(9) no C(15) C(16) C(17) C(18) . . . . -0.4(12) no C(18) C(13) P(1) C(19) . . . . -136.4(5) no C(18) C(13) P(1) C(25) . . . . -31.9(6) no C(19) P(1) C(25) C(26) . . . . 46.2(6) no C(19) P(1) C(25) C(30) . . . . -138.0(6) no C(19) C(20) C(21) C(22) . . . . -0.8(12) no C(19) C(24) C(23) C(22) . . . . 0.4(12) no C(20) C(19) P(1) C(25) . . . . -100.4(6) no C(20) C(19) C(24) C(23) . . . . -0.9(10) no C(20) C(21) C(22) C(23) . . . . 0.3(13) no C(21) C(20) C(19) C(24) . . . . 1.0(10) no C(21) C(22) C(23) C(24) . . . . -0.2(13) no C(24) C(19) P(1) C(25) . . . . 79.4(5) no C(25) C(26) C(27) C(28) . . . . 1.1(13) no C(25) C(30) C(29) C(28) . . . . 1.0(12) no C(26) C(25) C(30) C(29) . . . . -2.3(10) no C(26) C(27) C(28) C(29) . . . . -2.5(13) no C(27) C(26) C(25) C(30) . . . . 1.2(12) no C(27) C(28) C(29) C(30) . . . . 1.4(13) no C(31) P(2) C(37) C(38) . . . . -130.5(5) no C(31) P(2) C(37) C(42) . . . . 47.7(6) no C(31) P(2) C(43) C(44) . . . . 69.2(5) no C(31) P(2) C(43) C(48) . . . . -119.0(5) no C(31) C(32) C(33) C(34) . . . . 1.7(11) no C(31) C(36) C(35) C(34) . . . . 2.1(10) no C(32) C(31) P(2) C(37) . . . . -90.0(6) no C(32) C(31) P(2) C(43) . . . . 17.9(6) no C(32) C(31) C(36) C(35) . . . . -1.4(10) no C(32) C(33) C(34) C(35) . . . . -1.0(12) no C(33) C(32) C(31) C(36) . . . . -0.5(10) no C(33) C(34) C(35) C(36) . . . . -0.8(11) no C(36) C(31) P(2) C(37) . . . . 86.1(5) no C(36) C(31) P(2) C(43) . . . . -166.0(5) no C(37) P(2) C(43) C(44) . . . . 172.5(5) no C(37) P(2) C(43) C(48) . . . . -15.8(6) no C(37) C(38) C(39) C(40) . . . . 1.7(11) no C(37) C(42) C(41) C(40) . . . . 1.5(11) no C(38) C(37) P(2) C(43) . . . . 123.2(5) no C(38) C(37) C(42) C(41) . . . . -0.4(10) no C(38) C(39) C(40) C(41) . . . . -0.5(11) no C(39) C(38) C(37) C(42) . . . . -1.2(10) no C(39) C(40) C(41) C(42) . . . . -1.1(12) no C(42) C(37) P(2) C(43) . . . . -58.6(6) no C(43) C(44) C(45) C(46) . . . . -1.5(10) no C(43) C(48) C(47) C(46) . . . . 0.5(11) no C(44) C(43) C(48) C(47) . . . . 0.8(9) no C(44) C(45) C(46) C(47) . . . . 2.8(11) no C(45) C(44) C(43) C(48) . . . . -0.4(9) no C(45) C(46) C(47) C(48) . . . . -2.4(11) no #------------------------------------------------------------------------------ # End of CIF #==============================================================================