# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name T.Moriuchi 'Lisheng Mao' 'Hsyueh-Liang Wu' S.D.Ohmura M.Watanabe ; T.Hirao ; _publ_contact_author_name 'Toshiyuki Moriuchi' _publ_contact_author_email moriuchi@chem.eng.osaka-u.ac.jp data_110728IrCy(OCPyPh)3 _database_code_depnum_ccdc_archive 'CCDC 828763' #TrackingRef '- 2aCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C42.50 H37 Cl Ir N3 O3' _chemical_formula_moiety 'C42.50 H37 Cl Ir N3 O3' _chemical_formula_weight 865.45 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 16.7268(4) _cell_length_b 13.2938(5) _cell_length_c 31.8075(8) _cell_angle_alpha 90.0000 _cell_angle_beta 103.2250(7) _cell_angle_gamma 90.0000 _cell_volume 6885.2(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 37799 _cell_measurement_theta_min 2.99 _cell_measurement_theta_max 27.43 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _exptl_crystal_density_diffrn 1.670 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3448.00 _exptl_absorpt_coefficient_mu 4.013 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.493 _exptl_absorpt_correction_T_max 0.725 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 65945 _diffrn_reflns_av_R_equivalents 0.1087 _diffrn_reflns_theta_max 27.45 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 38 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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). The displacement parameters of the atoms at some phenyl and pyridyl rings were restrained to be similar. (SIMU and DELU instructions in SHELXL97; Sheldrick, 2008). The displacement parameters of the atoms at some phenyl and pyridyl rings were constrained to be the same. (EADP instructions in SHELXL97; Sheldrick, 2008). The relatively high residual electron density peak was observed close to C14B. The relatively high residual hole was observed close to Ir2. ; _reflns_number_total 15701 _reflns_number_gt 10781 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0587 _refine_ls_wR_factor_ref 0.1891 _refine_ls_number_restraints 408 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 15701 _refine_ls_number_parameters 712 _refine_ls_goodness_of_fit_ref 1.138 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0686P)^2^+77.7679P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 2.920 _refine_diff_density_min -3.450 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ir Ir -1.4442 7.9887 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.54707(2) 1.05165(3) 0.136788(12) 0.02098(11) Uani 1.0 1 d . . . Ir2 Ir 0.06098(2) 0.75723(3) 0.111081(12) 0.02280(12) Uani 1.0 1 d . . . Cl1 Cl 0.7351(3) 0.8963(4) 0.30720(15) 0.0785(13) Uani 1.0 1 d . . . Cl2 Cl 0.8069(3) 0.9994(4) 0.24414(13) 0.0685(12) Uani 1.0 1 d . . . O1A O 0.6103(5) 0.6506(6) 0.1166(3) 0.0338(18) Uani 1.0 1 d . . . O1B O 0.4518(5) 0.6576(6) 0.1501(3) 0.0308(17) Uani 1.0 1 d . . . O1C O 0.4514(5) 0.6903(6) 0.0544(3) 0.0302(17) Uani 1.0 1 d . . . O1D O 0.1525(5) 1.1633(6) 0.1194(3) 0.0309(17) Uani 1.0 1 d . . . O1E O -0.0313(5) 1.1597(6) 0.0866(3) 0.0285(17) Uani 1.0 1 d . . . O1F O 0.0441(5) 1.1335(6) 0.1823(3) 0.0289(17) Uani 1.0 1 d . . . N1A N 0.6465(5) 0.9485(7) 0.1467(3) 0.0230(18) Uani 1.0 1 d . . . N1B N 0.4736(5) 0.9548(7) 0.1661(3) 0.0267(7) Uani 1.0 1 d . . . N1C N 0.4993(5) 0.9874(7) 0.0744(3) 0.0233(18) Uani 1.0 1 d . . . N1D N 0.1639(5) 0.8533(7) 0.1140(3) 0.0221(18) Uani 1.0 1 d . . . N1E N -0.0166(5) 0.8573(7) 0.0682(3) 0.0272(7) Uani 1.0 1 d . . . N1F N 0.0400(6) 0.8281(7) 0.1676(3) 0.0289(7) Uani 1.0 1 d . . . C1A C 0.5837(8) 0.5484(9) 0.1111(4) 0.034(3) Uani 1.0 1 d . . . C1B C 0.4447(8) 0.5565(9) 0.1338(4) 0.035(3) Uani 1.0 1 d . . . C1C C 0.4514(8) 0.5846(9) 0.0540(4) 0.036(3) Uani 1.0 1 d . . . C1D C 0.1380(7) 1.2656(10) 0.1296(4) 0.035(3) Uani 1.0 1 d . . . C1E C -0.0178(7) 1.2650(10) 0.0968(5) 0.040(3) Uani 1.0 1 d . . . C1F C 0.0371(7) 1.2405(9) 0.1798(4) 0.033(3) Uani 1.0 1 d . . . C2A C 0.5312(8) 0.5117(9) 0.1421(4) 0.038(3) Uani 1.0 1 d . . . C2B C 0.4016(8) 0.5491(9) 0.0856(4) 0.039(3) Uani 1.0 1 d . . . C2C C 0.5372(8) 0.5364(9) 0.0640(4) 0.037(3) Uani 1.0 1 d . . . C2D C 0.0680(7) 1.3028(10) 0.0940(4) 0.035(3) Uani 1.0 1 d . . . C2E C -0.0325(7) 1.2788(10) 0.1419(4) 0.032(3) Uani 1.0 1 d . . . C2F C 0.1203(7) 1.2836(10) 0.1741(4) 0.030(3) Uani 1.0 1 d . . . C3A C 0.6743(7) 0.6684(8) 0.1538(4) 0.031(3) Uani 1.0 1 d . . . C3B C 0.3751(7) 0.7030(9) 0.1530(4) 0.036(3) Uani 1.0 1 d . . . C3C C 0.4817(7) 0.7371(9) 0.0212(4) 0.029(3) Uani 1.0 1 d . . . C3D C 0.2216(6) 1.1163(9) 0.1470(4) 0.028(3) Uani 1.0 1 d . . . C3E C -0.0342(7) 1.1342(9) 0.0425(3) 0.029(3) Uani 1.0 1 d . . . C3F C -0.0172(7) 1.0820(9) 0.1984(4) 0.033(3) Uani 1.0 1 d . . . C4A C 0.6963(7) 0.7764(8) 0.1497(4) 0.026(3) Uani 1.0 1 d . . . C4B C 0.3970(7) 0.8043(9) 0.1725(4) 0.0267(7) Uani 1.0 1 d . . . C4C C 0.4683(6) 0.8477(8) 0.0251(3) 0.0217(19) Uani 1.0 1 d . . . C4D C 0.2281(6) 1.0150(8) 0.1284(3) 0.023(3) Uani 1.0 1 d . . . C4E C -0.0559(6) 1.0251(9) 0.0397(4) 0.0272(7) Uani 1.0 1 d . . . C4F C 0.0106(7) 0.9752(9) 0.2057(4) 0.0289(7) Uani 1.0 1 d . . . C5A C 0.7620(7) 0.8101(10) 0.1325(4) 0.035(3) Uani 1.0 1 d . . . C5B C 0.3867(7) 0.8368(9) 0.2112(4) 0.0267(7) Uani 1.0 1 d . . . C5C C 0.4088(6) 0.9048(9) -0.0014(4) 0.027(2) Uani 1.0 1 d . . . C5D C 0.2737(7) 0.9936(10) 0.0971(4) 0.036(3) Uani 1.0 1 d . . . C5E C -0.1324(6) 0.9843(9) 0.0184(4) 0.0272(7) Uani 1.0 1 d . . . C5F C 0.0570(7) 0.9362(9) 0.2429(4) 0.0289(7) Uani 1.0 1 d . . . C6A C 0.7694(6) 0.9088(9) 0.1229(4) 0.027(3) Uani 1.0 1 d . . . C6B C 0.4233(6) 0.9262(9) 0.2286(4) 0.0267(7) Uani 1.0 1 d . . . C6C C 0.3947(6) 1.0021(9) 0.0090(4) 0.027(2) Uani 1.0 1 d . . . C6D C 0.2648(6) 0.9021(9) 0.0766(4) 0.025(3) Uani 1.0 1 d . . . C6E C -0.1498(6) 0.8833(9) 0.0222(4) 0.0272(7) Uani 1.0 1 d . . . C6F C 0.0947(7) 0.8437(9) 0.2439(4) 0.0289(7) Uani 1.0 1 d . . . C7A C 0.7095(7) 0.9792(9) 0.1290(3) 0.028(3) Uani 1.0 1 d . . . C7B C 0.4687(7) 0.9823(9) 0.2070(4) 0.0267(7) Uani 1.0 1 d . . . C7C C 0.4387(6) 1.0427(8) 0.0485(4) 0.024(2) Uani 1.0 1 d . . . C7D C 0.2061(6) 0.8345(8) 0.0830(3) 0.024(3) Uani 1.0 1 d . . . C7E C -0.0920(6) 0.8218(9) 0.0498(4) 0.0272(7) Uani 1.0 1 d . . . C7F C 0.0873(7) 0.7905(9) 0.2061(4) 0.0289(7) Uani 1.0 1 d . . . C8A C 0.6432(7) 0.8515(9) 0.1580(4) 0.027(3) Uani 1.0 1 d . . . C8B C 0.4387(6) 0.8691(9) 0.1495(4) 0.0267(7) Uani 1.0 1 d . . . C8C C 0.5142(7) 0.8963(8) 0.0627(3) 0.023(2) Uani 1.0 1 d . . . C8D C 0.1766(6) 0.9370(9) 0.1360(3) 0.027(3) Uani 1.0 1 d . . . C8E C -0.0004(6) 0.9546(9) 0.0623(4) 0.0272(7) Uani 1.0 1 d . . . C8F C 0.0019(7) 0.9147(9) 0.1678(4) 0.0289(7) Uani 1.0 1 d . . . C9A C 0.7053(6) 1.0848(9) 0.1145(3) 0.0226(19) Uani 1.0 1 d . . . C9B C 0.5218(7) 1.0678(9) 0.2250(4) 0.0267(7) Uani 1.0 1 d . . . C9C C 0.4200(6) 1.1380(8) 0.0678(3) 0.0218(18) Uani 1.0 1 d . . . C9D C 0.1805(7) 0.7437(9) 0.0579(3) 0.028(3) Uani 1.0 1 d . . . C9E C -0.1085(6) 0.7210(9) 0.0643(4) 0.0272(7) Uani 1.0 1 d . . . C9F C 0.1341(7) 0.6985(9) 0.2009(4) 0.0289(7) Uani 1.0 1 d . . . C10A C 0.7679(6) 1.1311(9) 0.0999(3) 0.0260(19) Uani 1.0 1 d . . . C10B C 0.5303(7) 1.1038(9) 0.2666(4) 0.0267(7) Uani 1.0 1 d . . . C10C C 0.3621(6) 1.2064(9) 0.0457(4) 0.0276(19) Uani 1.0 1 d . . . C10D C 0.2238(7) 0.7051(10) 0.0277(4) 0.034(3) Uani 1.0 1 d . . . C10E C -0.1855(6) 0.6736(9) 0.0500(4) 0.0272(7) Uani 1.0 1 d . . . C10F C 0.1822(6) 0.6476(9) 0.2359(4) 0.0289(7) Uani 1.0 1 d . . . C11A C 0.7599(7) 1.2289(9) 0.0858(4) 0.029(2) Uani 1.0 1 d . . . C11B C 0.5837(6) 1.1799(9) 0.2823(4) 0.0267(7) Uani 1.0 1 d . . . C11C C 0.3346(7) 1.2837(9) 0.0670(4) 0.029(2) Uani 1.0 1 d . . . C11D C 0.1956(7) 0.6204(10) 0.0035(4) 0.032(3) Uani 1.0 1 d . . . C11E C -0.1992(7) 0.5835(9) 0.0686(4) 0.0272(7) Uani 1.0 1 d . . . C11F C 0.2253(7) 0.5636(9) 0.2278(4) 0.0289(7) Uani 1.0 1 d . . . C12A C 0.6891(7) 1.2819(9) 0.0882(4) 0.031(2) Uani 1.0 1 d . . . C12B C 0.6287(7) 1.2246(9) 0.2560(4) 0.0267(7) Uani 1.0 1 d . . . C12C C 0.3661(6) 1.2962(8) 0.1109(4) 0.026(2) Uani 1.0 1 d . . . C12D C 0.1247(7) 0.5732(10) 0.0091(4) 0.033(3) Uani 1.0 1 d . . . C12E C -0.1382(6) 0.5363(9) 0.0993(4) 0.0272(7) Uani 1.0 1 d . . . C12F C 0.2198(7) 0.5271(9) 0.1876(4) 0.0289(7) Uani 1.0 1 d . . . C13A C 0.6260(7) 1.2359(8) 0.1034(4) 0.0256(19) Uani 1.0 1 d . . . C13B C 0.6205(7) 1.1895(9) 0.2133(4) 0.0267(7) Uani 1.0 1 d . . . C13C C 0.4285(6) 1.2319(8) 0.1335(4) 0.0246(19) Uani 1.0 1 d . . . C13D C 0.0813(7) 0.6132(8) 0.0383(3) 0.024(2) Uani 1.0 1 d . . . C13E C -0.0611(6) 0.5834(9) 0.1125(4) 0.0272(7) Uani 1.0 1 d . . . C13F C 0.1712(7) 0.5775(9) 0.1514(4) 0.0289(7) Uani 1.0 1 d . . . C14A C 0.6322(6) 1.1385(9) 0.1160(3) 0.0236(19) Uani 1.0 1 d . . . C14B C 0.5695(7) 1.1137(9) 0.1970(4) 0.0267(7) Uani 1.0 1 d . . . C14C C 0.4568(6) 1.1520(8) 0.1123(4) 0.0223(18) Uani 1.0 1 d . . . C14D C 0.1083(6) 0.6929(8) 0.0642(4) 0.024(2) Uani 1.0 1 d . . . C14E C -0.0445(6) 0.6754(9) 0.0959(4) 0.0272(7) Uani 1.0 1 d . . . C14F C 0.1275(7) 0.6650(9) 0.1578(4) 0.0289(7) Uani 1.0 1 d . . . C21 C 0.7181(9) 0.9751(13) 0.2630(5) 0.061(5) Uani 1.0 1 d . . . H1A H 0.6338 0.5050 0.1157 0.0404 Uiso 1.0 1 calc R . . H1B H 0.4121 0.5167 0.1507 0.0417 Uiso 1.0 1 calc R . . H1C H 0.4220 0.5622 0.0245 0.0437 Uiso 1.0 1 calc R . . H1D H 0.1880 1.3053 0.1281 0.0424 Uiso 1.0 1 calc R . . H1E H -0.0600 1.3049 0.0761 0.0475 Uiso 1.0 1 calc R . . H1F H 0.0266 1.2662 0.2076 0.0395 Uiso 1.0 1 calc R . . H2A H 0.5265 0.4376 0.1399 0.0458 Uiso 1.0 1 calc R . . H2B H 0.5603 0.5281 0.1721 0.0458 Uiso 1.0 1 calc R . . H2C H 0.3859 0.4781 0.0790 0.0463 Uiso 1.0 1 calc R . . H2D H 0.3503 0.5890 0.0806 0.0463 Uiso 1.0 1 calc R . . H2E H 0.5316 0.4638 0.0570 0.0440 Uiso 1.0 1 calc R . . H2F H 0.5700 0.5672 0.0451 0.0440 Uiso 1.0 1 calc R . . H2G H 0.0784 1.2816 0.0659 0.0417 Uiso 1.0 1 calc R . . H2H H 0.0678 1.3772 0.0945 0.0417 Uiso 1.0 1 calc R . . H2I H -0.0840 1.2436 0.1433 0.0387 Uiso 1.0 1 calc R . . H2J H -0.0410 1.3514 0.1464 0.0387 Uiso 1.0 1 calc R . . H2K H 0.1211 1.3570 0.1796 0.0359 Uiso 1.0 1 calc R . . H2L H 0.1651 1.2531 0.1963 0.0359 Uiso 1.0 1 calc R . . H3A H 0.7220 0.6241 0.1540 0.0374 Uiso 1.0 1 calc R . . H3B H 0.6549 0.6570 0.1806 0.0374 Uiso 1.0 1 calc R . . H3C H 0.3475 0.6621 0.1715 0.0426 Uiso 1.0 1 calc R . . H3D H 0.3380 0.7092 0.1240 0.0426 Uiso 1.0 1 calc R . . H3E H 0.4518 0.7124 -0.0075 0.0347 Uiso 1.0 1 calc R . . H3F H 0.5409 0.7224 0.0247 0.0347 Uiso 1.0 1 calc R . . H3G H 0.2133 1.1106 0.1767 0.0330 Uiso 1.0 1 calc R . . H3H H 0.2721 1.1557 0.1478 0.0330 Uiso 1.0 1 calc R . . H3I H 0.0198 1.1456 0.0354 0.0345 Uiso 1.0 1 calc R . . H3J H -0.0763 1.1744 0.0226 0.0345 Uiso 1.0 1 calc R . . H3K H -0.0707 1.0853 0.1773 0.0394 Uiso 1.0 1 calc R . . H3L H -0.0234 1.1128 0.2259 0.0394 Uiso 1.0 1 calc R . . H5A H 0.8016 0.7632 0.1274 0.0423 Uiso 1.0 1 calc R . . H5B H 0.3545 0.7986 0.2265 0.0320 Uiso 1.0 1 calc R . . H5C H 0.3770 0.8763 -0.0273 0.0321 Uiso 1.0 1 calc R . . H5D H 0.3103 1.0424 0.0903 0.0434 Uiso 1.0 1 calc R . . H5E H -0.1726 1.0268 0.0012 0.0326 Uiso 1.0 1 calc R . . H5F H 0.0637 0.9736 0.2689 0.0346 Uiso 1.0 1 calc R . . H6A H 0.8151 0.9307 0.1122 0.0322 Uiso 1.0 1 calc R . . H6B H 0.4164 0.9482 0.2560 0.0320 Uiso 1.0 1 calc R . . H6C H 0.3555 1.0421 -0.0102 0.0322 Uiso 1.0 1 calc R . . H6D H 0.2995 0.8852 0.0578 0.0302 Uiso 1.0 1 calc R . . H6E H -0.2002 0.8558 0.0064 0.0326 Uiso 1.0 1 calc R . . H6F H 0.1255 0.8169 0.2704 0.0346 Uiso 1.0 1 calc R . . H8A H 0.6020 0.8326 0.1726 0.0322 Uiso 1.0 1 calc R . . H8B H 0.4420 0.8509 0.1210 0.0320 Uiso 1.0 1 calc R . . H8C H 0.5585 0.8604 0.0804 0.0271 Uiso 1.0 1 calc R . . H8D H 0.1490 0.9457 0.1587 0.0329 Uiso 1.0 1 calc R . . H8E H 0.0537 0.9775 0.0745 0.0326 Uiso 1.0 1 calc R . . H8F H -0.0328 0.9379 0.1417 0.0346 Uiso 1.0 1 calc R . . H10A H 0.8168 1.0950 0.0996 0.0312 Uiso 1.0 1 calc R . . H10B H 0.4983 1.0751 0.2847 0.0320 Uiso 1.0 1 calc R . . H10C H 0.3416 1.1992 0.0154 0.0332 Uiso 1.0 1 calc R . . H10D H 0.2723 0.7377 0.0241 0.0402 Uiso 1.0 1 calc R . . H10E H -0.2270 0.7032 0.0280 0.0326 Uiso 1.0 1 calc R . . H10F H 0.1853 0.6698 0.2647 0.0346 Uiso 1.0 1 calc R . . H11A H 0.8018 1.2600 0.0746 0.0350 Uiso 1.0 1 calc R . . H11B H 0.5899 1.2021 0.3112 0.0320 Uiso 1.0 1 calc R . . H11C H 0.2940 1.3286 0.0518 0.0347 Uiso 1.0 1 calc R . . H11D H 0.2245 0.5948 -0.0166 0.0378 Uiso 1.0 1 calc R . . H11E H -0.2518 0.5529 0.0602 0.0326 Uiso 1.0 1 calc R . . H11F H 0.2602 0.5303 0.2515 0.0346 Uiso 1.0 1 calc R . . H12A H 0.6836 1.3503 0.0793 0.0370 Uiso 1.0 1 calc R . . H12B H 0.6649 1.2786 0.2666 0.0320 Uiso 1.0 1 calc R . . H12C H 0.3456 1.3484 0.1259 0.0317 Uiso 1.0 1 calc R . . H12D H 0.1055 0.5140 -0.0067 0.0396 Uiso 1.0 1 calc R . . H12E H -0.1484 0.4732 0.1111 0.0326 Uiso 1.0 1 calc R . . H12F H 0.2485 0.4675 0.1836 0.0346 Uiso 1.0 1 calc R . . H13A H 0.5784 1.2734 0.1049 0.0308 Uiso 1.0 1 calc R . . H13B H 0.6520 1.2204 0.1956 0.0320 Uiso 1.0 1 calc R . . H13C H 0.4514 1.2431 0.1633 0.0295 Uiso 1.0 1 calc R . . H13D H 0.0307 0.5830 0.0399 0.0290 Uiso 1.0 1 calc R . . H13E H -0.0193 0.5512 0.1335 0.0326 Uiso 1.0 1 calc R . . H13F H 0.1680 0.5527 0.1230 0.0346 Uiso 1.0 1 calc R . . H21A H 0.6957 1.0396 0.2707 0.0730 Uiso 1.0 1 calc R . . H21B H 0.6763 0.9443 0.2394 0.0730 Uiso 1.0 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir1 0.02055(18) 0.0233(3) 0.01967(19) -0.00169(15) 0.00581(14) 0.00010(15) Ir2 0.01971(19) 0.0288(3) 0.01992(19) -0.00349(16) 0.00462(15) 0.00076(16) Cl1 0.101(4) 0.068(3) 0.071(3) 0.028(3) 0.028(3) 0.010(3) Cl2 0.060(3) 0.081(3) 0.061(3) 0.008(2) 0.0052(19) -0.018(3) O1A 0.039(5) 0.030(5) 0.030(4) 0.001(4) 0.001(4) -0.001(4) O1B 0.035(4) 0.022(5) 0.035(4) -0.004(4) 0.007(4) 0.002(4) O1C 0.037(4) 0.030(5) 0.023(4) -0.009(4) 0.006(4) -0.001(4) O1D 0.026(4) 0.033(5) 0.035(5) 0.002(4) 0.010(4) -0.000(4) O1E 0.028(4) 0.029(5) 0.027(4) 0.002(4) 0.003(3) 0.003(4) O1F 0.030(4) 0.033(5) 0.023(4) 0.000(4) 0.005(3) 0.002(4) N1A 0.029(5) 0.018(5) 0.022(4) -0.002(4) 0.007(4) 0.004(4) N1B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) N1C 0.023(4) 0.022(5) 0.023(4) -0.007(4) 0.001(4) -0.016(4) N1D 0.021(4) 0.028(5) 0.017(4) -0.006(4) 0.003(4) -0.003(4) N1E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) N1F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C1A 0.044(7) 0.025(7) 0.031(6) 0.003(5) 0.006(5) 0.012(5) C1B 0.048(7) 0.022(6) 0.037(7) -0.004(5) 0.014(6) 0.003(5) C1C 0.050(7) 0.027(7) 0.032(6) -0.010(6) 0.009(6) -0.005(5) C1D 0.029(6) 0.041(8) 0.037(7) -0.013(5) 0.009(5) 0.002(6) C1E 0.026(6) 0.034(8) 0.057(8) -0.006(5) 0.006(6) -0.004(6) C1F 0.024(6) 0.035(7) 0.037(6) 0.003(5) 0.001(5) -0.003(6) C2A 0.049(7) 0.011(6) 0.042(7) -0.002(5) -0.015(6) -0.004(5) C2B 0.059(8) 0.018(6) 0.035(7) 0.003(6) 0.004(6) -0.001(5) C2C 0.056(8) 0.024(7) 0.030(6) -0.003(6) 0.009(6) -0.014(5) C2D 0.035(6) 0.036(7) 0.038(7) -0.002(5) 0.017(5) 0.001(6) C2E 0.029(6) 0.036(7) 0.033(6) 0.003(5) 0.010(5) 0.000(5) C2F 0.027(6) 0.036(7) 0.026(6) -0.002(5) 0.005(5) 0.005(5) C3A 0.047(7) 0.020(6) 0.024(6) 0.001(5) 0.004(5) 0.001(5) C3B 0.028(6) 0.028(7) 0.049(7) -0.007(5) 0.005(6) 0.003(6) C3C 0.042(6) 0.030(7) 0.018(5) -0.004(5) 0.013(5) -0.005(5) C3D 0.020(5) 0.037(7) 0.023(5) -0.004(5) -0.001(4) 0.008(5) C3E 0.041(6) 0.030(7) 0.015(5) -0.003(5) 0.006(5) 0.002(5) C3F 0.042(7) 0.028(7) 0.036(6) 0.000(5) 0.025(6) -0.011(5) C4A 0.033(6) 0.020(6) 0.022(5) 0.012(5) 0.003(5) -0.000(4) C4B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C4C 0.030(5) 0.022(5) 0.013(4) -0.008(4) 0.007(4) -0.002(4) C4D 0.022(5) 0.026(6) 0.018(5) -0.002(4) -0.003(4) 0.004(4) C4E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C4F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C5A 0.023(6) 0.044(8) 0.036(7) 0.004(5) 0.002(5) -0.013(6) C5B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C5C 0.027(5) 0.033(6) 0.021(5) -0.003(5) 0.009(4) 0.003(4) C5D 0.022(6) 0.046(8) 0.041(7) -0.003(5) 0.007(5) 0.009(6) C5E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C5F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C6A 0.017(5) 0.030(7) 0.031(6) 0.002(5) 0.002(5) 0.000(5) C6B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C6C 0.022(5) 0.036(6) 0.022(5) -0.002(4) 0.004(4) 0.006(5) C6D 0.028(5) 0.028(6) 0.024(5) -0.001(5) 0.017(5) 0.002(5) C6E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C6F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C7A 0.027(5) 0.038(7) 0.018(5) -0.005(5) 0.005(4) 0.004(5) C7B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C7C 0.019(5) 0.029(6) 0.023(5) -0.003(4) -0.001(4) 0.009(4) C7D 0.020(5) 0.027(6) 0.021(5) 0.001(4) 0.000(4) 0.000(5) C7E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C7F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C8A 0.028(5) 0.027(6) 0.025(5) 0.000(5) 0.004(5) -0.003(5) C8B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C8C 0.033(5) 0.020(5) 0.015(5) -0.008(4) 0.006(4) -0.008(4) C8D 0.023(5) 0.042(7) 0.016(5) -0.006(5) 0.001(4) 0.006(5) C8E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C8F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C9A 0.021(4) 0.027(5) 0.020(4) -0.003(4) 0.005(4) -0.002(4) C9B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C9C 0.022(4) 0.021(5) 0.022(4) -0.004(4) 0.003(4) -0.002(4) C9D 0.029(5) 0.038(7) 0.017(5) -0.003(5) 0.007(4) 0.003(4) C9E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C9F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C10A 0.026(4) 0.031(5) 0.023(5) 0.000(4) 0.010(4) 0.002(4) C10B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C10C 0.028(5) 0.030(5) 0.028(5) -0.005(4) 0.011(4) 0.002(4) C10D 0.024(5) 0.042(7) 0.035(6) 0.002(5) 0.009(5) 0.002(5) C10E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C10F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C11A 0.030(4) 0.035(5) 0.026(5) -0.009(4) 0.012(4) 0.005(4) C11B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C11C 0.026(5) 0.025(5) 0.035(5) 0.002(4) 0.005(4) 0.005(4) C11D 0.027(5) 0.045(7) 0.024(5) 0.001(5) 0.009(5) -0.002(5) C11E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C11F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C12A 0.035(5) 0.029(5) 0.031(5) -0.007(4) 0.013(4) -0.003(4) C12B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C12C 0.023(4) 0.022(5) 0.033(5) -0.005(4) 0.004(4) -0.008(4) C12D 0.035(6) 0.037(7) 0.029(6) -0.005(5) 0.010(5) -0.004(5) C12E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C12F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C13A 0.028(4) 0.023(5) 0.027(5) -0.011(4) 0.009(4) 0.010(4) C13B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C13C 0.025(4) 0.030(5) 0.020(4) -0.001(4) 0.007(4) -0.001(4) C13D 0.031(5) 0.029(6) 0.013(5) 0.000(4) 0.007(4) -0.012(4) C13E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C13F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C14A 0.020(4) 0.031(5) 0.021(4) -0.010(4) 0.006(4) 0.002(4) C14B 0.0301(15) 0.0274(18) 0.0238(15) -0.0002(13) 0.0086(13) -0.0006(13) C14C 0.015(4) 0.022(5) 0.031(4) 0.006(4) 0.008(4) -0.003(4) C14D 0.026(5) 0.017(5) 0.028(5) 0.005(4) 0.001(4) 0.004(4) C14E 0.0244(14) 0.0311(18) 0.0267(15) -0.0035(13) 0.0073(12) -0.0015(13) C14F 0.0295(16) 0.0313(19) 0.0251(15) -0.0050(13) 0.0046(13) 0.0058(14) C21 0.061(9) 0.059(11) 0.052(9) 0.013(8) -0.010(8) -0.013(8) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ir1 N1A 2.123(9) yes . . Ir1 N1B 2.136(10) yes . . Ir1 N1C 2.141(8) yes . . Ir1 C14A 2.056(11) yes . . Ir1 C14B 2.040(11) yes . . Ir1 C14C 2.032(10) yes . . Ir2 N1D 2.128(9) yes . . Ir2 N1E 2.122(9) yes . . Ir2 N1F 2.130(10) yes . . Ir2 C14D 2.030(12) yes . . Ir2 C14E 2.035(11) yes . . Ir2 C14F 2.047(11) yes . . Cl1 C21 1.724(16) yes . . Cl2 C21 1.753(17) yes . . O1A C1A 1.428(14) yes . . O1A C3A 1.422(12) yes . . O1B C1B 1.435(14) yes . . O1B C3B 1.439(14) yes . . O1C C1C 1.406(15) yes . . O1C C3C 1.416(14) yes . . O1D C1D 1.431(15) yes . . O1D C3D 1.426(12) yes . . O1E C1E 1.444(15) yes . . O1E C3E 1.432(13) yes . . O1F C1F 1.427(15) yes . . O1F C3F 1.423(15) yes . . N1A C7A 1.366(15) yes . . N1A C8A 1.343(14) yes . . N1B C7B 1.370(14) yes . . N1B C8B 1.334(14) yes . . N1C C7C 1.365(12) yes . . N1C C8C 1.308(14) yes . . N1D C7D 1.364(14) yes . . N1D C8D 1.304(14) yes . . N1E C7E 1.349(13) yes . . N1E C8E 1.344(15) yes . . N1F C7F 1.390(13) yes . . N1F C8F 1.316(15) yes . . C1A C2A 1.542(19) yes . . C1A C2C 1.532(15) yes . . C1B C2A 1.531(17) yes . . C1B C2B 1.542(16) yes . . C1C C2B 1.52(2) yes . . C1C C2C 1.538(18) yes . . C1D C2D 1.514(15) yes . . C1D C2F 1.529(18) yes . . C1E C2D 1.543(17) yes . . C1E C2E 1.520(19) yes . . C1F C2E 1.557(15) yes . . C1F C2F 1.554(16) yes . . C3A C4A 1.494(16) yes . . C3B C4B 1.493(16) yes . . C3C C4C 1.496(16) yes . . C3D C4D 1.485(16) yes . . C3E C4E 1.492(16) yes . . C3F C4F 1.495(16) yes . . C4A C5A 1.409(17) yes . . C4A C8A 1.401(16) yes . . C4B C5B 1.352(16) yes . . C4B C8B 1.413(16) yes . . C4C C5C 1.377(14) yes . . C4C C8C 1.420(13) yes . . C4D C5D 1.413(17) yes . . C4D C8D 1.405(16) yes . . C4E C5E 1.413(14) yes . . C4E C8E 1.397(15) yes . . C4F C5F 1.361(14) yes . . C4F C8F 1.427(16) yes . . C5A C6A 1.359(17) yes . . C5B C6B 1.392(15) yes . . C5C C6C 1.370(17) yes . . C5D C6D 1.372(17) yes . . C5E C6E 1.384(16) yes . . C5F C6F 1.379(16) yes . . C6A C7A 1.416(16) yes . . C6B C7B 1.358(16) yes . . C6C C7C 1.409(14) yes . . C6D C7D 1.381(15) yes . . C6E C7E 1.409(14) yes . . C6F C7F 1.374(16) yes . . C7A C9A 1.474(16) yes . . C7B C9B 1.475(15) yes . . C7C C9C 1.473(15) yes . . C7D C9D 1.455(15) yes . . C7E C9E 1.464(17) yes . . C7F C9F 1.481(17) yes . . C9A C10A 1.384(16) yes . . C9A C14A 1.427(15) yes . . C9B C10B 1.384(15) yes . . C9B C14B 1.458(17) yes . . C9C C10C 1.396(14) yes . . C9C C14C 1.419(14) yes . . C9D C10D 1.424(17) yes . . C9D C14D 1.437(16) yes . . C9E C10E 1.412(15) yes . . C9E C14E 1.426(14) yes . . C9F C10F 1.392(15) yes . . C9F C14F 1.423(16) yes . . C10A C11A 1.372(16) yes . . C10B C11B 1.366(15) yes . . C10C C11C 1.369(17) yes . . C10D C11D 1.384(17) yes . . C10E C11E 1.378(16) yes . . C10F C11F 1.386(17) yes . . C11A C12A 1.394(16) yes . . C11B C12B 1.380(17) yes . . C11C C12C 1.383(15) yes . . C11D C12D 1.389(17) yes . . C11E C12E 1.390(14) yes . . C11F C12F 1.352(16) yes . . C12A C13A 1.398(17) yes . . C12B C13B 1.412(15) yes . . C12C C13C 1.411(14) yes . . C12D C13D 1.407(17) yes . . C12E C13E 1.409(14) yes . . C12F C13F 1.418(14) yes . . C13A C14A 1.352(16) yes . . C13B C14B 1.346(15) yes . . C13C C14C 1.398(16) yes . . C13D C14D 1.355(14) yes . . C13E C14E 1.385(16) yes . . C13F C14F 1.413(17) yes . . C1A H1A 1.000 no . . C1B H1B 1.000 no . . C1C H1C 1.000 no . . C1D H1D 1.000 no . . C1E H1E 1.000 no . . C1F H1F 1.000 no . . C2A H2A 0.990 no . . C2A H2B 0.990 no . . C2B H2C 0.990 no . . C2B H2D 0.990 no . . C2C H2E 0.990 no . . C2C H2F 0.990 no . . C2D H2G 0.990 no . . C2D H2H 0.990 no . . C2E H2I 0.990 no . . C2E H2J 0.990 no . . C2F H2K 0.990 no . . C2F H2L 0.990 no . . C3A H3A 0.990 no . . C3A H3B 0.990 no . . C3B H3C 0.990 no . . C3B H3D 0.990 no . . C3C H3E 0.990 no . . C3C H3F 0.990 no . . C3D H3G 0.990 no . . C3D H3H 0.990 no . . C3E H3I 0.990 no . . C3E H3J 0.990 no . . C3F H3K 0.990 no . . C3F H3L 0.990 no . . C5A H5A 0.950 no . . C5B H5B 0.950 no . . C5C H5C 0.950 no . . C5D H5D 0.950 no . . C5E H5E 0.950 no . . C5F H5F 0.950 no . . C6A H6A 0.950 no . . C6B H6B 0.950 no . . C6C H6C 0.950 no . . C6D H6D 0.950 no . . C6E H6E 0.950 no . . C6F H6F 0.950 no . . C8A H8A 0.950 no . . C8B H8B 0.950 no . . C8C H8C 0.950 no . . C8D H8D 0.950 no . . C8E H8E 0.950 no . . C8F H8F 0.950 no . . C10A H10A 0.950 no . . C10B H10B 0.950 no . . C10C H10C 0.950 no . . C10D H10D 0.950 no . . C10E H10E 0.950 no . . C10F H10F 0.950 no . . C11A H11A 0.950 no . . C11B H11B 0.950 no . . C11C H11C 0.950 no . . C11D H11D 0.950 no . . C11E H11E 0.950 no . . C11F H11F 0.950 no . . C12A H12A 0.950 no . . C12B H12B 0.950 no . . C12C H12C 0.950 no . . C12D H12D 0.950 no . . C12E H12E 0.950 no . . C12F H12F 0.950 no . . C13A H13A 0.950 no . . C13B H13B 0.950 no . . C13C H13C 0.950 no . . C13D H13D 0.950 no . . C13E H13E 0.950 no . . C13F H13F 0.950 no . . C21 H21A 0.990 no . . C21 H21B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N1A Ir1 N1B 93.2(4) yes . . . N1A Ir1 N1C 89.6(3) yes . . . N1A Ir1 C14A 80.4(4) yes . . . N1A Ir1 C14B 98.8(4) yes . . . N1A Ir1 C14C 165.8(4) yes . . . N1B Ir1 N1C 92.0(4) yes . . . N1B Ir1 C14A 171.4(4) yes . . . N1B Ir1 C14B 80.4(4) yes . . . N1B Ir1 C14C 96.4(4) yes . . . N1C Ir1 C14A 93.7(4) yes . . . N1C Ir1 C14B 169.0(4) yes . . . N1C Ir1 C14C 79.6(4) yes . . . C14A Ir1 C14B 94.8(5) yes . . . C14A Ir1 C14C 90.9(4) yes . . . C14B Ir1 C14C 93.2(5) yes . . . N1D Ir2 N1E 91.2(4) yes . . . N1D Ir2 N1F 89.1(4) yes . . . N1D Ir2 C14D 80.7(4) yes . . . N1D Ir2 C14E 168.6(4) yes . . . N1D Ir2 C14F 91.6(4) yes . . . N1E Ir2 N1F 94.1(4) yes . . . N1E Ir2 C14D 94.4(4) yes . . . N1E Ir2 C14E 79.2(4) yes . . . N1E Ir2 C14F 173.0(5) yes . . . N1F Ir2 C14D 166.9(4) yes . . . N1F Ir2 C14E 97.7(4) yes . . . N1F Ir2 C14F 79.6(4) yes . . . C14D Ir2 C14E 93.7(5) yes . . . C14D Ir2 C14F 92.4(5) yes . . . C14E Ir2 C14F 98.6(5) yes . . . C1A O1A C3A 114.4(8) yes . . . C1B O1B C3B 114.5(9) yes . . . C1C O1C C3C 115.7(9) yes . . . C1D O1D C3D 115.6(8) yes . . . C1E O1E C3E 114.8(9) yes . . . C1F O1F C3F 116.3(9) yes . . . Ir1 N1A C7A 113.5(7) yes . . . Ir1 N1A C8A 125.6(7) yes . . . C7A N1A C8A 118.6(10) yes . . . Ir1 N1B C7B 114.8(7) yes . . . Ir1 N1B C8B 125.8(8) yes . . . C7B N1B C8B 119.3(10) yes . . . Ir1 N1C C7C 114.4(7) yes . . . Ir1 N1C C8C 125.4(7) yes . . . C7C N1C C8C 119.4(8) yes . . . Ir2 N1D C7D 113.9(7) yes . . . Ir2 N1D C8D 124.5(8) yes . . . C7D N1D C8D 119.7(9) yes . . . Ir2 N1E C7E 115.7(8) yes . . . Ir2 N1E C8E 125.5(7) yes . . . C7E N1E C8E 118.3(9) yes . . . Ir2 N1F C7F 114.4(8) yes . . . Ir2 N1F C8F 124.4(7) yes . . . C7F N1F C8F 119.3(10) yes . . . O1A C1A C2A 115.5(10) yes . . . O1A C1A C2C 107.0(9) yes . . . C2A C1A C2C 110.9(10) yes . . . O1B C1B C2A 107.8(9) yes . . . O1B C1B C2B 113.6(9) yes . . . C2A C1B C2B 110.8(11) yes . . . O1C C1C C2B 107.8(10) yes . . . O1C C1C C2C 114.6(10) yes . . . C2B C1C C2C 111.2(10) yes . . . O1D C1D C2D 106.4(9) yes . . . O1D C1D C2F 116.0(10) yes . . . C2D C1D C2F 111.2(10) yes . . . O1E C1E C2D 113.7(10) yes . . . O1E C1E C2E 106.3(10) yes . . . C2D C1E C2E 111.6(10) yes . . . O1F C1F C2E 114.0(9) yes . . . O1F C1F C2F 108.1(9) yes . . . C2E C1F C2F 108.7(10) yes . . . C1A C2A C1B 114.9(10) yes . . . C1B C2B C1C 115.9(10) yes . . . C1A C2C C1C 113.5(11) yes . . . C1D C2D C1E 114.9(11) yes . . . C1E C2E C1F 115.9(10) yes . . . C1D C2F C1F 114.6(9) yes . . . O1A C3A C4A 104.0(8) yes . . . O1B C3B C4B 105.5(9) yes . . . O1C C3C C4C 106.5(9) yes . . . O1D C3D C4D 106.1(8) yes . . . O1E C3E C4E 104.0(9) yes . . . O1F C3F C4F 106.7(10) yes . . . C3A C4A C5A 124.7(11) yes . . . C3A C4A C8A 119.3(11) yes . . . C5A C4A C8A 115.5(10) yes . . . C3B C4B C5B 126.5(11) yes . . . C3B C4B C8B 116.0(11) yes . . . C5B C4B C8B 117.3(10) yes . . . C3C C4C C5C 126.3(9) yes . . . C3C C4C C8C 117.0(8) yes . . . C5C C4C C8C 116.2(10) yes . . . C3D C4D C5D 124.3(10) yes . . . C3D C4D C8D 119.8(10) yes . . . C5D C4D C8D 115.1(10) yes . . . C3E C4E C5E 125.8(10) yes . . . C3E C4E C8E 119.8(9) yes . . . C5E C4E C8E 114.2(10) yes . . . C3F C4F C5F 126.3(10) yes . . . C3F C4F C8F 115.9(10) yes . . . C5F C4F C8F 116.5(11) yes . . . C4A C5A C6A 120.9(11) yes . . . C4B C5B C6B 119.9(11) yes . . . C4C C5C C6C 120.8(9) yes . . . C4D C5D C6D 119.7(11) yes . . . C4E C5E C6E 121.1(10) yes . . . C4F C5F C6F 121.8(11) yes . . . C5A C6A C7A 120.3(11) yes . . . C5B C6B C7B 120.9(11) yes . . . C5C C6C C7C 119.6(9) yes . . . C5D C6D C7D 120.7(11) yes . . . C5E C6E C7E 119.3(9) yes . . . C5F C6F C7F 119.3(10) yes . . . N1A C7A C6A 119.7(11) yes . . . N1A C7A C9A 115.3(10) yes . . . C6A C7A C9A 124.9(10) yes . . . N1B C7B C6B 119.7(10) yes . . . N1B C7B C9B 114.4(10) yes . . . C6B C7B C9B 125.7(10) yes . . . N1C C7C C6C 119.7(10) yes . . . N1C C7C C9C 114.2(8) yes . . . C6C C7C C9C 125.7(9) yes . . . N1D C7D C6D 119.4(10) yes . . . N1D C7D C9D 114.4(9) yes . . . C6D C7D C9D 126.2(10) yes . . . N1E C7E C6E 120.5(10) yes . . . N1E C7E C9E 114.1(9) yes . . . C6E C7E C9E 125.1(9) yes . . . N1F C7F C6F 120.2(10) yes . . . N1F C7F C9F 114.0(10) yes . . . C6F C7F C9F 125.3(9) yes . . . N1A C8A C4A 124.6(11) yes . . . N1B C8B C4B 122.5(10) yes . . . N1C C8C C4C 124.0(9) yes . . . N1D C8D C4D 124.7(10) yes . . . N1E C8E C4E 126.0(9) yes . . . N1F C8F C4F 122.7(9) yes . . . C7A C9A C10A 122.9(10) yes . . . C7A C9A C14A 116.5(10) yes . . . C10A C9A C14A 120.6(10) yes . . . C7B C9B C10B 124.0(11) yes . . . C7B C9B C14B 116.7(10) yes . . . C10B C9B C14B 119.3(10) yes . . . C7C C9C C10C 122.6(9) yes . . . C7C C9C C14C 116.4(9) yes . . . C10C C9C C14C 120.6(10) yes . . . C7D C9D C10D 122.5(10) yes . . . C7D C9D C14D 117.7(10) yes . . . C10D C9D C14D 119.8(10) yes . . . C7E C9E C10E 122.0(9) yes . . . C7E C9E C14E 116.5(9) yes . . . C10E C9E C14E 121.4(11) yes . . . C7F C9F C10F 122.3(10) yes . . . C7F C9F C14F 116.1(9) yes . . . C10F C9F C14F 121.6(11) yes . . . C9A C10A C11A 120.4(10) yes . . . C9B C10B C11B 121.3(11) yes . . . C9C C10C C11C 120.7(10) yes . . . C9D C10D C11D 120.5(11) yes . . . C9E C10E C11E 118.6(9) yes . . . C9F C10F C11F 118.2(10) yes . . . C10A C11A C12A 118.8(11) yes . . . C10B C11B C12B 120.0(10) yes . . . C10C C11C C12C 119.8(10) yes . . . C10D C11D C12D 119.3(11) yes . . . C10E C11E C12E 121.8(10) yes . . . C10F C11F C12F 122.7(10) yes . . . C11A C12A C13A 121.0(11) yes . . . C11B C12B C13B 119.6(10) yes . . . C11C C12C C13C 120.5(10) yes . . . C11D C12D C13D 119.8(11) yes . . . C11E C12E C13E 118.9(11) yes . . . C11F C12F C13F 120.1(11) yes . . . C12A C13A C14A 120.6(10) yes . . . C12B C13B C14B 122.1(11) yes . . . C12C C13C C14C 120.4(9) yes . . . C12D C13D C14D 123.2(11) yes . . . C12E C13E C14E 121.9(9) yes . . . C12F C13F C14F 119.4(10) yes . . . Ir1 C14A C9A 113.1(8) yes . . . Ir1 C14A C13A 128.5(8) yes . . . C9A C14A C13A 118.5(10) yes . . . Ir1 C14B C9B 113.3(7) yes . . . Ir1 C14B C13B 129.0(9) yes . . . C9B C14B C13B 117.7(10) yes . . . Ir1 C14C C9C 114.2(8) yes . . . Ir1 C14C C13C 128.2(7) yes . . . C9C C14C C13C 117.6(9) yes . . . Ir2 C14D C9D 112.7(8) yes . . . Ir2 C14D C13D 130.1(9) yes . . . C9D C14D C13D 117.2(11) yes . . . Ir2 C14E C9E 114.2(8) yes . . . Ir2 C14E C13E 128.3(7) yes . . . C9E C14E C13E 117.4(9) yes . . . Ir2 C14F C9F 114.9(8) yes . . . Ir2 C14F C13F 127.0(8) yes . . . C9F C14F C13F 117.9(10) yes . . . Cl1 C21 Cl2 113.4(9) yes . . . O1A C1A H1A 107.697 no . . . C2A C1A H1A 107.701 no . . . C2C C1A H1A 107.681 no . . . O1B C1B H1B 108.180 no . . . C2A C1B H1B 108.178 no . . . C2B C1B H1B 108.191 no . . . O1C C1C H1C 107.662 no . . . C2B C1C H1C 107.660 no . . . C2C C1C H1C 107.656 no . . . O1D C1D H1D 107.657 no . . . C2D C1D H1D 107.660 no . . . C2F C1D H1D 107.658 no . . . O1E C1E H1E 108.363 no . . . C2D C1E H1E 108.372 no . . . C2E C1E H1E 108.364 no . . . O1F C1F H1F 108.642 no . . . C2E C1F H1F 108.634 no . . . C2F C1F H1F 108.650 no . . . C1A C2A H2A 108.540 no . . . C1A C2A H2B 108.551 no . . . C1B C2A H2A 108.548 no . . . C1B C2A H2B 108.541 no . . . H2A C2A H2B 107.536 no . . . C1B C2B H2C 108.323 no . . . C1B C2B H2D 108.305 no . . . C1C C2B H2C 108.330 no . . . C1C C2B H2D 108.323 no . . . H2C C2B H2D 107.412 no . . . C1A C2C H2E 108.870 no . . . C1A C2C H2F 108.871 no . . . C1C C2C H2E 108.866 no . . . C1C C2C H2F 108.873 no . . . H2E C2C H2F 107.716 no . . . C1D C2D H2G 108.541 no . . . C1D C2D H2H 108.549 no . . . C1E C2D H2G 108.551 no . . . C1E C2D H2H 108.545 no . . . H2G C2D H2H 107.525 no . . . C1E C2E H2I 108.318 no . . . C1E C2E H2J 108.320 no . . . C1F C2E H2I 108.302 no . . . C1F C2E H2J 108.314 no . . . H2I C2E H2J 107.407 no . . . C1D C2F H2K 108.607 no . . . C1D C2F H2L 108.611 no . . . C1F C2F H2K 108.614 no . . . C1F C2F H2L 108.592 no . . . H2K C2F H2L 107.559 no . . . O1A C3A H3A 110.960 no . . . O1A C3A H3B 110.973 no . . . C4A C3A H3A 110.967 no . . . C4A C3A H3B 110.971 no . . . H3A C3A H3B 108.961 no . . . O1B C3B H3C 110.646 no . . . O1B C3B H3D 110.650 no . . . C4B C3B H3C 110.636 no . . . C4B C3B H3D 110.646 no . . . H3C C3B H3D 108.766 no . . . O1C C3C H3E 110.419 no . . . O1C C3C H3F 110.402 no . . . C4C C3C H3E 110.420 no . . . C4C C3C H3F 110.420 no . . . H3E C3C H3F 108.647 no . . . O1D C3D H3G 110.515 no . . . O1D C3D H3H 110.528 no . . . C4D C3D H3G 110.517 no . . . C4D C3D H3H 110.529 no . . . H3G C3D H3H 108.684 no . . . O1E C3E H3I 110.953 no . . . O1E C3E H3J 110.954 no . . . C4E C3E H3I 110.958 no . . . C4E C3E H3J 110.958 no . . . H3I C3E H3J 108.974 no . . . O1F C3F H3K 110.369 no . . . O1F C3F H3L 110.372 no . . . C4F C3F H3K 110.379 no . . . C4F C3F H3L 110.385 no . . . H3K C3F H3L 108.591 no . . . C4A C5A H5A 119.550 no . . . C6A C5A H5A 119.550 no . . . C4B C5B H5B 120.053 no . . . C6B C5B H5B 120.081 no . . . C4C C5C H5C 119.588 no . . . C6C C5C H5C 119.590 no . . . C4D C5D H5D 120.138 no . . . C6D C5D H5D 120.116 no . . . C4E C5E H5E 119.451 no . . . C6E C5E H5E 119.460 no . . . C4F C5F H5F 119.126 no . . . C6F C5F H5F 119.112 no . . . C5A C6A H6A 119.873 no . . . C7A C6A H6A 119.873 no . . . C5B C6B H6B 119.526 no . . . C7B C6B H6B 119.547 no . . . C5C C6C H6C 120.196 no . . . C7C C6C H6C 120.210 no . . . C5D C6D H6D 119.660 no . . . C7D C6D H6D 119.643 no . . . C5E C6E H6E 120.346 no . . . C7E C6E H6E 120.347 no . . . C5F C6F H6F 120.333 no . . . C7F C6F H6F 120.335 no . . . N1A C8A H8A 117.679 no . . . C4A C8A H8A 117.677 no . . . N1B C8B H8B 118.740 no . . . C4B C8B H8B 118.743 no . . . N1C C8C H8C 117.993 no . . . C4C C8C H8C 117.993 no . . . N1D C8D H8D 117.656 no . . . C4D C8D H8D 117.662 no . . . N1E C8E H8E 117.011 no . . . C4E C8E H8E 117.016 no . . . N1F C8F H8F 118.646 no . . . C4F C8F H8F 118.625 no . . . C9A C10A H10A 119.807 no . . . C11A C10A H10A 119.786 no . . . C9B C10B H10B 119.343 no . . . C11B C10B H10B 119.341 no . . . C9C C10C H10C 119.632 no . . . C11C C10C H10C 119.626 no . . . C9D C10D H10D 119.746 no . . . C11D C10D H10D 119.747 no . . . C9E C10E H10E 120.728 no . . . C11E C10E H10E 120.719 no . . . C9F C10F H10F 120.912 no . . . C11F C10F H10F 120.906 no . . . C10A C11A H11A 120.586 no . . . C12A C11A H11A 120.586 no . . . C10B C11B H11B 120.005 no . . . C12B C11B H11B 119.989 no . . . C10C C11C H11C 120.102 no . . . C12C C11C H11C 120.091 no . . . C10D C11D H11D 120.372 no . . . C12D C11D H11D 120.358 no . . . C10E C11E H11E 119.108 no . . . C12E C11E H11E 119.102 no . . . C10F C11F H11F 118.661 no . . . C12F C11F H11F 118.635 no . . . C11A C12A H12A 119.500 no . . . C13A C12A H12A 119.493 no . . . C11B C12B H12B 120.232 no . . . C13B C12B H12B 120.216 no . . . C11C C12C H12C 119.737 no . . . C13C C12C H12C 119.729 no . . . C11D C12D H12D 120.102 no . . . C13D C12D H12D 120.091 no . . . C11E C12E H12E 120.528 no . . . C13E C12E H12E 120.524 no . . . C11F C12F H12F 119.942 no . . . C13F C12F H12F 119.926 no . . . C12A C13A H13A 119.690 no . . . C14A C13A H13A 119.687 no . . . C12B C13B H13B 118.939 no . . . C14B C13B H13B 118.927 no . . . C12C C13C H13C 119.797 no . . . C14C C13C H13C 119.787 no . . . C12D C13D H13D 118.423 no . . . C14D C13D H13D 118.398 no . . . C12E C13E H13E 119.080 no . . . C14E C13E H13E 119.063 no . . . C12F C13F H13F 120.283 no . . . C14F C13F H13F 120.285 no . . . Cl1 C21 H21A 108.886 no . . . Cl1 C21 H21B 108.895 no . . . Cl2 C21 H21A 108.894 no . . . Cl2 C21 H21B 108.888 no . . . H21A C21 H21B 107.736 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1A Ir1 N1B C7B 104.2(6) no . . . . N1A Ir1 N1B C8B -70.6(7) no . . . . N1B Ir1 N1A C7A 175.6(5) no . . . . N1B Ir1 N1A C8A 13.3(7) no . . . . N1A Ir1 N1C C7C -167.3(6) no . . . . N1A Ir1 N1C C8C 23.9(7) no . . . . N1C Ir1 N1A C7A 83.7(5) no . . . . N1C Ir1 N1A C8A -78.6(7) no . . . . N1A Ir1 C14A C9A 6.2(6) no . . . . N1A Ir1 C14A C13A -175.2(8) no . . . . C14A Ir1 N1A C7A -10.2(5) no . . . . C14A Ir1 N1A C8A -172.5(7) no . . . . N1A Ir1 C14B C9B -96.2(6) no . . . . N1A Ir1 C14B C13B 84.4(9) no . . . . C14B Ir1 N1A C7A -103.6(6) no . . . . C14B Ir1 N1A C8A 94.1(7) no . . . . N1B Ir1 N1C C7C 99.5(6) no . . . . N1B Ir1 N1C C8C -69.3(7) no . . . . N1C Ir1 N1B C7B -166.1(6) no . . . . N1C Ir1 N1B C8B 19.1(7) no . . . . N1B Ir1 C14B C9B -4.4(6) no . . . . N1B Ir1 C14B C13B 176.1(9) no . . . . C14B Ir1 N1B C7B 5.9(6) no . . . . C14B Ir1 N1B C8B -169.0(7) no . . . . N1B Ir1 C14C C9C -99.5(7) no . . . . N1B Ir1 C14C C13C 81.6(8) no . . . . C14C Ir1 N1B C7B -86.3(6) no . . . . C14C Ir1 N1B C8B 98.8(7) no . . . . N1C Ir1 C14A C9A -82.8(6) no . . . . N1C Ir1 C14A C13A 95.8(8) no . . . . C14A Ir1 N1C C7C -86.9(6) no . . . . C14A Ir1 N1C C8C 104.2(7) no . . . . N1C Ir1 C14C C9C -8.6(6) no . . . . N1C Ir1 C14C C13C 172.5(9) no . . . . C14C Ir1 N1C C7C 3.4(6) no . . . . C14C Ir1 N1C C8C -165.5(8) no . . . . C14A Ir1 C14B C9B -177.2(6) no . . . . C14A Ir1 C14B C13B 3.3(9) no . . . . C14B Ir1 C14A C9A 104.3(6) no . . . . C14B Ir1 C14A C13A -77.1(8) no . . . . C14A Ir1 C14C C9C 85.0(7) no . . . . C14A Ir1 C14C C13C -93.9(8) no . . . . C14C Ir1 C14A C9A -162.4(6) no . . . . C14C Ir1 C14A C13A 16.2(8) no . . . . C14B Ir1 C14C C9C 179.8(7) no . . . . C14B Ir1 C14C C13C 0.9(9) no . . . . C14C Ir1 C14B C9B 91.6(7) no . . . . C14C Ir1 C14B C13B -87.9(9) no . . . . N1D Ir2 N1E C7E 169.7(6) no . . . . N1D Ir2 N1E C8E -18.7(8) no . . . . N1E Ir2 N1D C7D -88.9(6) no . . . . N1E Ir2 N1D C8D 75.8(6) no . . . . N1D Ir2 N1F C7F -83.1(6) no . . . . N1D Ir2 N1F C8F 80.9(7) no . . . . N1F Ir2 N1D C7D 177.0(5) no . . . . N1F Ir2 N1D C8D -18.2(6) no . . . . N1D Ir2 C14D C9D -0.7(6) no . . . . N1D Ir2 C14D C13D -179.1(9) no . . . . C14D Ir2 N1D C7D 5.3(5) no . . . . C14D Ir2 N1D C8D 170.0(7) no . . . . N1D Ir2 C14F C9F 82.1(7) no . . . . N1D Ir2 C14F C13F -93.2(9) no . . . . C14F Ir2 N1D C7D 97.5(6) no . . . . C14F Ir2 N1D C8D -97.8(7) no . . . . N1E Ir2 N1F C7F -174.3(6) no . . . . N1E Ir2 N1F C8F -10.2(7) no . . . . N1F Ir2 N1E C7E -101.1(6) no . . . . N1F Ir2 N1E C8E 70.6(8) no . . . . N1E Ir2 C14D C9D 89.8(6) no . . . . N1E Ir2 C14D C13D -88.5(8) no . . . . C14D Ir2 N1E C7E 89.0(7) no . . . . C14D Ir2 N1E C8E -99.4(8) no . . . . N1E Ir2 C14E C9E 4.3(7) no . . . . N1E Ir2 C14E C13E -175.2(10) no . . . . C14E Ir2 N1E C7E -4.0(6) no . . . . C14E Ir2 N1E C8E 167.7(8) no . . . . N1F Ir2 C14E C9E 97.0(7) no . . . . N1F Ir2 C14E C13E -82.5(9) no . . . . C14E Ir2 N1F C7F 106.0(6) no . . . . C14E Ir2 N1F C8F -89.9(7) no . . . . N1F Ir2 C14F C9F -6.8(7) no . . . . N1F Ir2 C14F C13F 177.9(9) no . . . . C14F Ir2 N1F C7F 8.6(6) no . . . . C14F Ir2 N1F C8F 172.7(8) no . . . . C14D Ir2 C14E C9E -89.4(7) no . . . . C14D Ir2 C14E C13E 91.0(9) no . . . . C14E Ir2 C14D C9D 169.3(6) no . . . . C14E Ir2 C14D C13D -9.1(9) no . . . . C14D Ir2 C14F C9F 162.8(7) no . . . . C14D Ir2 C14F C13F -12.5(9) no . . . . C14F Ir2 C14D C9D -91.9(6) no . . . . C14F Ir2 C14D C13D 89.7(9) no . . . . C14E Ir2 C14F C9F -103.1(7) no . . . . C14E Ir2 C14F C13F 81.6(9) no . . . . C14F Ir2 C14E C9E 177.6(7) no . . . . C14F Ir2 C14E C13E -2.0(10) no . . . . C1A O1A C3A C4A 174.6(9) no . . . . C3A O1A C1A C2A 73.9(11) no . . . . C3A O1A C1A C2C -162.0(9) no . . . . C1B O1B C3B C4B 177.3(8) no . . . . C3B O1B C1B C2A -167.6(8) no . . . . C3B O1B C1B C2B 69.3(12) no . . . . C1C O1C C3C C4C 174.5(7) no . . . . C3C O1C C1C C2B -168.7(7) no . . . . C3C O1C C1C C2C 66.9(11) no . . . . C1D O1D C3D C4D -175.8(8) no . . . . C3D O1D C1D C2D 174.4(8) no . . . . C3D O1D C1D C2F -61.3(12) no . . . . C1E O1E C3E C4E -175.1(7) no . . . . C3E O1E C1E C2D -67.0(11) no . . . . C3E O1E C1E C2E 169.9(7) no . . . . C1F O1F C3F C4F -170.0(7) no . . . . C3F O1F C1F C2E -74.7(11) no . . . . C3F O1F C1F C2F 164.3(7) no . . . . Ir1 N1A C7A C6A -163.6(6) no . . . . Ir1 N1A C7A C9A 12.0(10) no . . . . Ir1 N1A C8A C4A 155.9(6) no . . . . C7A N1A C8A C4A -5.5(13) no . . . . C8A N1A C7A C6A 0.0(12) no . . . . C8A N1A C7A C9A 175.7(7) no . . . . Ir1 N1B C7B C6B 179.8(6) no . . . . Ir1 N1B C7B C9B -5.9(10) no . . . . Ir1 N1B C8B C4B 174.1(6) no . . . . C7B N1B C8B C4B -0.5(14) no . . . . C8B N1B C7B C6B -5.0(14) no . . . . C8B N1B C7B C9B 169.3(8) no . . . . Ir1 N1C C7C C6C -171.5(6) no . . . . Ir1 N1C C7C C9C 2.3(11) no . . . . Ir1 N1C C8C C4C 165.3(6) no . . . . C7C N1C C8C C4C -3.1(16) no . . . . C8C N1C C7C C6C -1.9(15) no . . . . C8C N1C C7C C9C 171.9(9) no . . . . Ir2 N1D C7D C6D 168.7(6) no . . . . Ir2 N1D C7D C9D -8.6(9) no . . . . Ir2 N1D C8D C4D -159.7(6) no . . . . C7D N1D C8D C4D 4.3(14) no . . . . C8D N1D C7D C6D 3.2(13) no . . . . C8D N1D C7D C9D -174.1(8) no . . . . Ir2 N1E C7E C6E 177.3(7) no . . . . Ir2 N1E C7E C9E 2.7(12) no . . . . Ir2 N1E C8E C4E -169.0(7) no . . . . C7E N1E C8E C4E 2.5(16) no . . . . C8E N1E C7E C6E 5.0(15) no . . . . C8E N1E C7E C9E -169.6(9) no . . . . Ir2 N1F C7F C6F 164.5(7) no . . . . Ir2 N1F C7F C9F -8.8(11) no . . . . Ir2 N1F C8F C4F -159.8(7) no . . . . C7F N1F C8F C4F 3.5(16) no . . . . C8F N1F C7F C6F -0.4(16) no . . . . C8F N1F C7F C9F -173.7(9) no . . . . O1A C1A C2A C1B 70.4(11) no . . . . O1A C1A C2C C1C -74.3(12) no . . . . C2A C1A C2C C1C 52.6(12) no . . . . C2C C1A C2A C1B -51.6(12) no . . . . O1B C1B C2A C1A -76.2(11) no . . . . O1B C1B C2B C1C 73.1(13) no . . . . C2A C1B C2B C1C -48.4(13) no . . . . C2B C1B C2A C1A 48.7(12) no . . . . O1C C1C C2B C1B -76.2(11) no . . . . O1C C1C C2C C1A 70.6(13) no . . . . C2B C1C C2C C1A -52.0(12) no . . . . C2C C1C C2B C1B 50.2(13) no . . . . O1D C1D C2D C1E 76.3(12) no . . . . O1D C1D C2F C1F -68.1(11) no . . . . C2D C1D C2F C1F 53.5(13) no . . . . C2F C1D C2D C1E -50.8(13) no . . . . O1E C1E C2D C1D -71.6(13) no . . . . O1E C1E C2E C1F 75.6(11) no . . . . C2D C1E C2E C1F -48.9(13) no . . . . C2E C1E C2D C1D 48.6(14) no . . . . O1F C1F C2E C1E -70.5(13) no . . . . O1F C1F C2F C1D 72.2(11) no . . . . C2E C1F C2F C1D -52.0(12) no . . . . C2F C1F C2E C1E 50.1(13) no . . . . O1A C3A C4A C5A -96.9(11) no . . . . O1A C3A C4A C8A 74.1(11) no . . . . O1B C3B C4B C5B -115.6(11) no . . . . O1B C3B C4B C8B 58.9(11) no . . . . O1C C3C C4C C5C -104.8(10) no . . . . O1C C3C C4C C8C 66.5(11) no . . . . O1D C3D C4D C5D 89.4(10) no . . . . O1D C3D C4D C8D -79.6(10) no . . . . O1E C3E C4E C5E 107.9(10) no . . . . O1E C3E C4E C8E -66.7(12) no . . . . O1F C3F C4F C5F 90.9(13) no . . . . O1F C3F C4F C8F -75.4(10) no . . . . C3A C4A C5A C6A 168.4(9) no . . . . C3A C4A C8A N1A -164.9(8) no . . . . C5A C4A C8A N1A 6.9(14) no . . . . C8A C4A C5A C6A -2.9(14) no . . . . C3B C4B C5B C6B 168.4(9) no . . . . C3B C4B C8B N1B -168.9(8) no . . . . C5B C4B C8B N1B 6.1(14) no . . . . C8B C4B C5B C6B -6.0(14) no . . . . C3C C4C C5C C6C 170.2(10) no . . . . C3C C4C C8C N1C -167.6(10) no . . . . C5C C4C C8C N1C 4.7(16) no . . . . C8C C4C C5C C6C -1.2(16) no . . . . C3D C4D C5D C6D -168.9(8) no . . . . C3D C4D C8D N1D 163.9(8) no . . . . C5D C4D C8D N1D -6.0(14) no . . . . C8D C4D C5D C6D 0.5(13) no . . . . C3E C4E C5E C6E -171.9(10) no . . . . C3E C4E C8E N1E 168.8(10) no . . . . C5E C4E C8E N1E -6.4(17) no . . . . C8E C4E C5E C6E 3.0(16) no . . . . C3F C4F C5F C6F -165.3(10) no . . . . C3F C4F C8F N1F 164.0(10) no . . . . C5F C4F C8F N1F -3.7(17) no . . . . C8F C4F C5F C6F 0.9(16) no . . . . C4A C5A C6A C7A -2.1(15) no . . . . C4B C5B C6B C7B 0.8(15) no . . . . C4C C5C C6C C7C -3.4(17) no . . . . C4D C5D C6D C7D 6.5(14) no . . . . C4E C5E C6E C7E 3.8(17) no . . . . C4F C5F C6F C7F 1.9(17) no . . . . C5A C6A C7A N1A 3.7(14) no . . . . C5A C6A C7A C9A -171.5(9) no . . . . C5B C6B C7B N1B 5.0(15) no . . . . C5B C6B C7B C9B -168.6(9) no . . . . C5C C6C C7C N1C 5.1(16) no . . . . C5C C6C C7C C9C -168.0(10) no . . . . C5D C6D C7D N1D -8.5(14) no . . . . C5D C6D C7D C9D 168.5(9) no . . . . C5E C6E C7E N1E -8.1(17) no . . . . C5E C6E C7E C9E 165.9(10) no . . . . C5F C6F C7F N1F -2.2(16) no . . . . C5F C6F C7F C9F 170.2(10) no . . . . N1A C7A C9A C10A 173.3(8) no . . . . N1A C7A C9A C14A -7.0(12) no . . . . C6A C7A C9A C10A -11.3(14) no . . . . C6A C7A C9A C14A 168.4(8) no . . . . N1B C7B C9B C10B -175.9(8) no . . . . N1B C7B C9B C14B 2.2(13) no . . . . C6B C7B C9B C10B -2.0(17) no . . . . C6B C7B C9B C14B 176.1(9) no . . . . N1C C7C C9C C10C 177.5(9) no . . . . N1C C7C C9C C14C -9.9(13) no . . . . C6C C7C C9C C10C -9.1(17) no . . . . C6C C7C C9C C14C 163.5(10) no . . . . N1D C7D C9D C10D -172.2(8) no . . . . N1D C7D C9D C14D 8.3(12) no . . . . C6D C7D C9D C10D 10.7(15) no . . . . C6D C7D C9D C14D -168.8(9) no . . . . N1E C7E C9E C10E 177.1(9) no . . . . N1E C7E C9E C14E 1.0(14) no . . . . C6E C7E C9E C10E 2.8(18) no . . . . C6E C7E C9E C14E -173.3(10) no . . . . N1F C7F C9F C10F -177.2(9) no . . . . N1F C7F C9F C14F 3.2(14) no . . . . C6F C7F C9F C10F 10.0(18) no . . . . C6F C7F C9F C14F -169.7(10) no . . . . C7A C9A C10A C11A 178.4(8) no . . . . C7A C9A C14A Ir1 -1.8(11) no . . . . C7A C9A C14A C13A 179.4(8) no . . . . C10A C9A C14A Ir1 177.9(7) no . . . . C10A C9A C14A C13A -0.9(13) no . . . . C14A C9A C10A C11A -1.3(14) no . . . . C7B C9B C10B C11B 176.5(9) no . . . . C7B C9B C14B Ir1 2.7(12) no . . . . C7B C9B C14B C13B -177.8(8) no . . . . C10B C9B C14B Ir1 -179.1(8) no . . . . C10B C9B C14B C13B 0.5(14) no . . . . C14B C9B C10B C11B -1.6(15) no . . . . C7C C9C C10C C11C 167.0(9) no . . . . C7C C9C C14C Ir1 12.8(12) no . . . . C7C C9C C14C C13C -168.2(8) no . . . . C10C C9C C14C Ir1 -174.4(8) no . . . . C10C C9C C14C C13C 4.6(15) no . . . . C14C C9C C10C C11C -5.4(16) no . . . . C7D C9D C10D C11D -177.8(9) no . . . . C7D C9D C14D Ir2 -3.7(12) no . . . . C7D C9D C14D C13D 174.9(8) no . . . . C10D C9D C14D Ir2 176.8(8) no . . . . C10D C9D C14D C13D -4.6(14) no . . . . C14D C9D C10D C11D 1.6(15) no . . . . C7E C9E C10E C11E -173.1(10) no . . . . C7E C9E C14E Ir2 -4.3(14) no . . . . C7E C9E C14E C13E 175.2(9) no . . . . C10E C9E C14E Ir2 179.5(9) no . . . . C10E C9E C14E C13E -0.9(16) no . . . . C14E C9E C10E C11E 2.8(17) no . . . . C7F C9F C10F C11F -178.4(9) no . . . . C7F C9F C14F Ir2 4.2(13) no . . . . C7F C9F C14F C13F 180.0(9) no . . . . C10F C9F C14F Ir2 -175.4(9) no . . . . C10F C9F C14F C13F 0.3(16) no . . . . C14F C9F C10F C11F 1.2(16) no . . . . C9A C10A C11A C12A 2.7(14) no . . . . C9B C10B C11B C12B 2.1(15) no . . . . C9C C10C C11C C12C 1.9(16) no . . . . C9D C10D C11D C12D -0.1(15) no . . . . C9E C10E C11E C12E -3.3(17) no . . . . C9F C10F C11F C12F -2.8(16) no . . . . C10A C11A C12A C13A -1.9(15) no . . . . C10B C11B C12B C13B -1.5(15) no . . . . C10C C11C C12C C13C 2.2(16) no . . . . C10D C11D C12D C13D 1.6(15) no . . . . C10E C11E C12E C13E 1.9(17) no . . . . C10F C11F C12F C13F 2.8(17) no . . . . C11A C12A C13A C14A -0.3(15) no . . . . C11B C12B C13B C14B 0.5(15) no . . . . C11C C12C C13C C14C -2.8(16) no . . . . C11D C12D C13D C14D -5.0(15) no . . . . C11E C12E C13E C14E 0.1(17) no . . . . C11F C12F C13F C14F -1.1(16) no . . . . C12A C13A C14A Ir1 -176.9(8) no . . . . C12A C13A C14A C9A 1.7(14) no . . . . C12B C13B C14B Ir1 179.5(8) no . . . . C12B C13B C14B C9B 0.0(15) no . . . . C12C C13C C14C Ir1 178.3(8) no . . . . C12C C13C C14C C9C -0.6(15) no . . . . C12D C13D C14D Ir2 -175.4(8) no . . . . C12D C13D C14D C9D 6.3(14) no . . . . C12E C13E C14E Ir2 179.0(9) no . . . . C12E C13E C14E C9E -0.6(16) no . . . . C12F C13F C14F Ir2 174.8(9) no . . . . C12F C13F C14F C9F -0.4(16) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1A O1B 3.078(12) no . . O1A O1C 2.976(10) no . . O1A C1B 3.200(16) no . . O1A C1C 3.063(13) no . . O1A C3C 3.489(12) no . . O1A C5A 3.255(14) no . . O1A C8A 2.973(14) no . . O1B O1C 3.074(11) no . . O1B C1A 3.125(15) no . . O1B C1C 3.204(15) no . . O1B C5B 3.406(14) no . . O1B C8B 2.820(14) no . . O1C C1A 3.145(13) no . . O1C C1B 3.113(15) no . . O1C C5C 3.348(14) no . . O1C C8C 2.923(13) no . . O1D O1E 3.013(10) no . . O1D O1F 3.017(12) no . . O1D C1E 3.086(14) no . . O1D C1F 3.187(15) no . . O1D C3E 3.519(12) no . . O1D C5D 3.219(15) no . . O1D C8D 3.066(14) no . . O1E O1F 3.038(10) no . . O1E C1D 3.179(13) no . . O1E C1F 3.115(14) no . . O1E C5E 3.365(13) no . . O1E C8E 2.912(14) no . . O1F C1D 3.092(15) no . . O1F C1E 3.199(15) no . . O1F C3D 3.414(14) no . . O1F C5F 3.233(14) no . . O1F C8F 3.003(14) no . . N1A C5A 2.779(15) no . . N1A C8C 3.133(12) no . . N1B C5B 2.754(15) no . . N1B C8A 3.216(14) no . . N1B C8C 3.595(14) no . . N1C C5C 2.765(13) no . . N1C C7A 3.549(12) no . . N1C C8B 3.212(15) no . . N1D C5D 2.756(16) no . . N1D C7F 3.554(15) no . . N1D C8E 3.163(13) no . . N1D C9F 3.570(15) no . . N1E C5E 2.777(13) no . . N1E C8F 3.205(14) no . . N1F C5F 2.750(14) no . . N1F C8D 3.063(15) no . . C1A C2B 2.967(18) no . . C1B C2C 2.996(19) no . . C1C C2A 2.976(16) no . . C1D C2E 2.970(17) no . . C1E C2F 2.975(15) no . . C1F C2D 3.006(18) no . . C2A C3A 3.131(17) no . . C2B C3B 3.069(18) no . . C2C C3C 3.043(16) no . . C2D C3E 3.057(16) no . . C2E C3F 3.153(17) no . . C2F C3D 3.039(17) no . . C4A C7A 2.796(16) no . . C4B C7B 2.764(15) no . . C4C C7C 2.773(15) no . . C4D C7D 2.781(15) no . . C4E C7E 2.805(16) no . . C4F C7F 2.769(17) no . . C6A C8A 2.712(16) no . . C6A C10A 3.043(16) no . . C6B C8B 2.697(16) no . . C6B C10B 3.042(15) no . . C6C C8C 2.707(14) no . . C6C C10C 3.052(17) no . . C6D C8D 2.690(16) no . . C6D C10D 3.043(16) no . . C6E C8E 2.703(14) no . . C6E C10E 3.025(16) no . . C6F C8F 2.726(14) no . . C6F C10F 3.028(16) no . . C7F C8D 3.539(17) no . . C8A C8B 3.378(15) no . . C8A C8C 3.348(13) no . . C8B C8C 3.308(16) no . . C8C C9C 3.599(15) no . . C8D C8E 3.338(13) no . . C8D C8F 3.318(16) no . . C8D C9D 3.583(16) no . . C8E C8F 3.392(16) no . . C9A C12A 2.745(16) no . . C9B C12B 2.776(15) no . . C9C C12C 2.771(16) no . . C9C C14A 3.529(13) no . . C9D C12D 2.786(16) no . . C9E C12E 2.787(17) no . . C9F C12F 2.775(17) no . . C10A C13A 2.776(16) no . . C10B C13B 2.760(17) no . . C10C C13C 2.781(15) no . . C10D C13D 2.765(16) no . . C10E C13E 2.799(14) no . . C10F C13F 2.813(16) no . . C11A C14A 2.806(16) no . . C11B C14B 2.809(15) no . . C11C C14C 2.822(14) no . . C11D C14D 2.841(17) no . . C11E C14E 2.813(15) no . . C11F C14F 2.791(14) no . . C13A C13B 3.573(15) no . . C13A C14C 3.115(15) no . . C13B C14A 3.218(15) no . . C13C C14B 3.152(14) no . . C13D C13F 3.597(14) no . . C13D C14E 3.200(16) no . . C13E C14F 3.335(14) no . . C13F C14D 3.132(15) no . . O1E C10A 3.500(13) no . 1_455 N1B C5D 3.593(13) no . . N1C C5C 3.380(15) no . 3_675 N1C C6C 3.513(15) no . 3_675 N1F C11B 3.494(15) no . 2_545 C2B C12C 3.539(16) no . 1_545 C2E C11A 3.585(14) no . 1_455 C4B C6D 3.577(14) no . . C4C C6C 3.397(16) no . 3_675 C4C C7C 3.417(15) no . 3_675 C4E C4E 3.532(17) no . 3_575 C4E C8E 3.587(16) no . 3_575 C5A C9E 3.597(17) no . 1_655 C5A C10E 3.464(17) no . 1_655 C5C N1C 3.380(15) no . 3_675 C5C C6C 3.572(15) no . 3_675 C5C C7C 3.314(16) no . 3_675 C5C C14A 3.597(15) no . 3_675 C5D N1B 3.593(13) no . . C5D C7C 3.520(17) no . . C5D C8B 3.321(15) no . . C5D C9C 3.404(16) no . . C6C N1C 3.513(15) no . 3_675 C6C C4C 3.397(16) no . 3_675 C6C C5C 3.572(15) no . 3_675 C6C C8C 3.306(16) no . 3_675 C6D C4B 3.577(14) no . . C6D C8B 3.307(13) no . . C7C C4C 3.417(15) no . 3_675 C7C C5C 3.314(16) no . 3_675 C7C C5D 3.520(17) no . . C7F C10B 3.400(16) no . 2_545 C7F C11B 3.312(16) no . 2_545 C8B C5D 3.321(15) no . . C8B C6D 3.307(13) no . . C8C C6C 3.306(16) no . 3_675 C8E C4E 3.587(16) no . 3_575 C9B C21 3.456(18) no . . C9C C5D 3.404(16) no . . C9E C5A 3.597(17) no . 1_455 C9F C10B 3.392(16) no . 2_545 C10A O1E 3.500(13) no . 1_655 C10B C7F 3.400(16) no . 2_555 C10B C9F 3.392(16) no . 2_555 C10B C10F 3.583(15) no . 2_555 C10E C5A 3.464(17) no . 1_455 C10F C10B 3.583(15) no . 2_545 C11A C2E 3.585(14) no . 1_655 C11B N1F 3.494(15) no . 2_555 C11B C7F 3.312(16) no . 2_555 C11D C11E 3.561(17) no . 3_565 C11E C11D 3.561(17) no . 3_565 C12C C2B 3.539(16) no . 1_565 C13B C21 3.480(19) no . . C14A C5C 3.597(15) no . 3_675 C14B C21 3.405(18) no . . C21 C9B 3.456(18) no . . C21 C13B 3.480(19) no . . C21 C14B 3.405(18) no . . Ir1 H8A 3.1853 no . . Ir1 H8B 3.1721 no . . Ir1 H8C 3.1426 no . . Ir1 H13A 3.1996 no . . Ir1 H13B 3.1794 no . . Ir1 H13C 3.2200 no . . Ir2 H8D 3.1187 no . . Ir2 H8E 3.1430 no . . Ir2 H8F 3.1431 no . . Ir2 H13D 3.1969 no . . Ir2 H13E 3.2017 no . . Ir2 H13F 3.2292 no . . O1A H2A 3.3195 no . . O1A H2B 2.6726 no . . O1A H2E 3.2184 no . . O1A H2F 2.4810 no . . O1A H3F 3.0411 no . . O1A H5A 3.4761 no . . O1A H8A 3.0260 no . . O1A H8C 3.0649 no . . O1B H2A 3.2259 no . . O1B H2B 2.4833 no . . O1B H2C 3.3005 no . . O1B H2D 2.6221 no . . O1B H3B 3.3128 no . . O1B H8A 3.3783 no . . O1B H8B 2.7231 no . . O1C H2C 3.1885 no . . O1C H2D 2.4524 no . . O1C H2E 3.2903 no . . O1C H2F 2.6403 no . . O1C H3D 3.2388 no . . O1C H5C 3.5959 no . . O1C H8B 3.0375 no . . O1C H8C 2.8854 no . . O1D H2G 2.4374 no . . O1D H2H 3.1942 no . . O1D H2K 3.3203 no . . O1D H2L 2.6850 no . . O1D H3I 3.0661 no . . O1D H5D 3.3949 no . . O1D H8D 3.1574 no . . O1D H8E 3.1292 no . . O1E H2G 2.6419 no . . O1E H2H 3.3145 no . . O1E H2I 2.4501 no . . O1E H2J 3.2074 no . . O1E H3K 3.2590 no . . O1E H8E 2.8775 no . . O1E H8F 3.4334 no . . O1F H2I 2.6555 no . . O1F H2J 3.3130 no . . O1F H2K 3.2470 no . . O1F H2L 2.5327 no . . O1F H3G 2.8928 no . . O1F H5F 3.4350 no . . O1F H8D 3.2362 no . . O1F H8F 3.0527 no . . N1A H6A 3.2590 no . . N1A H8B 3.5747 no . . N1A H8C 2.5622 no . . N1B H6B 3.2150 no . . N1B H8A 2.6645 no . . N1B H8C 3.5778 no . . N1C H6C 3.2549 no . . N1C H8B 2.6583 no . . N1D H6D 3.2224 no . . N1D H8E 2.5774 no . . N1E H6E 3.2456 no . . N1E H8F 2.6414 no . . N1F H6F 3.2568 no . . N1F H8D 2.4680 no . . C1A H1B 3.4148 no . . C1A H1C 3.3954 no . . C1A H2C 3.3650 no . . C1A H3A 2.6031 no . . C1A H3B 2.6783 no . . C1A H3F 3.5384 no . . C1B H1A 3.4115 no . . C1B H1C 3.4111 no . . C1B H2E 3.3519 no . . C1B H3C 2.6353 no . . C1B H3D 2.6730 no . . C1C H1A 3.3973 no . . C1C H1B 3.4093 no . . C1C H2A 3.3598 no . . C1C H3E 2.5928 no . . C1C H3F 2.6668 no . . C1D H1E 3.4001 no . . C1D H1F 3.4246 no . . C1D H2J 3.3589 no . . C1D H3G 2.6860 no . . C1D H3H 2.6283 no . . C1D H3I 3.5668 no . . C1E H1D 3.4007 no . . C1E H1F 3.4293 no . . C1E H2K 3.3202 no . . C1E H3I 2.7002 no . . C1E H3J 2.6323 no . . C1F H1D 3.4224 no . . C1F H1E 3.4339 no . . C1F H2H 3.3992 no . . C1F H3G 3.4366 no . . C1F H3K 2.7296 no . . C1F H3L 2.5949 no . . C2A H2C 2.8125 no . . C2A H2D 3.3649 no . . C2A H2E 2.7841 no . . C2A H2F 3.3777 no . . C2A H3A 3.4652 no . . C2A H3B 2.8893 no . . C2B H2A 2.8095 no . . C2B H2B 3.3690 no . . C2B H2E 2.7832 no . . C2B H2F 3.3629 no . . C2B H3C 3.4182 no . . C2B H3D 2.7843 no . . C2C H2A 2.7915 no . . C2C H2B 3.3728 no . . C2C H2C 2.7906 no . . C2C H2D 3.3616 no . . C2C H3E 3.3458 no . . C2C H3F 2.7779 no . . C2D H2I 3.3702 no . . C2D H2J 2.8127 no . . C2D H2K 2.7583 no . . C2D H2L 3.3520 no . . C2D H3I 2.7929 no . . C2D H3J 3.3754 no . . C2E H2G 3.3672 no . . C2E H2H 2.8197 no . . C2E H2K 2.7758 no . . C2E H2L 3.3794 no . . C2E H3K 2.9375 no . . C2E H3L 3.4416 no . . C2F H2G 3.3524 no . . C2F H2H 2.7765 no . . C2F H2I 3.3749 no . . C2F H2J 2.7903 no . . C2F H3G 2.7676 no . . C2F H3H 3.3184 no . . C3A H1A 2.5038 no . . C3A H2B 2.8211 no . . C3A H5A 2.7641 no . . C3A H8A 2.6288 no . . C3B H1B 2.5570 no . . C3B H2D 2.7072 no . . C3B H5B 2.7495 no . . C3B H8B 2.5836 no . . C3C H1C 2.5423 no . . C3C H2F 2.7107 no . . C3C H5C 2.7627 no . . C3C H8C 2.6027 no . . C3D H1D 2.6151 no . . C3D H2L 2.7089 no . . C3D H5D 2.7631 no . . C3D H8D 2.6381 no . . C3E H1E 2.5873 no . . C3E H2G 2.7018 no . . C3E H5E 2.7818 no . . C3E H8E 2.6167 no . . C3F H1F 2.5532 no . . C3F H2I 2.8361 no . . C3F H5F 2.7457 no . . C3F H8F 2.6032 no . . C4A H6A 3.2653 no . . C4A H8C 3.0166 no . . C4B H6B 3.2279 no . . C4B H8A 3.4490 no . . C4C H6C 3.2448 no . . C4C H8B 3.1824 no . . C4D H6D 3.2661 no . . C4D H8E 3.0679 no . . C4E H6E 3.2926 no . . C4E H8F 3.3843 no . . C4F H6F 3.2467 no . . C4F H8D 3.0538 no . . C5A H3A 2.6903 no . . C5A H3B 3.3084 no . . C5A H8A 3.2311 no . . C5A H8C 3.4923 no . . C5B H3C 2.6520 no . . C5B H3D 3.1923 no . . C5B H8B 3.2138 no . . C5C H3E 2.6757 no . . C5C H3F 3.2574 no . . C5C H8C 3.2272 no . . C5D H3G 3.3195 no . . C5D H3H 2.6948 no . . C5D H8D 3.2351 no . . C5D H8E 3.5908 no . . C5E H3I 3.2778 no . . C5E H3J 2.6886 no . . C5E H8E 3.2160 no . . C5F H3K 3.2880 no . . C5F H3L 2.6985 no . . C5F H8D 3.3814 no . . C5F H8F 3.2257 no . . C6A H8C 3.5374 no . . C6A H10A 2.7514 no . . C6B H10B 2.7663 no . . C6C H10C 2.7880 no . . C6D H10D 2.7703 no . . C6E H10E 2.7468 no . . C6F H8D 3.3353 no . . C6F H10F 2.7598 no . . C7A H5A 3.2641 no . . C7A H8A 3.1779 no . . C7A H8C 3.0787 no . . C7A H10A 2.6887 no . . C7B H5B 3.2458 no . . C7B H8A 3.3540 no . . C7B H8B 3.1891 no . . C7B H10B 2.7045 no . . C7C H5C 3.2604 no . . C7C H8B 3.4300 no . . C7C H8C 3.1600 no . . C7C H10C 2.7006 no . . C7D H5D 3.2470 no . . C7D H8D 3.1563 no . . C7D H8E 3.1427 no . . C7D H10D 2.7076 no . . C7E H5E 3.2680 no . . C7E H8E 3.1568 no . . C7E H8F 3.2540 no . . C7E H10E 2.7106 no . . C7F H5F 3.2299 no . . C7F H8D 2.8824 no . . C7F H8F 3.1929 no . . C7F H10F 2.7075 no . . C8A H3A 3.3115 no . . C8A H3B 2.6794 no . . C8A H5A 3.2432 no . . C8A H8B 3.3028 no . . C8A H8C 2.5520 no . . C8B H3C 3.2991 no . . C8B H3D 2.7176 no . . C8B H5B 3.2304 no . . C8B H8A 2.7063 no . . C8B H8C 3.2966 no . . C8C H3E 3.3129 no . . C8C H3F 2.6912 no . . C8C H5C 3.2440 no . . C8C H8A 3.5711 no . . C8C H8B 2.5095 no . . C8D H3G 2.6495 no . . C8D H3H 3.2980 no . . C8D H5D 3.2498 no . . C8D H8E 2.5496 no . . C8D H8F 3.5484 no . . C8E H3I 2.7237 no . . C8E H3J 3.3177 no . . C8E H5E 3.2295 no . . C8E H8D 3.4889 no . . C8E H8F 2.7122 no . . C8F H3K 2.6228 no . . C8F H3L 3.2977 no . . C8F H5F 3.2395 no . . C8F H8D 2.5760 no . . C8F H8E 3.3813 no . . C9A H6A 2.7622 no . . C9A H11A 3.2522 no . . C9A H13A 3.2541 no . . C9A H13B 3.4271 no . . C9B H6B 2.7198 no . . C9B H11B 3.2515 no . . C9B H13B 3.2667 no . . C9B H13C 3.1007 no . . C9C H6C 2.7799 no . . C9C H11C 3.2617 no . . C9C H13A 3.1970 no . . C9C H13C 3.2749 no . . C9D H6D 2.7383 no . . C9D H11D 3.2992 no . . C9D H13D 3.2437 no . . C9D H13F 3.3131 no . . C9E H6E 2.7686 no . . C9E H11E 3.2572 no . . C9E H13D 3.1967 no . . C9E H13E 3.2648 no . . C9F H6F 2.7439 no . . C9F H8D 3.5804 no . . C9F H11F 3.2381 no . . C9F H13E 3.5359 no . . C9F H13F 3.2949 no . . C10A H6A 2.7801 no . . C10A H12A 3.2377 no . . C10B H6B 2.7799 no . . C10B H12B 3.2366 no . . C10C H6C 2.8021 no . . C10C H12C 3.2366 no . . C10D H6D 2.7744 no . . C10D H12D 3.2525 no . . C10E H6E 2.7743 no . . C10E H12E 3.2723 no . . C10F H6F 2.7645 no . . C10F H12F 3.2530 no . . C11A H13A 3.2824 no . . C11B H13B 3.2624 no . . C11C H13C 3.2784 no . . C11D H13D 3.2645 no . . C11E H13E 3.2644 no . . C11F H13F 3.2542 no . . C12A H10A 3.2426 no . . C12B H10B 3.2331 no . . C12C H10C 3.2380 no . . C12D H10D 3.2512 no . . C12D H13F 3.5388 no . . C12E H10E 3.2749 no . . C12F H10F 3.2543 no . . C13A H11A 3.2885 no . . C13A H13B 2.8711 no . . C13B H11B 3.2732 no . . C13B H13A 3.5391 no . . C13B H13C 2.9971 no . . C13C H11C 3.2845 no . . C13C H13A 2.9097 no . . C13D H11D 3.2803 no . . C13D H13F 2.8673 no . . C13E H11E 3.2673 no . . C13E H13D 3.0516 no . . C13F H11F 3.2534 no . . C13F H13E 3.1250 no . . C14A H10A 3.2990 no . . C14A H12A 3.2388 no . . C14A H13B 2.7044 no . . C14B H10B 3.3129 no . . C14B H12B 3.2609 no . . C14B H13C 2.6535 no . . C14C H10C 3.2993 no . . C14C H12C 3.2906 no . . C14C H13A 2.6493 no . . C14D H10D 3.3317 no . . C14D H12D 3.2721 no . . C14D H13F 2.6673 no . . C14E H10E 3.3320 no . . C14E H12E 3.2955 no . . C14E H13D 2.7002 no . . C14F H10F 3.3163 no . . C14F H12F 3.3021 no . . C14F H13E 2.8375 no . . H1A H2A 2.2913 no . . H1A H2B 2.4129 no . . H1A H2E 2.2926 no . . H1A H2F 2.4035 no . . H1A H3A 2.3113 no . . H1A H3B 2.8502 no . . H1B H2A 2.2776 no . . H1B H2B 2.4218 no . . H1B H2C 2.2819 no . . H1B H2D 2.4292 no . . H1B H3C 2.3808 no . . H1B H3D 2.8842 no . . H1C H2C 2.2571 no . . H1C H2D 2.3944 no . . H1C H2E 2.2954 no . . H1C H2F 2.4115 no . . H1C H3E 2.3454 no . . H1C H3F 2.9126 no . . H1D H2G 2.3909 no . . H1D H2H 2.2611 no . . H1D H2K 2.2897 no . . H1D H2L 2.3890 no . . H1D H3G 2.9957 no . . H1D H3H 2.4339 no . . H1E H2G 2.4302 no . . H1E H2H 2.2952 no . . H1E H2I 2.4043 no . . H1E H2J 2.2708 no . . H1E H3I 2.9551 no . . H1E H3J 2.4028 no . . H1F H2I 2.4406 no . . H1F H2J 2.3102 no . . H1F H2K 2.3222 no . . H1F H2L 2.4317 no . . H1F H3K 2.9392 no . . H1F H3L 2.3279 no . . H2A H2C 2.7373 no . . H2A H2E 2.6824 no . . H2B H3A 3.1592 no . . H2B H3B 2.3051 no . . H2C H2E 2.6914 no . . H2C H3D 3.5586 no . . H2D H3C 3.0606 no . . H2D H3D 2.1515 no . . H2F H3E 2.9856 no . . H2F H3F 2.1843 no . . H2G H3I 2.1763 no . . H2G H3J 2.9994 no . . H2H H2J 2.7438 no . . H2H H2K 2.6603 no . . H2I H3K 2.3533 no . . H2I H3L 3.1196 no . . H2J H2K 2.6764 no . . H2L H3G 2.2037 no . . H2L H3H 2.9188 no . . H3A H5A 2.5339 no . . H3A H8A 3.5491 no . . H3B H5A 3.5735 no . . H3B H8A 2.4883 no . . H3C H5B 2.5031 no . . H3C H8B 3.5414 no . . H3D H5B 3.4195 no . . H3D H8B 2.5802 no . . H3E H5C 2.5201 no . . H3E H8C 3.5472 no . . H3F H5C 3.5156 no . . H3F H8C 2.5197 no . . H3G H8D 2.4503 no . . H3H H5D 2.5597 no . . H3H H8D 3.5327 no . . H3I H5E 3.5266 no . . H3I H8E 2.5563 no . . H3J H5E 2.5313 no . . H3J H8E 3.5584 no . . H3K H5F 3.5703 no . . H3K H8F 2.4195 no . . H3L H5F 2.5500 no . . H3L H8F 3.5213 no . . H5A H6A 2.3012 no . . H5B H6B 2.3368 no . . H5C H6C 2.3173 no . . H5D H6D 2.3205 no . . H5E H6E 2.3319 no . . H5F H6F 2.3212 no . . H6A H10A 2.2213 no . . H6B H10B 2.2323 no . . H6C H10C 2.2729 no . . H6D H10D 2.2304 no . . H6E H10E 2.2210 no . . H6F H10F 2.2235 no . . H8A H8B 2.8127 no . . H8A H8C 2.8793 no . . H8B H8C 2.5760 no . . H8D H8E 2.8184 no . . H8D H8F 2.9664 no . . H8E H8F 2.8896 no . . H10A H11A 2.3276 no . . H10B H11B 2.3067 no . . H10C H11C 2.3155 no . . H10D H11D 2.3358 no . . H10E H11E 2.3260 no . . H10F H11F 2.3296 no . . H11A H12A 2.3455 no . . H11B H12B 2.3337 no . . H11C H12C 2.3307 no . . H11D H12D 2.3456 no . . H11E H12E 2.3343 no . . H11F H12F 2.2815 no . . H12A H13A 2.3365 no . . H12B H13B 2.3494 no . . H12C H13C 2.3547 no . . H12D H13D 2.3365 no . . H12E H13E 2.3534 no . . H12F H13F 2.3708 no . . H13A H13B 2.9503 no . . H13A H13C 3.1528 no . . H13B H13C 3.2914 no . . H13D H13E 3.2959 no . . H13D H13F 3.1052 no . . H13E H13F 3.2245 no . . Cl1 H1A 3.2322 no . 2_655 Cl1 H3A 3.2874 no . 2_655 Cl1 H12B 3.5414 no . 2_645 Cl1 H12E 3.4099 no . 2_555 Cl1 H13B 3.0194 no . 2_645 Cl2 H2B 3.0780 no . 2_655 Cl2 H3B 3.1353 no . 2_655 Cl2 H3K 3.4640 no . 1_655 Cl2 H3L 3.3800 no . 1_655 Cl2 H12B 3.0048 no . 2_645 O1A H11E 3.4800 no . 1_655 O1C H10D 2.9964 no . . O1E H10A 2.8015 no . 1_455 O1E H11A 3.0386 no . 1_455 N1A H21B 2.8757 no . . N1B H5D 3.4086 no . . N1C H5C 3.3493 no . 3_675 N1C H5D 3.3952 no . . N1C H6C 3.5315 no . 3_675 N1C H6D 3.5346 no . . N1D H3D 3.4402 no . . N1E H3I 3.2856 no . 3_575 N1E H6A 3.5559 no . 1_455 N1F H11B 2.9408 no . 2_545 C1A H11E 3.4976 no . 1_655 C1A H12A 3.3959 no . 1_545 C1B H5F 3.3176 no . 2_545 C1B H12C 3.2051 no . 1_545 C1C H10D 3.5665 no . . C1D H12F 3.4807 no . 1_565 C1E H10A 3.5887 no . 1_455 C1E H11A 2.9381 no . 1_455 C1F H5B 3.2102 no . 2_555 C1F H6B 3.4184 no . 2_555 C2A H5F 3.5833 no . 2_545 C2A H13A 3.5343 no . 1_545 C2B H10D 3.5857 no . . C2B H11C 3.4787 no . 1_545 C2B H12C 3.1914 no . 1_545 C2C H1C 3.3136 no . 3_665 C2C H11E 3.5654 no . 1_655 C2C H12A 3.4367 no . 1_545 C2E H10A 3.5477 no . 1_455 C2E H11A 3.1006 no . 1_455 C2E H12E 3.2439 no . 1_565 C2F H5B 3.0998 no . 2_555 C2F H6B 3.2769 no . 2_555 C2F H12F 3.2200 no . 1_565 C3A H12B 3.5608 no . 2_645 C3A H21A 3.3222 no . 2_645 C3C H10C 3.5185 no . 3_675 C3C H10D 3.5256 no . . C3D H10F 2.9714 no . 2_555 C3D H11F 3.3744 no . 2_555 C3E H10A 3.4438 no . 1_455 C3E H11A 3.5578 no . 1_455 C4A H12B 3.1064 no . 2_645 C4C H6C 3.4176 no . 3_675 C4C H6D 3.2644 no . . C4C H10D 3.5848 no . . C4E H3I 3.4472 no . 3_575 C4E H10A 3.2995 no . 1_455 C5A H11B 3.0618 no . 2_645 C5A H12B 3.1924 no . 2_645 C5B H1F 2.8200 no . 2_545 C5B H2K 3.5173 no . 2_545 C5B H2L 3.4386 no . 2_545 C5C H6D 2.9218 no . . C5C H10D 3.4141 no . . C5D H5E 3.2069 no . 3_575 C5D H8B 3.3348 no . . C5E H3I 3.3070 no . 3_575 C5E H6A 3.3739 no . 1_455 C5E H8E 3.5367 no . 3_575 C5E H10A 3.2503 no . 1_455 C5F H1B 3.4739 no . 2_555 C5F H11F 3.2694 no . 2_555 C5F H12F 3.5695 no . 2_555 C6A H8F 3.2474 no . 1_655 C6B H1F 2.9285 no . 2_545 C6B H2K 3.3053 no . 2_545 C6B H11F 3.5540 no . 2_555 C6C H5D 3.2617 no . . C6C H6D 2.9145 no . . C6D H3D 3.0837 no . . C6D H5E 2.7651 no . 3_575 C6D H8B 3.0531 no . . C6E H3I 3.1721 no . 3_575 C6E H6A 3.1161 no . 1_455 C6E H6C 3.5175 no . 3_575 C6E H10C 3.3419 no . 3_575 C6F H11F 3.4495 no . 2_555 C6F H12F 3.4849 no . 2_555 C6F H13C 3.4840 no . 2_545 C7B H21B 3.4264 no . . C7C H5C 3.4736 no . 3_675 C7C H5D 2.7735 no . . C7C H6D 3.1952 no . . C7D H3D 2.8336 no . . C7D H3J 3.5581 no . 3_575 C7D H5E 3.1927 no . 3_575 C7E H3I 3.2396 no . 3_575 C7E H5A 3.4466 no . 1_455 C7E H6A 3.1415 no . 1_455 C7F H10B 3.2445 no . 2_545 C7F H11B 3.1196 no . 2_545 C8A H21B 2.8057 no . . C8B H5D 3.4075 no . . C8B H6D 3.2952 no . . C8C H6C 3.1395 no . 3_675 C8C H6D 3.5630 no . . C8E H3I 3.3276 no . 3_575 C8F H6A 3.2272 no . 1_455 C8F H11B 3.3560 no . 2_545 C9A H5C 2.8477 no . 3_675 C9B H21A 2.9624 no . . C9B H21B 3.0067 no . . C9C H5D 2.4696 no . . C9D H2D 3.4471 no . . C9D H3D 3.0060 no . . C9D H3J 2.9559 no . 3_575 C9D H5E 3.5704 no . 3_575 C9E H5A 2.8245 no . 1_455 C9E H6A 3.5520 no . 1_455 C9F H10B 2.8753 no . 2_545 C10A H2I 2.9517 no . 1_655 C10A H3K 3.2676 no . 1_655 C10A H5C 2.9422 no . 3_675 C10B H13E 3.3001 no . 2_555 C10B H21A 2.8701 no . . C10B H21B 3.4911 no . . C10C H3F 3.1931 no . 3_675 C10C H5D 2.8433 no . . C10C H6E 2.9514 no . 3_575 C10C H10E 3.1022 no . 3_575 C10D H2D 2.8406 no . . C10D H3D 3.2191 no . . C10D H3J 3.0663 no . 3_575 C10D H11A 3.2177 no . 3_675 C10E H5A 2.7869 no . 1_455 C10E H10C 3.3938 no . 3_575 C10E H11C 3.3305 no . 3_575 C10E H12D 3.2783 no . 3_565 C10F H2L 3.2591 no . 2_545 C10F H3G 2.9650 no . 2_545 C10F H5B 3.5826 no . . C10F H6B 3.1628 no . 2_545 C10F H10B 3.0922 no . 2_545 C11A H1E 3.2578 no . 1_655 C11A H2I 2.8321 no . 1_655 C11A H5C 2.9513 no . 3_675 C11A H10D 3.4417 no . 3_675 C11A H11D 3.2654 no . 3_675 C11B H3A 3.4940 no . 2_655 C11B H5A 3.2618 no . 2_655 C11B H13E 3.5494 no . 2_555 C11B H21A 2.7272 no . . C11C H1D 3.4709 no . . C11C H2C 2.7218 no . 1_565 C11C H3H 3.4363 no . . C11C H5D 3.3375 no . . C11C H6E 3.3981 no . 3_575 C11C H10E 3.1499 no . 3_575 C11D H1E 3.1496 no . 3_575 C11D H2D 3.1600 no . . C11D H3J 3.3701 no . 3_575 C11D H11A 2.9597 no . 3_675 C11D H11E 3.3430 no . 3_565 C11E H3A 3.3231 no . 1_455 C11E H5A 3.0313 no . 1_455 C11E H11D 2.8651 no . 3_565 C11E H12D 3.0697 no . 3_565 C11F H2K 3.4226 no . 1_545 C11F H3C 3.2815 no . . C11F H3G 3.0396 no . 2_545 C11F H6B 2.9661 no . 2_545 C12A H1A 3.2854 no . 1_565 C12A H2E 3.5467 no . 1_565 C12A H3E 3.0631 no . 3_675 C12A H5C 2.9006 no . 3_675 C12A H11D 3.3853 no . 3_675 C12B H3A 3.5983 no . 2_655 C12B H21A 2.6991 no . . C12C H1B 3.2167 no . 1_565 C12C H1D 3.1524 no . . C12C H2A 3.2323 no . 1_565 C12C H2C 2.6722 no . 1_565 C12C H3H 2.8601 no . . C12C H5D 3.5217 no . . C12D H1E 3.1314 no . 3_575 C12D H3J 3.5442 no . 3_575 C12D H13D 3.4114 no . 3_565 C12E H1E 3.4864 no . 1_545 C12E H2J 3.1331 no . 1_545 C12E H3A 3.4242 no . 1_455 C12E H5A 3.3654 no . 1_455 C12E H11B 3.5441 no . 2_545 C12E H11D 3.2076 no . 3_565 C12E H12D 3.1853 no . 3_565 C12F H1D 3.4774 no . 1_545 C12F H2K 2.7772 no . 1_545 C12F H3C 2.9228 no . . C12F H6B 3.3744 no . 2_545 C13A H1A 3.5982 no . 1_565 C13A H2A 3.4925 no . 1_565 C13A H2E 3.5763 no . 1_565 C13A H3E 3.1082 no . 3_675 C13A H5C 2.8335 no . 3_675 C13B H21A 2.7993 no . . C13B H21B 3.4394 no . . C13C H2A 3.1700 no . 1_565 C13C H3H 2.9354 no . . C13C H5D 3.3019 no . . C13C H6F 3.5645 no . 2_555 C13D H3J 3.4136 no . 3_575 C13D H12D 3.4921 no . 3_565 C13E H2J 3.2591 no . 1_545 C13E H5A 3.4218 no . 1_455 C13E H10B 3.1988 no . 2_545 C13E H11B 3.0223 no . 2_545 C13E H12D 3.5225 no . 3_565 C13F H2H 3.4518 no . 1_545 C13F H2K 3.2326 no . 1_545 C13F H3C 3.0833 no . . C13F H3D 3.5659 no . . C14A H5C 2.7975 no . 3_675 C14B H21A 2.9428 no . . C14B H21B 2.9961 no . . C14C H3H 3.5232 no . . C14C H5D 2.7989 no . . C14D H3J 3.2157 no . 3_575 C14E H5A 3.1888 no . 1_455 C14E H11B 3.2320 no . 2_545 C14F H10B 3.3124 no . 2_545 C21 H3A 3.2705 no . 2_655 C21 H3B 3.4409 no . 2_655 C21 H12B 3.5166 no . 2_645 H1A Cl1 3.2322 no . 2_645 H1A C12A 3.2854 no . 1_545 H1A C13A 3.5982 no . 1_545 H1A H11E 2.9548 no . 1_655 H1A H12A 2.5907 no . 1_545 H1A H13A 3.2110 no . 1_545 H1B C5F 3.4739 no . 2_545 H1B C12C 3.2167 no . 1_545 H1B H5F 2.5608 no . 2_545 H1B H12C 2.5424 no . 1_545 H1B H12F 3.2113 no . . H1C C2C 3.3136 no . 3_665 H1C H2E 2.8907 no . 3_665 H1C H2F 2.8306 no . 3_665 H1C H10D 3.4213 no . . H1C H11D 3.2930 no . . H1C H12A 3.5654 no . 3_675 H1D C11C 3.4709 no . . H1D C12C 3.1524 no . . H1D C12F 3.4774 no . 1_565 H1D H11C 3.3305 no . . H1D H12C 2.7147 no . . H1D H12F 2.8230 no . 1_565 H1D H13F 3.3060 no . 1_565 H1E C11A 3.2578 no . 1_455 H1E C11D 3.1496 no . 3_575 H1E C12D 3.1314 no . 3_575 H1E C12E 3.4864 no . 1_565 H1E H11A 2.3772 no . 1_455 H1E H11D 3.2469 no . 3_575 H1E H12D 3.2372 no . 3_575 H1E H12E 3.0298 no . 1_565 H1F C5B 2.8200 no . 2_555 H1F C6B 2.9285 no . 2_555 H1F H5B 2.5763 no . 2_555 H1F H6B 2.7582 no . 2_555 H2A C12C 3.2323 no . 1_545 H2A C13A 3.4925 no . 1_545 H2A C13C 3.1700 no . 1_545 H2A H5F 3.5939 no . 2_545 H2A H12C 3.1837 no . 1_545 H2A H13A 2.6839 no . 1_545 H2A H13C 3.0408 no . 1_545 H2B Cl2 3.0780 no . 2_645 H2B H5F 3.1837 no . 2_545 H2C C11C 2.7218 no . 1_545 H2C C12C 2.6722 no . 1_545 H2C H11C 2.5393 no . 1_545 H2C H12C 2.4722 no . 1_545 H2D C9D 3.4471 no . . H2D C10D 2.8406 no . . H2D C11D 3.1600 no . . H2D H10D 2.7880 no . . H2D H11D 3.3219 no . . H2D H12C 3.5154 no . 1_545 H2E C12A 3.5467 no . 1_545 H2E C13A 3.5763 no . 1_545 H2E H1C 2.8907 no . 3_665 H2E H2F 3.3267 no . 3_665 H2E H3E 2.8708 no . 3_665 H2E H3F 3.5923 no . 3_665 H2E H12A 2.9026 no . 1_545 H2E H13A 2.9663 no . 1_545 H2F H1C 2.8306 no . 3_665 H2F H2E 3.3267 no . 3_665 H2F H11E 2.9157 no . 1_655 H2F H12A 3.4885 no . 1_545 H2H C13F 3.4518 no . 1_565 H2H H13D 3.2235 no . 1_565 H2H H13E 3.1342 no . 1_565 H2H H13F 2.8940 no . 1_565 H2I C10A 2.9517 no . 1_455 H2I C11A 2.8321 no . 1_455 H2I H10A 2.7445 no . 1_455 H2I H11A 2.5618 no . 1_455 H2I H12E 3.3202 no . 1_565 H2J C12E 3.1331 no . 1_565 H2J C13E 3.2591 no . 1_565 H2J H6B 3.5618 no . 2_555 H2J H11A 3.2949 no . 1_455 H2J H12E 2.4869 no . 1_565 H2J H13E 2.7248 no . 1_565 H2K C5B 3.5173 no . 2_555 H2K C6B 3.3053 no . 2_555 H2K C11F 3.4226 no . 1_565 H2K C12F 2.7772 no . 1_565 H2K C13F 3.2326 no . 1_565 H2K H5B 3.0239 no . 2_555 H2K H6B 2.5805 no . 2_555 H2K H12F 2.5681 no . 1_565 H2K H13E 3.5710 no . 1_565 H2K H13F 3.3570 no . 1_565 H2L C5B 3.4386 no . 2_555 H2L C10F 3.2591 no . 2_555 H2L H5B 2.6243 no . 2_555 H2L H6B 3.4418 no . 2_555 H2L H6F 3.5230 no . 2_555 H2L H10F 2.7578 no . 2_555 H2L H11F 3.4856 no . 2_555 H2L H12F 3.2386 no . 1_565 H3A Cl1 3.2874 no . 2_645 H3A C11B 3.4940 no . 2_645 H3A C11E 3.3231 no . 1_655 H3A C12B 3.5983 no . 2_645 H3A C12E 3.4242 no . 1_655 H3A C21 3.2705 no . 2_645 H3A H11B 3.2562 no . 2_645 H3A H11E 3.2527 no . 1_655 H3A H12B 3.4637 no . 2_645 H3A H12E 3.4562 no . 1_655 H3A H21A 2.7174 no . 2_645 H3B Cl2 3.1353 no . 2_645 H3B C21 3.4409 no . 2_645 H3B H12B 3.4940 no . 2_645 H3B H21A 3.0511 no . 2_645 H3C C11F 3.2815 no . . H3C C12F 2.9228 no . . H3C C13F 3.0833 no . . H3C H5F 3.2841 no . 2_545 H3C H12F 3.1413 no . . H3C H13F 3.3751 no . . H3D N1D 3.4402 no . . H3D C6D 3.0837 no . . H3D C7D 2.8336 no . . H3D C9D 3.0060 no . . H3D C10D 3.2191 no . . H3D C13F 3.5659 no . . H3D H6D 3.1153 no . . H3D H10D 3.1393 no . . H3D H13F 3.5177 no . . H3E C12A 3.0631 no . 3_675 H3E C13A 3.1082 no . 3_675 H3E H2E 2.8708 no . 3_665 H3E H10D 3.3945 no . . H3E H12A 2.9463 no . 3_675 H3E H13A 3.0295 no . 3_675 H3F C10C 3.1931 no . 3_675 H3F H2E 3.5923 no . 3_665 H3F H10C 2.7792 no . 3_675 H3G C10F 2.9650 no . 2_555 H3G C11F 3.0396 no . 2_555 H3G H10F 2.3500 no . 2_555 H3G H11F 2.4679 no . 2_555 H3H C11C 3.4363 no . . H3H C12C 2.8601 no . . H3H C13C 2.9354 no . . H3H C14C 3.5232 no . . H3H H6F 3.5024 no . 2_555 H3H H10F 2.7187 no . 2_555 H3H H12C 2.9918 no . . H3H H13C 3.1470 no . . H3I N1E 3.2856 no . 3_575 H3I C4E 3.4472 no . 3_575 H3I C5E 3.3070 no . 3_575 H3I C6E 3.1721 no . 3_575 H3I C7E 3.2396 no . 3_575 H3I C8E 3.3276 no . 3_575 H3I H6E 3.5652 no . 3_575 H3J C7D 3.5581 no . 3_575 H3J C9D 2.9559 no . 3_575 H3J C10D 3.0663 no . 3_575 H3J C11D 3.3701 no . 3_575 H3J C12D 3.5442 no . 3_575 H3J C13D 3.4136 no . 3_575 H3J C14D 3.2157 no . 3_575 H3J H10A 3.5098 no . 1_455 H3J H10D 3.4766 no . 3_575 H3J H11A 3.1207 no . 1_455 H3K Cl2 3.4640 no . 1_455 H3K C10A 3.2676 no . 1_455 H3K H6A 3.2173 no . 1_455 H3K H10A 2.7455 no . 1_455 H3L Cl2 3.3800 no . 1_455 H5A C7E 3.4466 no . 1_655 H5A C9E 2.8245 no . 1_655 H5A C10E 2.7869 no . 1_655 H5A C11B 3.2618 no . 2_645 H5A C11E 3.0313 no . 1_655 H5A C12E 3.3654 no . 1_655 H5A C13E 3.4218 no . 1_655 H5A C14E 3.1888 no . 1_655 H5A H8F 3.5642 no . 1_655 H5A H10E 3.1884 no . 1_655 H5A H11B 2.4784 no . 2_645 H5A H11E 3.5072 no . 1_655 H5A H12B 3.2972 no . 2_645 H5B C1F 3.2102 no . 2_545 H5B C2F 3.0998 no . 2_545 H5B C10F 3.5826 no . . H5B H1F 2.5763 no . 2_545 H5B H2K 3.0239 no . 2_545 H5B H2L 2.6243 no . 2_545 H5C N1C 3.3493 no . 3_675 H5C C7C 3.4736 no . 3_675 H5C C9A 2.8477 no . 3_675 H5C C10A 2.9422 no . 3_675 H5C C11A 2.9513 no . 3_675 H5C C12A 2.9006 no . 3_675 H5C C13A 2.8335 no . 3_675 H5C C14A 2.7975 no . 3_675 H5C H6D 3.2604 no . . H5C H10A 3.5403 no . 3_675 H5C H10D 3.2326 no . . H5C H11A 3.5259 no . 3_675 H5C H12A 3.4742 no . 3_675 H5C H13A 3.3836 no . 3_675 H5D N1B 3.4086 no . . H5D N1C 3.3952 no . . H5D C6C 3.2617 no . . H5D C7C 2.7735 no . . H5D C8B 3.4075 no . . H5D C9C 2.4696 no . . H5D C10C 2.8433 no . . H5D C11C 3.3375 no . . H5D C12C 3.5217 no . . H5D C13C 3.3019 no . . H5D C14C 2.7989 no . . H5D H5E 3.3980 no . 3_575 H5D H6C 3.4510 no . . H5D H6E 3.4769 no . 3_575 H5D H8B 3.3619 no . . H5D H10C 3.2964 no . . H5E C5D 3.2069 no . 3_575 H5E C6D 2.7651 no . 3_575 H5E C7D 3.1927 no . 3_575 H5E C9D 3.5704 no . 3_575 H5E H5D 3.3980 no . 3_575 H5E H6C 3.2689 no . 3_575 H5E H6D 2.7517 no . 3_575 H5E H8E 3.4572 no . 3_575 H5E H10A 3.3028 no . 1_455 H5E H10D 3.5518 no . 3_575 H5F C1B 3.3176 no . 2_555 H5F C2A 3.5833 no . 2_555 H5F H1B 2.5608 no . 2_555 H5F H2A 3.5939 no . 2_555 H5F H2B 3.1837 no . 2_555 H5F H3C 3.2841 no . 2_555 H5F H11F 3.2458 no . 2_555 H5F H12F 3.1602 no . 2_555 H6A N1E 3.5559 no . 1_655 H6A C5E 3.3739 no . 1_655 H6A C6E 3.1161 no . 1_655 H6A C7E 3.1415 no . 1_655 H6A C8F 3.2272 no . 1_655 H6A C9E 3.5520 no . 1_655 H6A H3K 3.2173 no . 1_655 H6A H6E 3.4632 no . 1_655 H6A H8F 2.5049 no . 1_655 H6B C1F 3.4184 no . 2_545 H6B C2F 3.2769 no . 2_545 H6B C10F 3.1628 no . 2_555 H6B C11F 2.9661 no . 2_555 H6B C12F 3.3744 no . 2_555 H6B H1F 2.7582 no . 2_545 H6B H2J 3.5618 no . 2_545 H6B H2K 2.5805 no . 2_545 H6B H2L 3.4418 no . 2_545 H6B H10F 3.3900 no . 2_555 H6B H11F 3.1072 no . 2_555 H6C N1C 3.5315 no . 3_675 H6C C4C 3.4176 no . 3_675 H6C C6E 3.5175 no . 3_575 H6C C8C 3.1395 no . 3_675 H6C H5D 3.4510 no . . H6C H5E 3.2689 no . 3_575 H6C H6D 3.2929 no . . H6C H6E 2.9593 no . 3_575 H6C H8C 3.1934 no . 3_675 H6D N1C 3.5346 no . . H6D C4C 3.2644 no . . H6D C5C 2.9218 no . . H6D C6C 2.9145 no . . H6D C7C 3.1952 no . . H6D C8B 3.2952 no . . H6D C8C 3.5630 no . . H6D H3D 3.1153 no . . H6D H5C 3.2604 no . . H6D H5E 2.7517 no . 3_575 H6D H6C 3.2929 no . . H6D H8B 2.7814 no . . H6E C10C 2.9514 no . 3_575 H6E C11C 3.3981 no . 3_575 H6E H3I 3.5652 no . 3_575 H6E H5D 3.4769 no . 3_575 H6E H6A 3.4632 no . 1_455 H6E H6C 2.9593 no . 3_575 H6E H10C 2.4207 no . 3_575 H6E H11C 3.2515 no . 3_575 H6F C13C 3.5645 no . 2_545 H6F H2L 3.5230 no . 2_545 H6F H3H 3.5024 no . 2_545 H6F H11F 3.5761 no . 2_555 H6F H12C 3.2513 no . 2_545 H6F H12F 3.0304 no . 2_555 H6F H13C 2.8819 no . 2_545 H8A H21B 2.6557 no . . H8B C5D 3.3348 no . . H8B C6D 3.0531 no . . H8B H5D 3.3619 no . . H8B H6D 2.7814 no . . H8C H6C 3.1934 no . 3_675 H8D H11F 3.1209 no . 2_555 H8E C5E 3.5367 no . 3_575 H8E H5E 3.4572 no . 3_575 H8F C6A 3.2474 no . 1_455 H8F H5A 3.5642 no . 1_455 H8F H6A 2.5049 no . 1_455 H8F H10A 3.3074 no . 1_455 H10A O1E 2.8015 no . 1_655 H10A C1E 3.5887 no . 1_655 H10A C2E 3.5477 no . 1_655 H10A C3E 3.4438 no . 1_655 H10A C4E 3.2995 no . 1_655 H10A C5E 3.2503 no . 1_655 H10A H2I 2.7445 no . 1_655 H10A H3J 3.5098 no . 1_655 H10A H3K 2.7455 no . 1_655 H10A H5C 3.5403 no . 3_675 H10A H5E 3.3028 no . 1_655 H10A H8F 3.3074 no . 1_655 H10B C7F 3.2445 no . 2_555 H10B C9F 2.8753 no . 2_555 H10B C10F 3.0922 no . 2_555 H10B C13E 3.1988 no . 2_555 H10B C14F 3.3124 no . 2_555 H10B H10F 3.3576 no . 2_555 H10B H13E 2.5666 no . 2_555 H10B H21A 3.4635 no . . H10C C3C 3.5185 no . 3_675 H10C C6E 3.3419 no . 3_575 H10C C10E 3.3938 no . 3_575 H10C H3F 2.7792 no . 3_675 H10C H5D 3.2964 no . . H10C H6E 2.4207 no . 3_575 H10C H10E 2.4610 no . 3_575 H10D O1C 2.9964 no . . H10D C1C 3.5665 no . . H10D C2B 3.5857 no . . H10D C3C 3.5256 no . . H10D C4C 3.5848 no . . H10D C5C 3.4141 no . . H10D C11A 3.4417 no . 3_675 H10D H1C 3.4213 no . . H10D H2D 2.7880 no . . H10D H3D 3.1393 no . . H10D H3E 3.3945 no . . H10D H3J 3.4766 no . 3_575 H10D H5C 3.2326 no . . H10D H5E 3.5518 no . 3_575 H10D H11A 3.1008 no . 3_675 H10E C10C 3.1022 no . 3_575 H10E C11C 3.1499 no . 3_575 H10E H5A 3.1884 no . 1_455 H10E H10C 2.4610 no . 3_575 H10E H11C 2.5652 no . 3_575 H10F C3D 2.9714 no . 2_545 H10F H2L 2.7578 no . 2_545 H10F H3G 2.3500 no . 2_545 H10F H3H 2.7187 no . 2_545 H10F H6B 3.3900 no . 2_545 H10F H10B 3.3576 no . 2_545 H11A O1E 3.0386 no . 1_655 H11A C1E 2.9381 no . 1_655 H11A C2E 3.1006 no . 1_655 H11A C3E 3.5578 no . 1_655 H11A C10D 3.2177 no . 3_675 H11A C11D 2.9597 no . 3_675 H11A H1E 2.3772 no . 1_655 H11A H2I 2.5618 no . 1_655 H11A H2J 3.2949 no . 1_655 H11A H3J 3.1207 no . 1_655 H11A H5C 3.5259 no . 3_675 H11A H10D 3.1008 no . 3_675 H11A H11D 2.6360 no . 3_675 H11A H12E 3.1036 no . 1_665 H11B N1F 2.9408 no . 2_555 H11B C5A 3.0618 no . 2_655 H11B C7F 3.1196 no . 2_555 H11B C8F 3.3560 no . 2_555 H11B C12E 3.5441 no . 2_555 H11B C13E 3.0223 no . 2_555 H11B C14E 3.2320 no . 2_555 H11B H3A 3.2562 no . 2_655 H11B H5A 2.4784 no . 2_655 H11B H13E 3.0770 no . 2_555 H11B H21A 3.2400 no . . H11C C2B 3.4787 no . 1_565 H11C C10E 3.3305 no . 3_575 H11C H1D 3.3305 no . . H11C H2C 2.5393 no . 1_565 H11C H6E 3.2515 no . 3_575 H11C H10E 2.5652 no . 3_575 H11D C11A 3.2654 no . 3_675 H11D C11E 2.8651 no . 3_565 H11D C12A 3.3853 no . 3_675 H11D C12E 3.2076 no . 3_565 H11D H1C 3.2930 no . . H11D H1E 3.2469 no . 3_575 H11D H2D 3.3219 no . . H11D H11A 2.6360 no . 3_675 H11D H11E 2.5050 no . 3_565 H11D H12A 2.8761 no . 3_675 H11D H12E 3.1168 no . 3_565 H11E O1A 3.4800 no . 1_455 H11E C1A 3.4976 no . 1_455 H11E C2C 3.5654 no . 1_455 H11E C11D 3.3430 no . 3_565 H11E H1A 2.9548 no . 1_455 H11E H2F 2.9157 no . 1_455 H11E H3A 3.2527 no . 1_455 H11E H5A 3.5072 no . 1_455 H11E H11D 2.5050 no . 3_565 H11E H12A 3.0148 no . 1_445 H11E H12D 3.4030 no . 3_565 H11F C3D 3.3744 no . 2_545 H11F C5F 3.2694 no . 2_545 H11F C6B 3.5540 no . 2_545 H11F C6F 3.4495 no . 2_545 H11F H2L 3.4856 no . 2_545 H11F H3G 2.4679 no . 2_545 H11F H5F 3.2458 no . 2_545 H11F H6B 3.1072 no . 2_545 H11F H6F 3.5761 no . 2_545 H11F H8D 3.1209 no . 2_545 H12A C1A 3.3959 no . 1_565 H12A C2C 3.4367 no . 1_565 H12A H1A 2.5907 no . 1_565 H12A H1C 3.5654 no . 3_675 H12A H2E 2.9026 no . 1_565 H12A H2F 3.4885 no . 1_565 H12A H3E 2.9463 no . 3_675 H12A H5C 3.4742 no . 3_675 H12A H11D 2.8761 no . 3_675 H12A H11E 3.0148 no . 1_665 H12A H12E 3.2077 no . 1_665 H12B Cl1 3.5414 no . 2_655 H12B Cl2 3.0048 no . 2_655 H12B C3A 3.5608 no . 2_655 H12B C4A 3.1064 no . 2_655 H12B C5A 3.1924 no . 2_655 H12B C21 3.5166 no . 2_655 H12B H3A 3.4637 no . 2_655 H12B H3B 3.4940 no . 2_655 H12B H5A 3.2972 no . 2_655 H12B H21A 3.2170 no . . H12B H21B 3.4879 no . 2_655 H12C C1B 3.2051 no . 1_565 H12C C2B 3.1914 no . 1_565 H12C H1B 2.5424 no . 1_565 H12C H1D 2.7147 no . . H12C H2A 3.1837 no . 1_565 H12C H2C 2.4722 no . 1_565 H12C H2D 3.5154 no . 1_565 H12C H3H 2.9918 no . . H12C H6F 3.2513 no . 2_555 H12C H12F 3.1429 no . 1_565 H12D C10E 3.2783 no . 3_565 H12D C11E 3.0697 no . 3_565 H12D C12E 3.1853 no . 3_565 H12D C13D 3.4921 no . 3_565 H12D C13E 3.5225 no . 3_565 H12D H1E 3.2372 no . 3_575 H12D H11E 3.4030 no . 3_565 H12D H12E 3.5570 no . 3_565 H12D H13D 2.6193 no . 3_565 H12E Cl1 3.4099 no . 2_545 H12E C2E 3.2439 no . 1_545 H12E H1E 3.0298 no . 1_545 H12E H2I 3.3202 no . 1_545 H12E H2J 2.4869 no . 1_545 H12E H3A 3.4562 no . 1_455 H12E H11A 3.1036 no . 1_445 H12E H11D 3.1168 no . 3_565 H12E H12A 3.2077 no . 1_445 H12E H12D 3.5570 no . 3_565 H12F C1D 3.4807 no . 1_545 H12F C2F 3.2200 no . 1_545 H12F C5F 3.5695 no . 2_545 H12F C6F 3.4849 no . 2_545 H12F H1B 3.2113 no . . H12F H1D 2.8230 no . 1_545 H12F H2K 2.5681 no . 1_545 H12F H2L 3.2386 no . 1_545 H12F H3C 3.1413 no . . H12F H5F 3.1602 no . 2_545 H12F H6F 3.0304 no . 2_545 H12F H12C 3.1429 no . 1_545 H13A C2A 3.5343 no . 1_565 H13A H1A 3.2110 no . 1_565 H13A H2A 2.6839 no . 1_565 H13A H2E 2.9663 no . 1_565 H13A H3E 3.0295 no . 3_675 H13A H5C 3.3836 no . 3_675 H13B Cl1 3.0194 no . 2_655 H13B H21A 3.3508 no . . H13C C6F 3.4840 no . 2_555 H13C H2A 3.0408 no . 1_565 H13C H3H 3.1470 no . . H13C H6F 2.8819 no . 2_555 H13D C12D 3.4114 no . 3_565 H13D H2H 3.2235 no . 1_545 H13D H12D 2.6193 no . 3_565 H13D H13D 3.3435 no . 3_565 H13E C10B 3.3001 no . 2_545 H13E C11B 3.5494 no . 2_545 H13E H2H 3.1342 no . 1_545 H13E H2J 2.7248 no . 1_545 H13E H2K 3.5710 no . 1_545 H13E H10B 2.5666 no . 2_545 H13E H11B 3.0770 no . 2_545 H13F H1D 3.3060 no . 1_545 H13F H2H 2.8940 no . 1_545 H13F H2K 3.3570 no . 1_545 H13F H3C 3.3751 no . . H13F H3D 3.5177 no . . H21A C3A 3.3222 no . 2_655 H21A C9B 2.9624 no . . H21A C10B 2.8701 no . . H21A C11B 2.7272 no . . H21A C12B 2.6991 no . . H21A C13B 2.7993 no . . H21A C14B 2.9428 no . . H21A H3A 2.7174 no . 2_655 H21A H3B 3.0511 no . 2_655 H21A H10B 3.4635 no . . H21A H11B 3.2400 no . . H21A H12B 3.2170 no . . H21A H13B 3.3508 no . . H21B N1A 2.8757 no . . H21B C7B 3.4264 no . . H21B C8A 2.8057 no . . H21B C9B 3.0067 no . . H21B C10B 3.4911 no . . H21B C13B 3.4394 no . . H21B C14B 2.9961 no . . H21B H8A 2.6557 no . . H21B H12B 3.4879 no . 2_645 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- 2bCIF.cif' data_110729IrCy(OCPyPhF)3 _database_code_depnum_ccdc_archive 'CCDC 828764' #TrackingRef '- 2bCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C44 H37 Cl4 F3 Ir N3 O3' _chemical_formula_moiety 'C44 H37 Cl4 F3 Ir N3 O3' _chemical_formula_weight 1046.82 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 16.0320(5) _cell_length_b 14.8771(5) _cell_length_c 16.3333(5) _cell_angle_alpha 90.0000 _cell_angle_beta 92.1860(10) _cell_angle_gamma 90.0000 _cell_volume 3892.8(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 42999 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.45 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.786 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2072.00 _exptl_absorpt_coefficient_mu 3.775 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.435 _exptl_absorpt_correction_T_max 0.568 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 58908 _diffrn_reflns_av_R_equivalents 0.0629 _diffrn_reflns_theta_max 27.45 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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). The displacement parameters of the atoms at some phenyl and pyridyl rings were restrained to be similar. (SIMU and DELU instructions in SHELXL97; Sheldrick, 2008). The displacement parameters of the atoms at some phenyl and pyridyl rings were constrained to be the same. (EADP instructions in SHELXL97; Sheldrick, 2008). The relatively high residual electron density peak was observed close to Cl3. The relatively high residual hole was observed close to Cl3. ; _reflns_number_total 8872 _reflns_number_gt 7234 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.1473 _refine_ls_number_restraints 120 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8872 _refine_ls_number_parameters 463 _refine_ls_goodness_of_fit_ref 1.173 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0563P)^2^+38.5447P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 2.020 _refine_diff_density_min -2.970 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ir Ir -1.4442 7.9887 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.454749(15) 0.418573(17) 0.748978(15) 0.01772(10) Uani 1.0 1 d . . . Cl1 Cl 0.20207(15) 0.58431(15) 0.88860(15) 0.0431(5) Uani 1.0 1 d . . . Cl2 Cl 0.09472(19) 0.43673(19) 0.93772(17) 0.0570(7) Uani 1.0 1 d . . . Cl3 Cl 0.4320(5) 0.8626(4) 0.0599(3) 0.132(2) Uani 1.0 1 d . . . Cl4 Cl 0.3964(5) 1.0542(4) 0.0390(3) 0.130(2) Uani 1.0 1 d . . . F1A F 0.4839(4) 0.0533(4) 0.7590(4) 0.0463(14) Uani 1.0 1 d . . . F1B F 0.1866(3) 0.2482(4) 0.6020(3) 0.0375(11) Uani 1.0 1 d . . . F1C F 0.2662(3) 0.2595(4) 0.9781(3) 0.0378(12) Uani 1.0 1 d . . . O1A O 0.6762(5) 0.6632(5) 0.6105(4) 0.0449(16) Uani 1.0 1 d . . . O1B O 0.5515(4) 0.7739(4) 0.6975(4) 0.0392(14) Uani 1.0 1 d . . . O1C O 0.6933(4) 0.6862(4) 0.7926(4) 0.0361(14) Uani 1.0 1 d . . . N1A N 0.5161(4) 0.4481(5) 0.6381(4) 0.0258(6) Uani 1.0 1 d . . . N1B N 0.4084(4) 0.5534(4) 0.7536(4) 0.0199(12) Uani 1.0 1 d . . . N1C N 0.5646(4) 0.4511(4) 0.8204(4) 0.0212(12) Uani 1.0 1 d . . . C1A C 0.7150(7) 0.7508(7) 0.6100(6) 0.047(3) Uani 1.0 1 d . . . C1B C 0.6145(7) 0.8428(7) 0.6921(6) 0.045(3) Uani 1.0 1 d . . . C1C C 0.7388(6) 0.7657(7) 0.7658(6) 0.042(3) Uani 1.0 1 d . . . C2A C 0.6555(7) 0.8293(7) 0.6121(7) 0.047(3) Uani 1.0 1 d . . . C2B C 0.6768(7) 0.8418(6) 0.7635(6) 0.046(3) Uani 1.0 1 d . . . C2C C 0.7776(6) 0.7513(8) 0.6818(7) 0.051(3) Uani 1.0 1 d . . . C3A C 0.6229(6) 0.6436(7) 0.5406(5) 0.038(2) Uani 1.0 1 d . . . C3B C 0.4954(6) 0.7883(6) 0.7626(6) 0.0362(19) Uani 1.0 1 d . . . C3C C 0.7458(5) 0.6106(7) 0.8171(6) 0.0349(19) Uani 1.0 1 d . . . C4A C 0.5957(5) 0.5479(6) 0.5542(5) 0.0258(6) Uani 1.0 1 d . . . C4B C 0.4329(5) 0.7128(6) 0.7512(5) 0.0286(17) Uani 1.0 1 d . . . C4C C 0.6884(5) 0.5394(6) 0.8493(5) 0.0277(16) Uani 1.0 1 d . . . C5A C 0.6321(5) 0.4738(6) 0.5162(5) 0.0258(6) Uani 1.0 1 d . . . C5B C 0.3569(5) 0.7252(6) 0.7079(6) 0.0335(18) Uani 1.0 1 d . . . C5C C 0.6893(5) 0.5111(5) 0.9293(5) 0.0271(16) Uani 1.0 1 d . . . C6A C 0.6100(5) 0.3875(6) 0.5405(5) 0.0258(6) Uani 1.0 1 d . . . C6B C 0.3068(5) 0.6519(6) 0.6913(5) 0.0312(18) Uani 1.0 1 d . . . C6C C 0.6273(5) 0.4537(5) 0.9566(5) 0.0229(15) Uani 1.0 1 d . . . C7A C 0.5523(5) 0.3757(6) 0.6031(5) 0.0258(6) Uani 1.0 1 d . . . C7B C 0.3337(5) 0.5649(5) 0.7140(5) 0.0232(15) Uani 1.0 1 d . . . C7C C 0.5634(5) 0.4274(5) 0.9012(5) 0.0195(14) Uani 1.0 1 d . . . C8A C 0.5354(5) 0.5302(6) 0.6121(5) 0.0258(6) Uani 1.0 1 d . . . C8B C 0.4545(5) 0.6266(5) 0.7741(5) 0.0246(15) Uani 1.0 1 d . . . C8C C 0.6273(5) 0.5049(5) 0.7956(5) 0.0229(15) Uani 1.0 1 d . . . C9A C 0.5323(5) 0.2894(5) 0.6402(5) 0.0226(15) Uani 1.0 1 d . . . C9B C 0.2913(5) 0.4823(5) 0.6881(4) 0.0212(14) Uani 1.0 1 d . . . C9C C 0.4869(5) 0.3794(5) 0.9226(5) 0.0242(6) Uani 1.0 1 d . . . C10A C 0.5522(5) 0.2066(6) 0.6052(6) 0.0325(18) Uani 1.0 1 d . . . C10B C 0.2082(5) 0.4817(6) 0.6560(5) 0.0293(16) Uani 1.0 1 d . . . C10C C 0.4775(5) 0.3412(5) 1.0013(5) 0.0242(6) Uani 1.0 1 d . . . C11A C 0.5357(5) 0.1270(6) 0.6442(6) 0.036(2) Uani 1.0 1 d . . . C11B C 0.1733(5) 0.4026(6) 0.6286(5) 0.0323(17) Uani 1.0 1 d . . . C11C C 0.4037(5) 0.3004(5) 1.0185(5) 0.0242(6) Uani 1.0 1 d . . . C12A C 0.4997(5) 0.1326(6) 0.7188(6) 0.0343(19) Uani 1.0 1 d . . . C12B C 0.2211(5) 0.3261(6) 0.6330(5) 0.0298(16) Uani 1.0 1 d . . . C12C C 0.3404(5) 0.2976(5) 0.9597(5) 0.0242(6) Uani 1.0 1 d . . . C13A C 0.4767(5) 0.2122(5) 0.7556(5) 0.0262(16) Uani 1.0 1 d . . . C13B C 0.3009(5) 0.3230(6) 0.6660(5) 0.0257(15) Uani 1.0 1 d . . . C13C C 0.3487(5) 0.3332(5) 0.8815(5) 0.0242(6) Uani 1.0 1 d . . . C14A C 0.4911(4) 0.2939(5) 0.7167(5) 0.0225(15) Uani 1.0 1 d . . . C14B C 0.3390(4) 0.4020(5) 0.6962(4) 0.0186(13) Uani 1.0 1 d . . . C14C C 0.4228(5) 0.3745(5) 0.8614(5) 0.0242(6) Uani 1.0 1 d . . . C21 C 0.1623(7) 0.4777(7) 0.8643(7) 0.045(3) Uani 1.0 1 d . . . C22 C 0.3673(13) 0.9562(11) 0.0896(11) 0.102(6) Uani 1.0 1 d . . . H1 H 0.7468 0.7557 0.5587 0.0564 Uiso 1.0 1 calc R . . H1A H 0.5861 0.9027 0.6908 0.0535 Uiso 1.0 1 calc R . . H1B H 0.7843 0.7797 0.8074 0.0501 Uiso 1.0 1 calc R . . H2A H 0.6864 0.8848 0.5989 0.0568 Uiso 1.0 1 calc R . . H2B H 0.6114 0.8208 0.5687 0.0568 Uiso 1.0 1 calc R . . H2C H 0.6456 0.8399 0.8146 0.0555 Uiso 1.0 1 calc R . . H2D H 0.7082 0.8991 0.7634 0.0555 Uiso 1.0 1 calc R . . H2E H 0.8189 0.7995 0.6732 0.0617 Uiso 1.0 1 calc R . . H2F H 0.8080 0.6933 0.6829 0.0617 Uiso 1.0 1 calc R . . H3A H 0.6535 0.6490 0.4894 0.0455 Uiso 1.0 1 calc R . . H3B H 0.5742 0.6846 0.5378 0.0455 Uiso 1.0 1 calc R . . H3C H 0.4678 0.8476 0.7573 0.0434 Uiso 1.0 1 calc R . . H3D H 0.5250 0.7844 0.8167 0.0434 Uiso 1.0 1 calc R . . H3E H 0.7874 0.6290 0.8602 0.0419 Uiso 1.0 1 calc R . . H3F H 0.7758 0.5873 0.7696 0.0419 Uiso 1.0 1 calc R . . H5A H 0.6712 0.4823 0.4746 0.0309 Uiso 1.0 1 calc R . . H5B H 0.3400 0.7835 0.6901 0.0402 Uiso 1.0 1 calc R . . H5C H 0.7326 0.5307 0.9665 0.0325 Uiso 1.0 1 calc R . . H6A H 0.6337 0.3366 0.5150 0.0309 Uiso 1.0 1 calc R . . H6B H 0.2537 0.6599 0.6644 0.0374 Uiso 1.0 1 calc R . . H6C H 0.6286 0.4331 1.0117 0.0275 Uiso 1.0 1 calc R . . H8A H 0.5066 0.5798 0.6342 0.0309 Uiso 1.0 1 calc R . . H8B H 0.5046 0.6181 0.8060 0.0295 Uiso 1.0 1 calc R . . H8C H 0.6295 0.5194 0.7390 0.0275 Uiso 1.0 1 calc R . . H10A H 0.5776 0.2054 0.5536 0.0390 Uiso 1.0 1 calc R . . H10B H 0.1767 0.5357 0.6534 0.0351 Uiso 1.0 1 calc R . . H10C H 0.5219 0.3439 1.0415 0.0290 Uiso 1.0 1 calc R . . H11A H 0.5488 0.0707 0.6204 0.0427 Uiso 1.0 1 calc R . . H11B H 0.1174 0.4008 0.6071 0.0388 Uiso 1.0 1 calc R . . H11C H 0.3964 0.2741 1.0708 0.0290 Uiso 1.0 1 calc R . . H13A H 0.4512 0.2112 0.8072 0.0314 Uiso 1.0 1 calc R . . H13B H 0.3304 0.2676 0.6685 0.0308 Uiso 1.0 1 calc R . . H13C H 0.3038 0.3293 0.8420 0.0290 Uiso 1.0 1 calc R . . H21A H 0.2093 0.4352 0.8594 0.0543 Uiso 1.0 1 calc R . . H21B H 0.1318 0.4806 0.8105 0.0543 Uiso 1.0 1 calc R . . H22A H 0.3080 0.9425 0.0757 0.1228 Uiso 1.0 1 calc R . . H22B H 0.3733 0.9653 0.1496 0.1228 Uiso 1.0 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir1 0.01716(14) 0.01825(14) 0.01775(14) 0.00082(10) 0.00055(9) 0.00016(10) Cl1 0.0475(13) 0.0351(11) 0.0461(13) -0.0023(10) -0.0056(10) 0.0076(10) Cl2 0.0643(17) 0.0516(15) 0.0552(16) -0.0100(13) 0.0015(13) 0.0221(13) Cl3 0.186(6) 0.129(5) 0.078(3) 0.053(4) -0.026(3) -0.005(3) Cl4 0.214(7) 0.090(3) 0.085(3) 0.001(4) -0.004(4) -0.022(3) F1A 0.058(4) 0.018(3) 0.063(4) -0.002(3) -0.001(3) 0.002(3) F1B 0.029(3) 0.042(3) 0.041(3) -0.011(3) -0.006(2) -0.002(3) F1C 0.036(3) 0.050(3) 0.027(3) -0.014(3) 0.008(2) 0.005(3) O1A 0.055(5) 0.049(4) 0.031(4) -0.020(4) 0.008(3) -0.002(3) O1B 0.037(4) 0.037(4) 0.044(4) -0.007(3) 0.009(3) 0.003(3) O1C 0.031(3) 0.034(4) 0.042(4) -0.007(3) -0.005(3) 0.006(3) N1A 0.0240(15) 0.0372(17) 0.0162(13) -0.0013(13) 0.0032(11) -0.0004(12) N1B 0.021(3) 0.022(3) 0.017(3) 0.006(3) 0.003(3) 0.004(3) N1C 0.020(3) 0.021(3) 0.023(3) -0.000(3) -0.007(3) -0.004(3) C1A 0.058(6) 0.037(5) 0.046(6) -0.023(5) 0.013(5) -0.003(5) C1B 0.054(6) 0.030(5) 0.049(6) -0.015(4) -0.005(5) 0.006(4) C1C 0.032(5) 0.054(6) 0.040(5) -0.018(4) -0.002(4) 0.008(5) C2A 0.045(6) 0.046(6) 0.051(6) -0.020(5) -0.006(5) 0.013(5) C2B 0.071(7) 0.028(5) 0.041(6) -0.005(5) 0.012(5) 0.003(4) C2C 0.037(5) 0.048(6) 0.070(7) -0.017(5) 0.010(5) 0.010(6) C3A 0.046(5) 0.047(6) 0.022(4) -0.018(5) 0.004(4) 0.005(4) C3B 0.030(5) 0.026(4) 0.052(6) -0.002(4) -0.003(4) -0.000(4) C3C 0.024(4) 0.045(5) 0.036(5) -0.014(4) -0.004(4) -0.000(4) C4A 0.0240(15) 0.0372(17) 0.0162(13) -0.0013(13) 0.0032(11) -0.0004(12) C4B 0.035(5) 0.029(4) 0.022(4) 0.005(4) 0.004(3) -0.003(4) C4C 0.021(4) 0.026(4) 0.036(5) 0.001(3) -0.001(3) -0.003(4) C5A 0.0240(15) 0.0372(17) 0.0162(13) -0.0013(13) 0.0032(11) -0.0004(12) C5B 0.029(4) 0.026(4) 0.045(5) 0.007(4) -0.000(4) 0.004(4) C5C 0.020(4) 0.028(4) 0.033(4) 0.001(3) -0.006(3) -0.009(4) C6A 0.0240(15) 0.0372(17) 0.0162(13) -0.0013(13) 0.0032(11) -0.0004(12) C6B 0.028(4) 0.036(5) 0.030(4) 0.011(4) 0.003(4) 0.010(4) C6C 0.026(4) 0.029(4) 0.014(4) 0.006(3) 0.002(3) -0.006(3) C7A 0.0240(15) 0.0372(17) 0.0162(13) -0.0013(13) 0.0032(11) -0.0004(12) C7B 0.021(4) 0.027(4) 0.022(4) 0.005(3) 0.009(3) 0.005(3) C7C 0.020(4) 0.020(4) 0.019(4) 0.005(3) -0.002(3) -0.003(3) C8A 0.0240(15) 0.0372(17) 0.0162(13) -0.0013(13) 0.0032(11) -0.0004(12) C8B 0.024(4) 0.017(4) 0.032(4) 0.001(3) -0.001(3) 0.000(3) C8C 0.022(4) 0.031(4) 0.016(4) 0.001(3) 0.002(3) 0.002(3) C9A 0.018(4) 0.028(4) 0.021(4) 0.002(3) 0.001(3) -0.010(3) C9B 0.021(4) 0.032(4) 0.011(3) 0.002(3) 0.005(3) 0.008(3) C9C 0.0293(16) 0.0245(15) 0.0189(14) -0.0005(12) 0.0020(12) 0.0024(12) C10A 0.021(4) 0.039(5) 0.037(5) 0.005(4) -0.003(4) -0.011(4) C10B 0.025(4) 0.037(4) 0.027(4) 0.007(3) 0.005(3) 0.002(4) C10C 0.0293(16) 0.0245(15) 0.0189(14) -0.0005(12) 0.0020(12) 0.0024(12) C11A 0.031(5) 0.027(4) 0.048(5) 0.003(4) -0.005(4) -0.018(4) C11B 0.021(4) 0.048(5) 0.028(4) -0.004(3) 0.000(3) 0.002(4) C11C 0.0293(16) 0.0245(15) 0.0189(14) -0.0005(12) 0.0020(12) 0.0024(12) C12A 0.029(4) 0.023(4) 0.050(6) -0.000(4) -0.009(4) -0.000(4) C12B 0.027(4) 0.036(4) 0.025(4) -0.008(3) -0.004(3) -0.005(4) C12C 0.0293(16) 0.0245(15) 0.0189(14) -0.0005(12) 0.0020(12) 0.0024(12) C13A 0.026(4) 0.024(4) 0.029(4) 0.002(3) 0.000(3) -0.002(3) C13B 0.029(4) 0.031(4) 0.016(4) -0.004(3) -0.005(3) 0.001(3) C13C 0.0293(16) 0.0245(15) 0.0189(14) -0.0005(12) 0.0020(12) 0.0024(12) C14A 0.014(3) 0.029(4) 0.025(4) -0.002(3) -0.000(3) -0.000(3) C14B 0.008(3) 0.035(4) 0.013(3) -0.001(3) 0.005(3) 0.003(3) C14C 0.0293(16) 0.0245(15) 0.0189(14) -0.0005(12) 0.0020(12) 0.0024(12) C21 0.044(6) 0.037(5) 0.054(6) 0.004(4) 0.000(5) 0.003(5) C22 0.164(18) 0.065(10) 0.077(11) 0.011(11) -0.016(11) -0.001(8) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ir1 N1A 2.140(6) yes . . Ir1 N1B 2.142(6) yes . . Ir1 N1C 2.131(6) yes . . Ir1 C14A 2.020(8) yes . . Ir1 C14B 2.031(6) yes . . Ir1 C14C 2.034(8) yes . . Cl1 C21 1.749(10) yes . . Cl2 C21 1.755(11) yes . . Cl3 C22 1.814(19) yes . . Cl4 C22 1.749(18) yes . . F1A C12A 1.378(10) yes . . F1B C12B 1.373(10) yes . . F1C C12C 1.361(9) yes . . O1A C1A 1.443(12) yes . . O1A C3A 1.430(11) yes . . O1B C1B 1.444(12) yes . . O1B C3B 1.435(12) yes . . O1C C1C 1.465(12) yes . . O1C C3C 1.452(11) yes . . N1A C7A 1.358(11) yes . . N1A C8A 1.334(11) yes . . N1B C7B 1.349(9) yes . . N1B C8B 1.352(10) yes . . N1C C7C 1.367(9) yes . . N1C C8C 1.359(10) yes . . C1A C2A 1.510(15) yes . . C1A C2C 1.515(15) yes . . C1B C2A 1.499(15) yes . . C1B C2B 1.506(15) yes . . C1C C2B 1.506(14) yes . . C1C C2C 1.543(15) yes . . C3A C4A 1.507(13) yes . . C3B C4B 1.511(12) yes . . C3C C4C 1.510(12) yes . . C4A C5A 1.403(12) yes . . C4A C8A 1.402(11) yes . . C4B C5B 1.398(12) yes . . C4B C8B 1.376(11) yes . . C4C C5C 1.373(12) yes . . C4C C8C 1.388(11) yes . . C5A C6A 1.392(12) yes . . C5B C6B 1.375(12) yes . . C5C C6C 1.396(11) yes . . C6A C7A 1.417(11) yes . . C6B C7B 1.410(11) yes . . C6C C7C 1.398(10) yes . . C7A C9A 1.462(11) yes . . C7B C9B 1.459(11) yes . . C7C C9C 1.473(11) yes . . C9A C10A 1.399(12) yes . . C9A C14A 1.437(10) yes . . C9B C10B 1.414(11) yes . . C9B C14B 1.421(11) yes . . C9C C10C 1.419(10) yes . . C9C C14C 1.406(11) yes . . C10A C11A 1.375(13) yes . . C10B C11B 1.370(12) yes . . C10C C11C 1.368(11) yes . . C11A C12A 1.371(13) yes . . C11B C12B 1.372(12) yes . . C11C C12C 1.371(10) yes . . C12A C13A 1.386(12) yes . . C12B C13B 1.370(11) yes . . C12C C13C 1.395(10) yes . . C13A C14A 1.394(11) yes . . C13B C14B 1.406(11) yes . . C13C C14C 1.388(11) yes . . C1A H1 1.000 no . . C1B H1A 1.000 no . . C1C H1B 1.000 no . . C2A H2A 0.990 no . . C2A H2B 0.990 no . . C2B H2C 0.990 no . . C2B H2D 0.990 no . . C2C H2E 0.990 no . . C2C H2F 0.990 no . . C3A H3A 0.990 no . . C3A H3B 0.990 no . . C3B H3C 0.990 no . . C3B H3D 0.990 no . . C3C H3E 0.990 no . . C3C H3F 0.990 no . . C5A H5A 0.950 no . . C5B H5B 0.950 no . . C5C H5C 0.950 no . . C6A H6A 0.950 no . . C6B H6B 0.950 no . . C6C H6C 0.950 no . . C8A H8A 0.950 no . . C8B H8B 0.950 no . . C8C H8C 0.950 no . . C10A H10A 0.950 no . . C10B H10B 0.950 no . . C10C H10C 0.950 no . . C11A H11A 0.950 no . . C11B H11B 0.950 no . . C11C H11C 0.950 no . . C13A H13A 0.950 no . . C13B H13B 0.950 no . . C13C H13C 0.950 no . . C21 H21A 0.990 no . . C21 H21B 0.990 no . . C22 H22A 0.990 no . . C22 H22B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N1A Ir1 N1B 90.5(3) yes . . . N1A Ir1 N1C 91.1(3) yes . . . N1A Ir1 C14A 79.7(3) yes . . . N1A Ir1 C14B 96.2(3) yes . . . N1A Ir1 C14C 166.0(3) yes . . . N1B Ir1 N1C 92.8(3) yes . . . N1B Ir1 C14A 166.7(3) yes . . . N1B Ir1 C14B 79.4(3) yes . . . N1B Ir1 C14C 99.8(3) yes . . . N1C Ir1 C14A 96.4(3) yes . . . N1C Ir1 C14B 169.3(3) yes . . . N1C Ir1 C14C 79.0(3) yes . . . C14A Ir1 C14B 92.6(3) yes . . . C14A Ir1 C14C 91.4(3) yes . . . C14B Ir1 C14C 95.0(3) yes . . . C1A O1A C3A 115.1(7) yes . . . C1B O1B C3B 113.5(7) yes . . . C1C O1C C3C 114.7(7) yes . . . Ir1 N1A C7A 114.3(5) yes . . . Ir1 N1A C8A 125.2(5) yes . . . C7A N1A C8A 118.9(7) yes . . . Ir1 N1B C7B 113.9(5) yes . . . Ir1 N1B C8B 125.2(5) yes . . . C7B N1B C8B 118.9(7) yes . . . Ir1 N1C C7C 115.3(5) yes . . . Ir1 N1C C8C 125.1(5) yes . . . C7C N1C C8C 118.6(6) yes . . . O1A C1A C2A 115.2(9) yes . . . O1A C1A C2C 105.8(8) yes . . . C2A C1A C2C 112.3(9) yes . . . O1B C1B C2A 106.8(8) yes . . . O1B C1B C2B 112.9(8) yes . . . C2A C1B C2B 112.0(9) yes . . . O1C C1C C2B 106.2(8) yes . . . O1C C1C C2C 112.0(8) yes . . . C2B C1C C2C 111.7(8) yes . . . C1A C2A C1B 115.0(9) yes . . . C1B C2B C1C 116.4(8) yes . . . C1A C2C C1C 114.3(8) yes . . . O1A C3A C4A 104.1(7) yes . . . O1B C3B C4B 103.3(7) yes . . . O1C C3C C4C 106.6(7) yes . . . C3A C4A C5A 123.3(7) yes . . . C3A C4A C8A 119.2(8) yes . . . C5A C4A C8A 117.3(8) yes . . . C3B C4B C5B 121.7(8) yes . . . C3B C4B C8B 120.0(7) yes . . . C5B C4B C8B 117.8(8) yes . . . C3C C4C C5C 124.2(7) yes . . . C3C C4C C8C 117.6(7) yes . . . C5C C4C C8C 118.0(7) yes . . . C4A C5A C6A 118.9(7) yes . . . C4B C5B C6B 119.1(8) yes . . . C4C C5C C6C 120.7(7) yes . . . C5A C6A C7A 120.0(8) yes . . . C5B C6B C7B 120.4(8) yes . . . C5C C6C C7C 118.6(7) yes . . . N1A C7A C6A 120.4(8) yes . . . N1A C7A C9A 114.8(7) yes . . . C6A C7A C9A 124.6(7) yes . . . N1B C7B C6B 120.0(7) yes . . . N1B C7B C9B 115.3(7) yes . . . C6B C7B C9B 124.2(7) yes . . . N1C C7C C6C 121.0(7) yes . . . N1C C7C C9C 113.4(6) yes . . . C6C C7C C9C 125.4(7) yes . . . N1A C8A C4A 124.1(8) yes . . . N1B C8B C4B 123.6(7) yes . . . N1C C8C C4C 122.7(7) yes . . . C7A C9A C10A 123.2(7) yes . . . C7A C9A C14A 115.7(7) yes . . . C10A C9A C14A 121.1(7) yes . . . C7B C9B C10B 122.3(7) yes . . . C7B C9B C14B 116.0(6) yes . . . C10B C9B C14B 121.7(7) yes . . . C7C C9C C10C 121.8(7) yes . . . C7C C9C C14C 116.7(7) yes . . . C10C C9C C14C 121.6(7) yes . . . C9A C10A C11A 121.2(8) yes . . . C9B C10B C11B 119.6(8) yes . . . C9C C10C C11C 119.0(7) yes . . . C10A C11A C12A 117.0(8) yes . . . C10B C11B C12B 118.3(8) yes . . . C10C C11C C12C 119.5(7) yes . . . F1A C12A C11A 117.6(8) yes . . . F1A C12A C13A 117.9(8) yes . . . C11A C12A C13A 124.5(8) yes . . . F1B C12B C11B 117.7(7) yes . . . F1B C12B C13B 118.2(7) yes . . . C11B C12B C13B 124.0(8) yes . . . F1C C12C C11C 119.3(7) yes . . . F1C C12C C13C 118.4(7) yes . . . C11C C12C C13C 122.4(7) yes . . . C12A C13A C14A 119.7(8) yes . . . C12B C13B C14B 119.8(7) yes . . . C12C C13C C14C 119.8(7) yes . . . Ir1 C14A C9A 114.6(6) yes . . . Ir1 C14A C13A 128.8(6) yes . . . C9A C14A C13A 116.4(7) yes . . . Ir1 C14B C9B 114.7(5) yes . . . Ir1 C14B C13B 128.9(6) yes . . . C9B C14B C13B 116.4(6) yes . . . Ir1 C14C C9C 115.0(6) yes . . . Ir1 C14C C13C 127.1(6) yes . . . C9C C14C C13C 117.6(7) yes . . . Cl1 C21 Cl2 112.9(6) yes . . . Cl3 C22 Cl4 110.4(11) yes . . . O1A C1A H1 107.737 no . . . C2A C1A H1 107.747 no . . . C2C C1A H1 107.745 no . . . O1B C1B H1A 108.344 no . . . C2A C1B H1A 108.343 no . . . C2B C1B H1A 108.344 no . . . O1C C1C H1B 108.932 no . . . C2B C1C H1B 108.934 no . . . C2C C1C H1B 108.932 no . . . C1A C2A H2A 108.520 no . . . C1A C2A H2B 108.531 no . . . C1B C2A H2A 108.528 no . . . C1B C2A H2B 108.532 no . . . H2A C2A H2B 107.524 no . . . C1B C2B H2C 108.189 no . . . C1B C2B H2D 108.188 no . . . C1C C2B H2C 108.169 no . . . C1C C2B H2D 108.174 no . . . H2C C2B H2D 107.343 no . . . C1A C2C H2E 108.685 no . . . C1A C2C H2F 108.684 no . . . C1C C2C H2E 108.687 no . . . C1C C2C H2F 108.675 no . . . H2E C2C H2F 107.612 no . . . O1A C3A H3A 110.945 no . . . O1A C3A H3B 110.935 no . . . C4A C3A H3A 110.955 no . . . C4A C3A H3B 110.938 no . . . H3A C3A H3B 108.958 no . . . O1B C3B H3C 111.090 no . . . O1B C3B H3D 111.099 no . . . C4B C3B H3C 111.101 no . . . C4B C3B H3D 111.089 no . . . H3C C3B H3D 109.062 no . . . O1C C3C H3E 110.418 no . . . O1C C3C H3F 110.421 no . . . C4C C3C H3E 110.415 no . . . C4C C3C H3F 110.413 no . . . H3E C3C H3F 108.620 no . . . C4A C5A H5A 120.526 no . . . C6A C5A H5A 120.530 no . . . C4B C5B H5B 120.446 no . . . C6B C5B H5B 120.455 no . . . C4C C5C H5C 119.658 no . . . C6C C5C H5C 119.647 no . . . C5A C6A H6A 120.005 no . . . C7A C6A H6A 120.019 no . . . C5B C6B H6B 119.814 no . . . C7B C6B H6B 119.817 no . . . C5C C6C H6C 120.721 no . . . C7C C6C H6C 120.722 no . . . N1A C8A H8A 117.944 no . . . C4A C8A H8A 117.933 no . . . N1B C8B H8B 118.176 no . . . C4B C8B H8B 118.183 no . . . N1C C8C H8C 118.628 no . . . C4C C8C H8C 118.622 no . . . C9A C10A H10A 119.402 no . . . C11A C10A H10A 119.397 no . . . C9B C10B H10B 120.202 no . . . C11B C10B H10B 120.204 no . . . C9C C10C H10C 120.474 no . . . C11C C10C H10C 120.485 no . . . C10A C11A H11A 121.495 no . . . C12A C11A H11A 121.504 no . . . C10B C11B H11B 120.824 no . . . C12B C11B H11B 120.828 no . . . C10C C11C H11C 120.229 no . . . C12C C11C H11C 120.225 no . . . C12A C13A H13A 120.161 no . . . C14A C13A H13A 120.151 no . . . C12B C13B H13B 120.103 no . . . C14B C13B H13B 120.110 no . . . C12C C13C H13C 120.080 no . . . C14C C13C H13C 120.077 no . . . Cl1 C21 H21A 108.996 no . . . Cl1 C21 H21B 108.991 no . . . Cl2 C21 H21A 109.010 no . . . Cl2 C21 H21B 109.004 no . . . H21A C21 H21B 107.775 no . . . Cl3 C22 H22A 109.584 no . . . Cl3 C22 H22B 109.581 no . . . Cl4 C22 H22A 109.581 no . . . Cl4 C22 H22B 109.586 no . . . H22A C22 H22B 108.116 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1A Ir1 N1B C7B 89.6(4) no . . . . N1A Ir1 N1B C8B -74.0(5) no . . . . N1B Ir1 N1A C7A -174.4(4) no . . . . N1B Ir1 N1A C8A 20.1(5) no . . . . N1A Ir1 N1C C7C -168.6(4) no . . . . N1A Ir1 N1C C8C 22.7(5) no . . . . N1C Ir1 N1A C7A 92.8(4) no . . . . N1C Ir1 N1A C8A -72.7(5) no . . . . N1A Ir1 C14A C9A -2.6(4) no . . . . N1A Ir1 C14A C13A -178.1(6) no . . . . C14A Ir1 N1A C7A -3.5(4) no . . . . C14A Ir1 N1A C8A -169.0(5) no . . . . N1A Ir1 C14B C9B -87.9(5) no . . . . N1A Ir1 C14B C13B 91.1(6) no . . . . C14B Ir1 N1A C7A -95.0(4) no . . . . C14B Ir1 N1A C8A 99.5(5) no . . . . N1B Ir1 N1C C7C 100.8(4) no . . . . N1B Ir1 N1C C8C -67.9(5) no . . . . N1C Ir1 N1B C7B -179.3(4) no . . . . N1C Ir1 N1B C8B 17.2(5) no . . . . N1B Ir1 C14B C9B 1.4(4) no . . . . N1B Ir1 C14B C13B -179.5(6) no . . . . C14B Ir1 N1B C7B -6.6(4) no . . . . C14B Ir1 N1B C8B -170.2(5) no . . . . N1B Ir1 C14C C9C -96.4(5) no . . . . N1B Ir1 C14C C13C 90.1(6) no . . . . C14C Ir1 N1B C7B -99.9(4) no . . . . C14C Ir1 N1B C8B 96.6(5) no . . . . N1C Ir1 C14A C9A -92.6(4) no . . . . N1C Ir1 C14A C13A 91.9(6) no . . . . C14A Ir1 N1C C7C -88.9(4) no . . . . C14A Ir1 N1C C8C 102.4(5) no . . . . N1C Ir1 C14C C9C -5.5(5) no . . . . N1C Ir1 C14C C13C -178.9(6) no . . . . C14C Ir1 N1C C7C 1.4(4) no . . . . C14C Ir1 N1C C8C -167.4(5) no . . . . C14A Ir1 C14B C9B -167.8(5) no . . . . C14A Ir1 C14B C13B 11.2(6) no . . . . C14B Ir1 C14A C9A 93.2(5) no . . . . C14B Ir1 C14A C13A -82.3(6) no . . . . C14A Ir1 C14C C9C 90.8(5) no . . . . C14A Ir1 C14C C13C -82.7(6) no . . . . C14C Ir1 C14A C9A -171.8(5) no . . . . C14C Ir1 C14A C13A 12.8(6) no . . . . C14B Ir1 C14C C9C -176.5(5) no . . . . C14B Ir1 C14C C13C 10.1(6) no . . . . C14C Ir1 C14B C9B 100.5(5) no . . . . C14C Ir1 C14B C13B -80.5(6) no . . . . C1A O1A C3A C4A 176.6(7) no . . . . C3A O1A C1A C2A 63.7(10) no . . . . C3A O1A C1A C2C -171.6(7) no . . . . C1B O1B C3B C4B 175.8(6) no . . . . C3B O1B C1B C2A -168.1(6) no . . . . C3B O1B C1B C2B 68.4(9) no . . . . C1C O1C C3C C4C 175.1(6) no . . . . C3C O1C C1C C2B -166.4(6) no . . . . C3C O1C C1C C2C 71.4(8) no . . . . Ir1 N1A C7A C6A -166.1(4) no . . . . Ir1 N1A C7A C9A 8.8(8) no . . . . Ir1 N1A C8A C4A 160.3(5) no . . . . C7A N1A C8A C4A -4.6(10) no . . . . C8A N1A C7A C6A 0.4(10) no . . . . C8A N1A C7A C9A 175.3(6) no . . . . Ir1 N1B C7B C6B -161.6(5) no . . . . Ir1 N1B C7B C9B 10.4(8) no . . . . Ir1 N1B C8B C4B 157.4(5) no . . . . C7B N1B C8B C4B -5.4(11) no . . . . C8B N1B C7B C6B 3.0(10) no . . . . C8B N1B C7B C9B 175.0(6) no . . . . Ir1 N1C C7C C6C -172.7(4) no . . . . Ir1 N1C C7C C9C 2.8(7) no . . . . Ir1 N1C C8C C4C 165.9(5) no . . . . C7C N1C C8C C4C -2.4(10) no . . . . C8C N1C C7C C6C -3.2(10) no . . . . C8C N1C C7C C9C 172.3(6) no . . . . O1A C1A C2A C1B 71.0(10) no . . . . O1A C1A C2C C1C -78.1(10) no . . . . C2A C1A C2C C1C 48.4(12) no . . . . C2C C1A C2A C1B -50.3(11) no . . . . O1B C1B C2A C1A -74.9(9) no . . . . O1B C1B C2B C1C 72.6(11) no . . . . C2A C1B C2B C1C -48.0(11) no . . . . C2B C1B C2A C1A 49.2(11) no . . . . O1C C1C C2B C1B -76.0(9) no . . . . O1C C1C C2C C1A 72.8(10) no . . . . C2B C1C C2C C1A -46.2(11) no . . . . C2C C1C C2B C1B 46.4(11) no . . . . O1A C3A C4A C5A -99.5(8) no . . . . O1A C3A C4A C8A 75.5(8) no . . . . O1B C3B C4B C5B -95.8(8) no . . . . O1B C3B C4B C8B 75.4(8) no . . . . O1C C3C C4C C5C -114.2(8) no . . . . O1C C3C C4C C8C 61.4(9) no . . . . C3A C4A C5A C6A 172.0(6) no . . . . C3A C4A C8A N1A -169.3(7) no . . . . C5A C4A C8A N1A 6.0(11) no . . . . C8A C4A C5A C6A -3.1(10) no . . . . C3B C4B C5B C6B 172.5(7) no . . . . C3B C4B C8B N1B -168.3(7) no . . . . C5B C4B C8B N1B 3.3(12) no . . . . C8B C4B C5B C6B 1.1(12) no . . . . C3C C4C C5C C6C 171.5(7) no . . . . C3C C4C C8C N1C -169.8(7) no . . . . C5C C4C C8C N1C 6.1(11) no . . . . C8C C4C C5C C6C -4.0(11) no . . . . C4A C5A C6A C7A -0.6(10) no . . . . C4B C5B C6B C7B -3.2(12) no . . . . C4C C5C C6C C7C -1.3(11) no . . . . C5A C6A C7A N1A 2.1(11) no . . . . C5A C6A C7A C9A -172.2(6) no . . . . C5B C6B C7B N1B 1.2(12) no . . . . C5B C6B C7B C9B -170.1(7) no . . . . C5C C6C C7C N1C 5.1(11) no . . . . C5C C6C C7C C9C -169.9(6) no . . . . N1A C7A C9A C10A 169.4(6) no . . . . N1A C7A C9A C14A -11.2(9) no . . . . C6A C7A C9A C10A -16.0(11) no . . . . C6A C7A C9A C14A 163.4(6) no . . . . N1B C7B C9B C10B 171.3(6) no . . . . N1B C7B C9B C14B -9.4(9) no . . . . C6B C7B C9B C10B -17.1(11) no . . . . C6B C7B C9B C14B 162.2(7) no . . . . N1C C7C C9C C10C 173.4(6) no . . . . N1C C7C C9C C14C -7.6(9) no . . . . C6C C7C C9C C10C -11.3(11) no . . . . C6C C7C C9C C14C 167.7(7) no . . . . C7A C9A C10A C11A 177.0(6) no . . . . C7A C9A C14A Ir1 8.2(8) no . . . . C7A C9A C14A C13A -175.8(6) no . . . . C10A C9A C14A Ir1 -172.4(6) no . . . . C10A C9A C14A C13A 3.6(10) no . . . . C14A C9A C10A C11A -2.4(11) no . . . . C7B C9B C10B C11B 176.5(6) no . . . . C7B C9B C14B Ir1 3.5(8) no . . . . C7B C9B C14B C13B -175.6(6) no . . . . C10B C9B C14B Ir1 -177.1(6) no . . . . C10B C9B C14B C13B 3.7(10) no . . . . C14B C9B C10B C11B -2.8(11) no . . . . C7C C9C C10C C11C 177.5(6) no . . . . C7C C9C C14C Ir1 8.8(9) no . . . . C7C C9C C14C C13C -177.1(6) no . . . . C10C C9C C14C Ir1 -172.2(6) no . . . . C10C C9C C14C C13C 1.9(11) no . . . . C14C C9C C10C C11C -1.4(11) no . . . . C9A C10A C11A C12A -0.5(11) no . . . . C9B C10B C11B C12B -0.4(11) no . . . . C9C C10C C11C C12C -0.3(11) no . . . . C10A C11A C12A F1A -179.1(7) no . . . . C10A C11A C12A C13A 2.2(12) no . . . . C10B C11B C12B F1B -177.2(7) no . . . . C10B C11B C12B C13B 2.6(12) no . . . . C10C C11C C12C F1C -177.8(7) no . . . . C10C C11C C12C C13C 1.5(11) no . . . . F1A C12A C13A C14A -179.6(6) no . . . . C11A C12A C13A C14A -0.9(12) no . . . . F1B C12B C13B C14B 178.2(6) no . . . . C11B C12B C13B C14B -1.5(12) no . . . . F1C C12C C13C C14C 178.4(6) no . . . . C11C C12C C13C C14C -1.0(11) no . . . . C12A C13A C14A Ir1 173.4(6) no . . . . C12A C13A C14A C9A -2.0(10) no . . . . C12B C13B C14B Ir1 179.4(6) no . . . . C12B C13B C14B C9B -1.6(10) no . . . . C12C C13C C14C Ir1 172.5(6) no . . . . C12C C13C C14C C9C -0.7(11) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F1A C10A 3.594(11) no . . F1B C10B 3.597(10) no . . O1A O1B 2.990(10) no . . O1A O1C 2.996(9) no . . O1A C1B 3.162(12) no . . O1A C1C 3.094(12) no . . O1A C3C 3.599(11) no . . O1A C5A 3.276(11) no . . O1A C8A 3.003(11) no . . O1B O1C 3.002(9) no . . O1B C1A 3.051(13) no . . O1B C1C 3.165(11) no . . O1B C3A 3.443(11) no . . O1B C5B 3.215(10) no . . O1B C8B 2.989(10) no . . O1C C1A 3.165(12) no . . O1C C1B 3.092(12) no . . O1C C3B 3.535(11) no . . O1C C5C 3.434(10) no . . O1C C8C 2.898(10) no . . N1A C5A 2.801(10) no . . N1A C8C 3.188(9) no . . N1B C5B 2.779(10) no . . N1B C8A 3.157(10) no . . N1C C5C 2.772(10) no . . N1C C8B 3.226(10) no . . C1A C2B 2.934(14) no . . C1B C2C 2.959(15) no . . C1C C2A 2.954(14) no . . C2A C3A 3.038(14) no . . C2B C3B 3.015(14) no . . C2C C3C 3.100(15) no . . C4A C7A 2.779(12) no . . C4B C7B 2.769(11) no . . C4C C7C 2.765(11) no . . C6A C8A 2.722(12) no . . C6A C10A 3.049(12) no . . C6B C8B 2.708(11) no . . C6B C10B 3.029(12) no . . C6C C8C 2.739(10) no . . C6C C10C 3.039(11) no . . C8A C8B 3.317(11) no . . C8A C8C 3.310(10) no . . C8B C8C 3.318(11) no . . C9A C12A 2.722(12) no . . C9B C12B 2.720(11) no . . C9C C12C 2.734(11) no . . C9C C14A 3.598(11) no . . C10A C13A 2.782(12) no . . C10B C13B 2.791(12) no . . C10C C13C 2.793(11) no . . C11A C14A 2.854(12) no . . C11B C14B 2.837(10) no . . C11C C14C 2.820(10) no . . C13A C13B 3.534(11) no . . C13A C13C 3.464(11) no . . C13A C14C 3.110(11) no . . C13B C13C 3.577(10) no . . C13B C14A 3.158(10) no . . C13C C14B 3.193(10) no . . Cl1 F1B 3.021(6) no . 2_556 Cl2 C10A 3.555(9) no . 4_455 Cl3 Cl4 3.471(10) no . 3_675 Cl3 F1A 3.440(8) no . 3_666 Cl3 C10C 3.521(10) no . 3_666 Cl3 C11B 3.505(10) no . 2_555 Cl3 C13A 3.483(10) no . 3_666 Cl4 Cl3 3.471(10) no . 3_675 F1A Cl3 3.440(8) no . 3_666 F1A C10B 3.588(10) no . 2_546 F1A C21 3.234(12) no . 2_546 F1A C22 3.37(2) no . 3_666 F1B Cl1 3.021(6) no . 2_546 F1B C4B 3.169(10) no . 2_546 F1B C5B 3.226(11) no . 2_546 F1B C8B 3.582(9) no . 2_546 F1C C5B 3.594(10) no . 2_546 F1C C6A 3.506(10) no . 4_455 F1C C6B 3.367(10) no . 2_546 O1A C22 3.57(2) no . 4_565 O1C C11C 3.514(10) no . 3_667 N1A C4A 3.556(10) no . 3_666 N1A C5A 3.590(10) no . 3_666 C3C C11A 3.544(12) no . 2_656 C4A N1A 3.556(10) no . 3_666 C4A C8A 3.565(10) no . 3_666 C4B F1B 3.169(10) no . 2_556 C4B C12B 3.587(12) no . 2_556 C4C C11C 3.574(11) no . 3_667 C5A N1A 3.590(10) no . 3_666 C5A C8A 3.344(10) no . 3_666 C5B F1B 3.226(11) no . 2_556 C5B F1C 3.594(10) no . 2_556 C5B C12B 3.289(12) no . 2_556 C5C C11C 3.305(11) no . 3_667 C5C C12C 3.418(11) no . 3_667 C6A F1C 3.506(10) no . 4_554 C6A C8A 3.564(11) no . 3_666 C6B F1C 3.367(10) no . 2_556 C6C C10C 3.563(11) no . 3_667 C8A C4A 3.565(10) no . 3_666 C8A C5A 3.344(10) no . 3_666 C8A C6A 3.564(11) no . 3_666 C8B F1B 3.582(9) no . 2_556 C10A Cl2 3.555(9) no . 4_554 C10B F1A 3.588(10) no . 2_556 C10B C21 3.510(13) no . . C10C Cl3 3.521(10) no . 3_666 C10C C6C 3.563(11) no . 3_667 C11A C3C 3.544(12) no . 2_646 C11B Cl3 3.505(10) no . 2_545 C11C O1C 3.514(10) no . 3_667 C11C C4C 3.574(11) no . 3_667 C11C C5C 3.305(11) no . 3_667 C12B C4B 3.587(12) no . 2_546 C12B C5B 3.289(12) no . 2_546 C12C C5C 3.418(11) no . 3_667 C13A Cl3 3.483(10) no . 3_666 C21 F1A 3.234(12) no . 2_556 C21 C10B 3.510(13) no . . C22 F1A 3.37(2) no . 3_666 C22 O1A 3.57(2) no . 4_464 Ir1 H8A 3.1741 no . . Ir1 H8B 3.2036 no . . Ir1 H8C 3.1873 no . . Ir1 H13A 3.2288 no . . Ir1 H13B 3.2481 no . . Ir1 H13C 3.1960 no . . F1A H11A 2.5393 no . . F1A H13A 2.5388 no . . F1B H11B 2.5300 no . . F1B H13B 2.5260 no . . F1C H11C 2.5413 no . . F1C H13C 2.5452 no . . O1A H2A 3.3060 no . . O1A H2B 2.6433 no . . O1A H2E 3.1956 no . . O1A H2F 2.4228 no . . O1A H3F 3.2034 no . . O1A H5A 3.4874 no . . O1A H8A 3.0278 no . . O1A H8C 3.1085 no . . O1B H2A 3.2019 no . . O1B H2B 2.4473 no . . O1B H2C 2.5841 no . . O1B H2D 3.2749 no . . O1B H3B 2.9619 no . . O1B H5B 3.3916 no . . O1B H8A 3.1416 no . . O1B H8B 3.0301 no . . O1C H2C 2.4424 no . . O1C H2D 3.2129 no . . O1C H2E 3.3168 no . . O1C H2F 2.6182 no . . O1C H3D 3.1067 no . . O1C H8B 3.2052 no . . O1C H8C 2.8101 no . . N1A H6A 3.2601 no . . N1A H8C 2.6313 no . . N1B H6B 3.2412 no . . N1B H8A 2.5820 no . . N1B H8C 3.5971 no . . N1C H6C 3.2619 no . . N1C H8B 2.6714 no . . C1A H1A 3.3658 no . . C1A H1B 3.3979 no . . C1A H2D 3.3438 no . . C1A H3A 2.6446 no . . C1A H3B 2.6920 no . . C1B H1 3.3586 no . . C1B H1B 3.3836 no . . C1B H2E 3.3654 no . . C1B H3B 3.4911 no . . C1B H3C 2.6198 no . . C1B H3D 2.6794 no . . C1C H1 3.3938 no . . C1C H1A 3.3795 no . . C1C H2A 3.3313 no . . C1C H3D 3.5684 no . . C1C H3E 2.6513 no . . C1C H3F 2.7196 no . . C2A H2C 3.3214 no . . C2A H2D 2.7818 no . . C2A H2E 2.8027 no . . C2A H2F 3.3456 no . . C2A H3A 3.3479 no . . C2A H3B 2.7722 no . . C2B H2A 2.7728 no . . C2B H2B 3.3266 no . . C2B H2E 2.8317 no . . C2B H2F 3.3536 no . . C2B H3C 3.3495 no . . C2B H3D 2.7506 no . . C2C H2A 2.7860 no . . C2C H2B 3.3475 no . . C2C H2C 3.3576 no . . C2C H2D 2.8219 no . . C2C H3E 3.4339 no . . C2C H3F 2.8306 no . . C3A H1 2.6018 no . . C3A H2B 2.6832 no . . C3A H5A 2.7533 no . . C3A H8A 2.6326 no . . C3B H1A 2.5528 no . . C3B H2C 2.6377 no . . C3B H5B 2.7170 no . . C3B H8B 2.6315 no . . C3C H1B 2.5979 no . . C3C H2F 2.7355 no . . C3C H5C 2.7299 no . . C3C H8C 2.5996 no . . C4A H6A 3.2693 no . . C4A H8C 3.0762 no . . C4B H6B 3.2512 no . . C4B H8A 3.0225 no . . C4C H6C 3.2640 no . . C4C H8B 3.2240 no . . C5A H3A 2.6685 no . . C5A H3B 3.2934 no . . C5A H8A 3.2475 no . . C5B H3C 2.6499 no . . C5B H3D 3.2924 no . . C5B H8A 3.4797 no . . C5B H8B 3.2297 no . . C5C H3E 2.6381 no . . C5C H3F 3.2078 no . . C5C H8C 3.2197 no . . C6A H10A 2.7682 no . . C6B H8A 3.5366 no . . C6B H10B 2.7601 no . . C6C H10C 2.7620 no . . C7A H5A 3.2945 no . . C7A H8A 3.1682 no . . C7A H8C 3.2894 no . . C7A H10A 2.6950 no . . C7B H5B 3.2772 no . . C7B H8A 3.1150 no . . C7B H8B 3.1750 no . . C7B H10B 2.7044 no . . C7C H5C 3.2610 no . . C7C H8B 3.3535 no . . C7C H8C 3.1983 no . . C7C H10C 2.7112 no . . C8A H3A 3.3193 no . . C8A H3B 2.6823 no . . C8A H5A 3.2642 no . . C8A H8B 3.4796 no . . C8A H8C 2.5217 no . . C8B H3C 3.3066 no . . C8B H3D 2.6858 no . . C8B H5B 3.2405 no . . C8B H8A 2.5584 no . . C8B H8C 3.2954 no . . C8C H3E 3.3016 no . . C8C H3F 2.7254 no . . C8C H5C 3.2293 no . . C8C H8A 3.3979 no . . C8C H8B 2.6005 no . . C9A H6A 2.7514 no . . C9A H11A 3.2812 no . . C9A H13A 3.2787 no . . C9A H13B 3.3042 no . . C9B H6B 2.7350 no . . C9B H11B 3.2723 no . . C9B H13B 3.2725 no . . C9B H13C 3.3916 no . . C9C H6C 2.7691 no . . C9C H11C 3.2678 no . . C9C H13A 3.1702 no . . C9C H13C 3.2567 no . . C10A H6A 2.7861 no . . C10B H6B 2.7525 no . . C10C H6C 2.7806 no . . C11A H13A 3.2825 no . . C11B H13B 3.2667 no . . C11C H13C 3.2720 no . . C12A H10A 3.2043 no . . C12A H13B 3.4514 no . . C12B H10B 3.2192 no . . C12C H10C 3.2293 no . . C12C H13A 3.3691 no . . C13A H11A 3.2931 no . . C13A H13B 2.8201 no . . C13B H11B 3.2708 no . . C13B H13C 2.8755 no . . C13C H11C 3.2762 no . . C13C H13A 2.7604 no . . C14A H10A 3.3215 no . . C14A H13B 2.6936 no . . C14B H10B 3.3286 no . . C14B H13C 2.6959 no . . C14C H10C 3.3199 no . . C14C H13A 2.6313 no . . H1 H2A 2.2592 no . . H1 H2B 2.3870 no . . H1 H2E 2.2571 no . . H1 H2F 2.4058 no . . H1 H3A 2.4300 no . . H1 H3B 2.9687 no . . H1A H2A 2.2569 no . . H1A H2B 2.3854 no . . H1A H2C 2.3933 no . . H1A H2D 2.2506 no . . H1A H3C 2.3677 no . . H1A H3D 2.9053 no . . H1B H2C 2.4046 no . . H1B H2D 2.2565 no . . H1B H2E 2.3008 no . . H1B H2F 2.4479 no . . H1B H3E 2.4027 no . . H1B H3F 2.9303 no . . H2A H2D 2.7042 no . . H2A H2E 2.7188 no . . H2B H3A 2.9538 no . . H2B H3B 2.1658 no . . H2C H3C 2.9686 no . . H2C H3D 2.1036 no . . H2D H2E 2.7778 no . . H2D H3D 3.5334 no . . H2F H3E 3.0804 no . . H2F H3F 2.1949 no . . H3A H5A 2.5095 no . . H3A H8A 3.5541 no . . H3B H5A 3.5579 no . . H3B H8A 2.4936 no . . H3C H5B 2.4774 no . . H3C H8B 3.5502 no . . H3D H5B 3.5502 no . . H3D H8B 2.5006 no . . H3E H5C 2.4579 no . . H3E H8C 3.5494 no . . H3F H5C 3.4204 no . . H3F H8C 2.5856 no . . H5A H6A 2.3499 no . . H5B H6B 2.3293 no . . H5C H6C 2.3508 no . . H6A H10A 2.2489 no . . H6B H10B 2.2255 no . . H6C H10C 2.2333 no . . H8A H8B 2.8649 no . . H8A H8C 2.7133 no . . H8B H8C 2.7429 no . . H10A H11A 2.3378 no . . H10B H11B 2.3345 no . . H10C H11C 2.3285 no . . H13A H13B 3.0425 no . . H13A H13C 3.0167 no . . H13B H13C 3.0255 no . . Cl1 H2A 3.4846 no . 4_465 Cl1 H5C 3.0719 no . 3_667 Cl1 H6C 3.1231 no . 3_667 Cl1 H13B 2.9221 no . 2_556 Cl2 H1A 3.5492 no . 2_546 Cl2 H3C 3.5590 no . 2_546 Cl2 H5B 3.2894 no . 2_546 Cl2 H5C 3.1655 no . 3_667 Cl2 H10A 2.8587 no . 4_455 Cl2 H11A 3.1617 no . 2_556 Cl2 H11A 3.1030 no . 4_455 Cl3 H1 3.4510 no . 4_464 Cl3 H2E 3.5755 no . 4_464 Cl3 H2F 2.9974 no . 4_464 Cl3 H10C 3.5795 no . 3_666 Cl3 H11B 2.8680 no . 2_555 Cl3 H13A 3.0197 no . 3_666 Cl4 H2C 2.9618 no . 3_676 Cl4 H3D 3.5599 no . 3_676 Cl4 H10B 3.3241 no . 2_555 Cl4 H11B 3.3044 no . 2_555 Cl4 H11C 3.3120 no . 1_564 F1A H1A 3.0144 no . 1_545 F1A H3C 3.0716 no . 1_545 F1A H10B 3.0042 no . 2_546 F1A H11B 3.5837 no . 2_546 F1A H21B 2.3966 no . 2_546 F1A H22B 2.6995 no . 3_666 F1B H1 2.8720 no . 3_666 F1B H3A 3.3810 no . 3_666 F1B H5B 3.4774 no . 2_546 F1B H6C 3.1952 no . 4_454 F1B H10C 3.1032 no . 4_454 F1C H3E 3.2617 no . 3_667 F1C H5B 3.1963 no . 2_546 F1C H5C 3.2498 no . 3_667 F1C H6A 2.6501 no . 4_455 F1C H6B 2.7664 no . 2_546 F1C H10A 3.3496 no . 4_455 F1C H21A 3.3591 no . . O1A H22A 2.7107 no . 4_565 O1C H11C 2.7651 no . 3_667 N1C H2E 2.9274 no . 2_646 C1A H22A 3.2963 no . 4_565 C1C H11C 3.5524 no . 3_667 C2B H11C 3.4530 no . 3_667 C2B H22B 3.3144 no . 3_676 C2C H22A 3.4079 no . 4_565 C3A H22A 3.2624 no . 4_565 C3B H11B 3.3011 no . 2_556 C3B H11C 3.3048 no . 3_667 C3C H2D 3.4996 no . 2_646 C3C H11A 3.4622 no . 2_656 C3C H11C 3.4378 no . 3_667 C4A H22A 3.4109 no . 4_565 C4B H10C 3.5373 no . 3_667 C4C H2A 3.1472 no . 2_646 C4C H2D 3.2755 no . 2_646 C4C H2E 3.5888 no . 2_646 C4C H11C 3.3747 no . 3_667 C5A H8A 3.3463 no . 3_666 C5A H22A 3.1995 no . 4_565 C5B H13C 3.0877 no . 2_556 C5B H21A 3.4643 no . 2_556 C5C H2A 2.7899 no . 2_646 C5C H2E 3.5645 no . 2_646 C5C H11C 3.4790 no . 3_667 C6A H1B 3.3609 no . 2_646 C6A H3B 3.3500 no . 3_666 C6A H8A 3.3858 no . 3_666 C6B H5A 3.3954 no . 3_666 C6B H6A 3.5411 no . 3_666 C6B H13C 3.2140 no . 2_556 C6C H1 3.5857 no . 2_646 C6C H2A 3.3168 no . 2_646 C6C H2E 3.2621 no . 2_646 C7A H1B 3.2782 no . 2_646 C7A H3A 3.5946 no . 3_666 C7A H3B 3.1404 no . 3_666 C7B H5A 3.1583 no . 3_666 C7C H2E 2.9717 no . 2_646 C8A H5A 3.5570 no . 3_666 C8B H10C 3.0538 no . 3_667 C8C H2D 3.2489 no . 2_646 C8C H2E 3.2100 no . 2_646 C9A H1B 3.0330 no . 2_646 C9A H3B 3.3386 no . 3_666 C9B H5A 2.7975 no . 3_666 C9B H21A 3.2138 no . . C9B H21B 3.3057 no . . C9C H6C 3.5372 no . 3_667 C10A H1B 3.1305 no . 2_646 C10A H3B 3.4388 no . 3_666 C10A H3E 2.8556 no . 2_646 C10B H5A 2.9828 no . 3_666 C10B H21A 3.3923 no . . C10B H21B 2.8467 no . . C10C H3D 3.5119 no . 3_667 C10C H8B 3.2070 no . 3_667 C11A H1A 3.5100 no . 1_545 C11A H3E 2.8395 no . 2_646 C11A H3F 3.3365 no . 2_646 C11A H21B 3.5586 no . 2_546 C11B H3A 3.5245 no . 3_666 C11B H3C 3.0949 no . 2_546 C11B H5A 3.5092 no . 3_666 C11B H5B 3.4641 no . 2_546 C11B H21B 3.2808 no . . C11B H22A 3.4149 no . 2_545 C11C H2C 3.5462 no . 3_667 C11C H3D 3.1472 no . 3_667 C11C H5C 3.3461 no . 3_667 C11C H8B 3.3949 no . 3_667 C12A H2F 3.5392 no . 2_646 C12A H21B 3.1165 no . 2_546 C12A H22B 3.2493 no . 3_666 C12B H1 3.4162 no . 3_666 C12B H3A 2.9119 no . 3_666 C12B H3C 3.5911 no . 2_546 C12B H5B 3.1504 no . 2_546 C12C H5C 3.0753 no . 3_667 C12C H6B 3.2161 no . 2_546 C12C H21A 3.3214 no . . C13A H2F 3.5695 no . 2_646 C13B H3A 2.6999 no . 3_666 C13B H5B 3.3730 no . 2_546 C13C H5B 3.2868 no . 2_546 C13C H5C 3.4940 no . 3_667 C13C H6B 3.1327 no . 2_546 C13C H21A 2.7139 no . . C14A H2E 3.4800 no . 2_646 C14B H3A 3.1311 no . 3_666 C14B H5A 3.2770 no . 3_666 C14B H21A 3.4781 no . . C14C H21A 3.5391 no . . C21 H3C 3.4241 no . 2_546 C21 H5B 3.0234 no . 2_546 C21 H5C 3.1840 no . 3_667 C21 H10B 3.5675 no . . C21 H13C 3.1964 no . . C22 H2C 3.4230 no . 3_676 C22 H2D 3.4763 no . 3_676 C22 H2F 2.8779 no . 4_464 C22 H3F 3.3977 no . 4_464 C22 H11B 3.3355 no . 2_555 H1 Cl3 3.4510 no . 4_565 H1 F1B 2.8720 no . 3_666 H1 C6C 3.5857 no . 2_656 H1 C12B 3.4162 no . 3_666 H1 H6C 3.5296 no . 2_656 H1 H22A 3.1169 no . 4_565 H1A Cl2 3.5492 no . 2_556 H1A F1A 3.0144 no . 1_565 H1A C11A 3.5100 no . 1_565 H1A H3F 3.5719 no . 2_656 H1A H11A 2.8054 no . 1_565 H1A H22B 3.3095 no . 3_676 H1B C6A 3.3609 no . 2_656 H1B C7A 3.2782 no . 2_656 H1B C9A 3.0330 no . 2_656 H1B C10A 3.1305 no . 2_656 H1B H6A 3.2510 no . 2_656 H1B H10A 3.3003 no . 2_656 H2A Cl1 3.4846 no . 4_564 H2A C4C 3.1472 no . 2_656 H2A C5C 2.7899 no . 2_656 H2A C6C 3.3168 no . 2_656 H2A H5C 2.7652 no . 2_656 H2A H11A 3.5638 no . 1_565 H2B H10A 3.5863 no . 3_666 H2C Cl4 2.9618 no . 3_676 H2C C11C 3.5462 no . 3_667 H2C C22 3.4230 no . 3_676 H2C H11C 2.6332 no . 3_667 H2C H22B 2.9739 no . 3_676 H2D C3C 3.4996 no . 2_656 H2D C4C 3.2755 no . 2_656 H2D C8C 3.2489 no . 2_656 H2D C22 3.4763 no . 3_676 H2D H3F 2.8657 no . 2_656 H2D H8C 3.1614 no . 2_656 H2D H22A 3.5461 no . 3_676 H2D H22B 2.8174 no . 3_676 H2E Cl3 3.5755 no . 4_565 H2E N1C 2.9274 no . 2_656 H2E C4C 3.5888 no . 2_656 H2E C5C 3.5645 no . 2_656 H2E C6C 3.2621 no . 2_656 H2E C7C 2.9717 no . 2_656 H2E C8C 3.2100 no . 2_656 H2E C14A 3.4800 no . 2_656 H2F Cl3 2.9974 no . 4_565 H2F C12A 3.5392 no . 2_656 H2F C13A 3.5695 no . 2_656 H2F C22 2.8779 no . 4_565 H2F H22A 2.6732 no . 4_565 H2F H22B 2.6469 no . 4_565 H3A F1B 3.3810 no . 3_666 H3A C7A 3.5946 no . 3_666 H3A C11B 3.5245 no . 3_666 H3A C12B 2.9119 no . 3_666 H3A C13B 2.6999 no . 3_666 H3A C14B 3.1311 no . 3_666 H3A H13B 2.8813 no . 3_666 H3A H22A 3.1163 no . 4_565 H3B C6A 3.3500 no . 3_666 H3B C7A 3.1404 no . 3_666 H3B C9A 3.3386 no . 3_666 H3B C10A 3.4388 no . 3_666 H3B H6A 3.4252 no . 3_666 H3B H10A 3.2485 no . 3_666 H3C Cl2 3.5590 no . 2_556 H3C F1A 3.0716 no . 1_565 H3C C11B 3.0949 no . 2_556 H3C C12B 3.5911 no . 2_556 H3C C21 3.4241 no . 2_556 H3C H11B 2.7612 no . 2_556 H3C H21B 2.7485 no . 2_556 H3D Cl4 3.5599 no . 3_676 H3D C10C 3.5119 no . 3_667 H3D C11C 3.1472 no . 3_667 H3D H10C 3.1147 no . 3_667 H3D H11B 3.1586 no . 2_556 H3D H11C 2.3547 no . 3_667 H3E F1C 3.2617 no . 3_667 H3E C10A 2.8556 no . 2_656 H3E C11A 2.8395 no . 2_656 H3E H10A 2.7802 no . 2_656 H3E H11A 2.7734 no . 2_656 H3E H11C 3.5052 no . 3_667 H3F C11A 3.3365 no . 2_656 H3F C22 3.3977 no . 4_565 H3F H1A 3.5719 no . 2_646 H3F H2D 2.8657 no . 2_646 H3F H11A 3.2878 no . 2_656 H3F H22A 3.2582 no . 4_565 H3F H22B 2.6711 no . 4_565 H5A C6B 3.3954 no . 3_666 H5A C7B 3.1583 no . 3_666 H5A C8A 3.5570 no . 3_666 H5A C9B 2.7975 no . 3_666 H5A C10B 2.9828 no . 3_666 H5A C11B 3.5092 no . 3_666 H5A C14B 3.2770 no . 3_666 H5A H6B 3.3600 no . 3_666 H5A H8A 3.4272 no . 3_666 H5A H10B 3.2846 no . 3_666 H5A H22A 2.9176 no . 4_565 H5B Cl2 3.2894 no . 2_556 H5B F1B 3.4774 no . 2_556 H5B F1C 3.1963 no . 2_556 H5B C11B 3.4641 no . 2_556 H5B C12B 3.1504 no . 2_556 H5B C13B 3.3730 no . 2_556 H5B C13C 3.2868 no . 2_556 H5B C21 3.0234 no . 2_556 H5B H13C 2.4419 no . 2_556 H5B H21A 2.5147 no . 2_556 H5B H21B 2.9667 no . 2_556 H5C Cl1 3.0719 no . 3_667 H5C Cl2 3.1655 no . 3_667 H5C F1C 3.2498 no . 3_667 H5C C11C 3.3461 no . 3_667 H5C C12C 3.0753 no . 3_667 H5C C13C 3.4940 no . 3_667 H5C C21 3.1840 no . 3_667 H5C H2A 2.7652 no . 2_646 H5C H21A 3.0025 no . 3_667 H6A F1C 2.6501 no . 4_554 H6A C6B 3.5411 no . 3_666 H6A H1B 3.2510 no . 2_646 H6A H3B 3.4252 no . 3_666 H6A H6B 3.4997 no . 3_666 H6A H8A 3.4817 no . 3_666 H6B F1C 2.7664 no . 2_556 H6B C12C 3.2161 no . 2_556 H6B C13C 3.1327 no . 2_556 H6B H5A 3.3600 no . 3_666 H6B H6A 3.4997 no . 3_666 H6B H13A 3.4222 no . 2_556 H6B H13B 3.4814 no . 2_556 H6B H13C 2.6840 no . 2_556 H6C Cl1 3.1231 no . 3_667 H6C F1B 3.1952 no . 4_555 H6C C9C 3.5372 no . 3_667 H6C H1 3.5296 no . 2_646 H8A C5A 3.3463 no . 3_666 H8A C6A 3.3858 no . 3_666 H8A H5A 3.4272 no . 3_666 H8A H6A 3.4817 no . 3_666 H8B C10C 3.2070 no . 3_667 H8B C11C 3.3949 no . 3_667 H8B H10C 2.6048 no . 3_667 H8B H11C 2.9821 no . 3_667 H8C H2D 3.1614 no . 2_646 H10A Cl2 2.8587 no . 4_554 H10A F1C 3.3496 no . 4_554 H10A H1B 3.3003 no . 2_646 H10A H2B 3.5863 no . 3_666 H10A H3B 3.2485 no . 3_666 H10A H3E 2.7802 no . 2_646 H10B Cl4 3.3241 no . 2_545 H10B F1A 3.0042 no . 2_556 H10B C21 3.5675 no . . H10B H5A 3.2846 no . 3_666 H10B H13A 3.3965 no . 2_556 H10B H21B 2.8131 no . . H10C Cl3 3.5795 no . 3_666 H10C F1B 3.1032 no . 4_555 H10C C4B 3.5373 no . 3_667 H10C C8B 3.0538 no . 3_667 H10C H3D 3.1147 no . 3_667 H10C H8B 2.6048 no . 3_667 H11A Cl2 3.1617 no . 2_546 H11A Cl2 3.1030 no . 4_554 H11A C3C 3.4622 no . 2_646 H11A H1A 2.8054 no . 1_545 H11A H2A 3.5638 no . 1_545 H11A H3E 2.7734 no . 2_646 H11A H3F 3.2878 no . 2_646 H11A H21B 3.4205 no . 2_546 H11B Cl3 2.8680 no . 2_545 H11B Cl4 3.3044 no . 2_545 H11B F1A 3.5837 no . 2_556 H11B C3B 3.3011 no . 2_546 H11B C22 3.3355 no . 2_545 H11B H3C 2.7612 no . 2_546 H11B H3D 3.1586 no . 2_546 H11B H21B 3.5265 no . . H11B H22A 3.3184 no . 2_545 H11C Cl4 3.3120 no . 1_546 H11C O1C 2.7651 no . 3_667 H11C C1C 3.5524 no . 3_667 H11C C2B 3.4530 no . 3_667 H11C C3B 3.3048 no . 3_667 H11C C3C 3.4378 no . 3_667 H11C C4C 3.3747 no . 3_667 H11C C5C 3.4790 no . 3_667 H11C H2C 2.6332 no . 3_667 H11C H3D 2.3547 no . 3_667 H11C H3E 3.5052 no . 3_667 H11C H8B 2.9821 no . 3_667 H13A Cl3 3.0197 no . 3_666 H13A H6B 3.4222 no . 2_546 H13A H10B 3.3965 no . 2_546 H13B Cl1 2.9221 no . 2_546 H13B H3A 2.8813 no . 3_666 H13B H6B 3.4814 no . 2_546 H13C C5B 3.0877 no . 2_546 H13C C6B 3.2140 no . 2_546 H13C C21 3.1964 no . . H13C H5B 2.4419 no . 2_546 H13C H6B 2.6840 no . 2_546 H13C H21A 2.2109 no . . H13C H21B 3.5802 no . . H21A F1C 3.3591 no . . H21A C5B 3.4643 no . 2_546 H21A C9B 3.2138 no . . H21A C10B 3.3923 no . . H21A C12C 3.3214 no . . H21A C13C 2.7139 no . . H21A C14B 3.4781 no . . H21A C14C 3.5391 no . . H21A H5B 2.5147 no . 2_546 H21A H5C 3.0025 no . 3_667 H21A H13C 2.2109 no . . H21B F1A 2.3966 no . 2_556 H21B C9B 3.3057 no . . H21B C10B 2.8467 no . . H21B C11A 3.5586 no . 2_556 H21B C11B 3.2808 no . . H21B C12A 3.1165 no . 2_556 H21B H3C 2.7485 no . 2_546 H21B H5B 2.9667 no . 2_546 H21B H10B 2.8131 no . . H21B H11A 3.4205 no . 2_556 H21B H11B 3.5265 no . . H21B H13C 3.5802 no . . H22A O1A 2.7107 no . 4_464 H22A C1A 3.2963 no . 4_464 H22A C2C 3.4079 no . 4_464 H22A C3A 3.2624 no . 4_464 H22A C4A 3.4109 no . 4_464 H22A C5A 3.1995 no . 4_464 H22A C11B 3.4149 no . 2_555 H22A H1 3.1169 no . 4_464 H22A H2D 3.5461 no . 3_676 H22A H2F 2.6732 no . 4_464 H22A H3A 3.1163 no . 4_464 H22A H3F 3.2582 no . 4_464 H22A H5A 2.9176 no . 4_464 H22A H11B 3.3184 no . 2_555 H22B F1A 2.6995 no . 3_666 H22B C2B 3.3144 no . 3_676 H22B C12A 3.2493 no . 3_666 H22B H1A 3.3095 no . 3_676 H22B H2C 2.9739 no . 3_676 H22B H2D 2.8174 no . 3_676 H22B H2F 2.6469 no . 4_464 H22B H3F 2.6711 no . 4_464 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================