data_p21c _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H45 Cl2 Ir N4 O7 S2' _chemical_formula_weight 1117.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ir' 'Ir' -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.5249(9) _cell_length_b 17.4530(11) _cell_length_c 22.1208(14) _cell_angle_alpha 90.00 _cell_angle_beta 124.9780(10) _cell_angle_gamma 90.00 _cell_volume 4594.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.615 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2240 _exptl_absorpt_coefficient_mu 3.169 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57453 _diffrn_reflns_av_R_equivalents 0.0577 _diffrn_reflns_av_sigmaI/netI 0.0495 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 29.62 _reflns_number_total 12904 _reflns_number_gt 8912 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+4.1435P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12904 _refine_ls_number_parameters 589 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0766 _refine_ls_R_factor_gt 0.0434 _refine_ls_wR_factor_ref 0.1176 _refine_ls_wR_factor_gt 0.1034 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.168 _refine_ls_shift/su_mean 0.004 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 0.413715(5) 0.225134(4) 0.068789(3) 0.03234(2) Uani 1 1 d . . . S8 S 0.54471(4) 0.06616(3) 0.25938(2) 0.04650(15) Uani 1 1 d . . . S38 S 0.24356(3) 0.38026(3) -0.12604(2) 0.04358(14) Uani 1 1 d . . . O61 O 0.56279(10) 0.27984(8) 0.15538(7) 0.0459(4) Uani 1 1 d . . . O64 O 0.49668(10) 0.20679(8) 0.01540(7) 0.0463(4) Uani 1 1 d . . . O49 O 0.11154(12) 0.24477(10) -0.21241(7) 0.0563(5) Uani 1 1 d . . . O48 O 0.09329(11) 0.13901(9) -0.16592(6) 0.0505(5) Uani 1 1 d . . . O19 O 0.42671(10) 0.16213(9) 0.30200(6) 0.0480(4) Uani 1 1 d . . . O18 O 0.29482(9) 0.24735(8) 0.23060(6) 0.0375(4) Uani 1 1 d . . . O65 O 0.62973(11) 0.22331(11) -0.00576(8) 0.0671(6) Uani 1 1 d . . . N31 N 0.35396(10) 0.32053(9) 0.00394(7) 0.0343(4) Uani 1 1 d . . . N50 N 0.03432(18) -0.09650(12) -0.08677(11) 0.0761(8) Uani 1 1 d . . . N1 N 0.48320(10) 0.13215(9) 0.13736(7) 0.0337(4) Uani 1 1 d . . . N20 N -0.03388(12) 0.39359(11) 0.07362(9) 0.0538(6) Uani 1 1 d . . . C63 C 0.66602(15) 0.27520(14) 0.10179(11) 0.0551(7) Uani 1 1 d . . . H63 H 0.7349 0.2910 0.1100 0.066 Uiso 1 1 calc R . . C6 C 0.65439(16) -0.03842(14) 0.22303(12) 0.0604(8) Uani 1 1 d . . . H6 H 0.6840 -0.0662 0.2675 0.072 Uiso 1 1 calc R . . C12 C 0.25340(12) 0.28263(10) 0.11141(8) 0.0327(5) Uani 1 1 d . . . C11 C 0.34650(12) 0.23725(9) 0.12485(8) 0.0307(5) Uani 1 1 d . . . C42 C 0.21952(13) 0.10963(11) -0.03482(9) 0.0367(5) Uani 1 1 d . . . C45 C 0.09262(17) -0.02887(13) -0.06988(11) 0.0573(8) Uani 1 1 d . . . C40 C 0.23531(13) 0.22787(11) -0.08341(9) 0.0378(5) Uani 1 1 d . . . C37 C 0.32700(12) 0.44015(11) -0.04986(9) 0.0400(5) Uani 1 1 d . . . C49 C 0.14658(14) 0.20783(12) -0.15645(9) 0.0433(6) Uani 1 1 d . . . C35 C 0.41111(13) 0.55424(12) 0.01823(10) 0.0502(6) Uani 1 1 d . . . H35 H 0.4238 0.6078 0.0199 0.060 Uiso 1 1 calc R . . C62 C 0.64855(15) 0.29494(13) 0.15529(11) 0.0509(7) Uani 1 1 d . . . C7 C 0.58790(14) 0.02624(12) 0.20702(10) 0.0462(6) Uani 1 1 d . . . C34 C 0.46038(14) 0.51364(12) 0.08325(10) 0.0485(6) Uani 1 1 d . . . H34 H 0.5061 0.5400 0.1289 0.058 Uiso 1 1 calc R . . C23 C -0.06521(16) 0.38864(16) 0.12574(11) 0.0669(8) Uani 1 1 d . . . H23A H -0.0311 0.3423 0.1567 0.080 Uiso 1 1 calc R . . H23B H -0.1479 0.3842 0.0982 0.080 Uiso 1 1 calc R . . C16 C 0.13673(12) 0.32181(11) 0.15381(9) 0.0353(5) Uani 1 1 d . . . H16 H 0.1252 0.3215 0.1919 0.042 Uiso 1 1 calc R . . C46 C 0.06481(17) 0.02599(14) -0.12381(11) 0.0568(8) Uani 1 1 d . . . H46 H 0.0015 0.0179 -0.1730 0.068 Uiso 1 1 calc R . . C9 C 0.47406(12) 0.13656(10) 0.19344(8) 0.0334(5) Uani 1 1 d . . . C32 C 0.37962(11) 0.39801(10) 0.01582(8) 0.0350(4) Uani 1 1 d . . . C43 C 0.24405(14) 0.05463(11) 0.01891(10) 0.0435(6) Uani 1 1 d . . . H43 H 0.3046 0.0643 0.0686 0.052 Uiso 1 1 calc R . . C47 C 0.12748(15) 0.09133(12) -0.10687(9) 0.0442(6) Uani 1 1 d . . . C64 C 0.59147(13) 0.23418(12) 0.03674(10) 0.0453(6) Uani 1 1 d . . . C66 C 0.5554(2) 0.1876(2) -0.07384(13) 0.0824(10) Uani 1 1 d . . . H66A H 0.4794 0.2101 -0.0978 0.099 Uiso 1 1 calc R . . H66B H 0.5505 0.1323 -0.0661 0.099 Uiso 1 1 calc R . . C13 C 0.17752(13) 0.32258(12) 0.04586(9) 0.0416(5) Uani 1 1 d . . . H13 H 0.1910 0.3242 0.0086 0.050 Uiso 1 1 calc R . . C14 C 0.08435(14) 0.35953(12) 0.03330(10) 0.0453(6) Uani 1 1 d . . . H14 H 0.0349 0.3852 -0.0123 0.054 Uiso 1 1 calc R . . C15 C 0.06113(13) 0.35986(11) 0.08759(10) 0.0411(6) Uani 1 1 d . . . C10 C 0.40029(12) 0.19339(10) 0.18930(8) 0.0327(5) Uani 1 1 d . . . C41 C 0.27709(12) 0.18139(11) -0.02148(8) 0.0338(5) Uani 1 1 d . . . C51 C 0.0704(2) -0.15733(15) -0.03140(15) 0.0784(11) Uani 1 1 d . . . H51A H 0.1535 -0.1580 0.0021 0.094 Uiso 1 1 calc R . . H51B H 0.0454 -0.2076 -0.0565 0.094 Uiso 1 1 calc R . . C69 C 0.73630(17) 0.33932(17) 0.21875(14) 0.0743(10) Uani 1 1 d . . . H69A H 0.7139 0.3492 0.2522 0.111 Uiso 1 1 calc R . . H69B H 0.7470 0.3881 0.2016 0.111 Uiso 1 1 calc R . . H69C H 0.8068 0.3103 0.2449 0.111 Uiso 1 1 calc R . . C39 C 0.28103(12) 0.30367(11) -0.06689(8) 0.0366(5) Uani 1 1 d . . . C4 C 0.63414(16) -0.01899(15) 0.10857(11) 0.0612(7) Uani 1 1 d . . . H4 H 0.6503 -0.0356 0.0747 0.073 Uiso 1 1 calc R . . C3 C 0.57028(14) 0.04549(13) 0.09276(10) 0.0489(6) Uani 1 1 d . . . H3 H 0.5425 0.0736 0.0487 0.059 Uiso 1 1 calc R . . C2 C 0.54717(13) 0.06875(11) 0.14347(9) 0.0387(5) Uani 1 1 d . . . C36 C 0.34422(13) 0.51843(12) -0.04859(10) 0.0465(6) Uani 1 1 d . . . H36 H 0.3102 0.5467 -0.0932 0.056 Uiso 1 1 calc R . . C33 C 0.44468(13) 0.43514(12) 0.08351(9) 0.0421(5) Uani 1 1 d . . . H33 H 0.4774 0.4077 0.1285 0.051 Uiso 1 1 calc R . . C21 C -0.11820(18) 0.42910(19) 0.00334(13) 0.0884(9) Uani 1 1 d . . . H21B H -0.0809 0.4543 -0.0173 0.106 Uiso 1 1 calc R . . H21A H -0.1591 0.4688 0.0111 0.106 Uiso 1 1 calc R . . C19 C 0.37815(13) 0.19750(11) 0.24460(9) 0.0360(5) Uani 1 1 d . . . C17 C 0.22809(12) 0.28469(10) 0.16372(9) 0.0317(5) Uani 1 1 d . . . C24 C -0.0263(3) 0.4573(2) 0.17312(16) 0.1140(15) Uani 1 1 d . . . H24B H -0.0479 0.4533 0.2076 0.171 Uiso 1 1 calc R . . H24C H -0.0607 0.5030 0.1424 0.171 Uiso 1 1 calc R . . H24A H 0.0557 0.4611 0.2009 0.171 Uiso 1 1 calc R . . C54 C -0.1753(2) -0.0598(2) -0.17353(16) 0.1045(13) Uani 1 1 d . . . H54B H -0.2419 -0.0698 -0.2234 0.157 Uiso 1 1 calc R . . H54A H -0.1576 -0.0049 -0.1680 0.157 Uiso 1 1 calc R . . H54C H -0.1900 -0.0753 -0.1373 0.157 Uiso 1 1 calc R . . C53 C -0.0733(2) -0.10650(16) -0.16058(14) 0.0858(11) Uani 1 1 d . . . H53B H -0.0933 -0.1616 -0.1677 0.103 Uiso 1 1 calc R . . H53A H -0.0613 -0.0915 -0.1987 0.103 Uiso 1 1 calc R . . C67 C 0.5949(2) 0.1979(2) -0.12259(16) 0.0916(12) Uani 1 1 d . . . H67 H 0.6185 0.2482 -0.1240 0.110 Uiso 1 1 calc R . . C5 C 0.67597(17) -0.06081(15) 0.17282(12) 0.0648(8) Uani 1 1 d . . . H5 H 0.7199 -0.1053 0.1821 0.078 Uiso 1 1 calc R . . C44 C 0.18515(17) -0.01197(13) 0.00310(11) 0.0550(7) Uani 1 1 d . . . H44 H 0.2064 -0.0475 0.0415 0.066 Uiso 1 1 calc R . . C22 C -0.1994(2) 0.3707(3) -0.04988(17) 0.1386(19) Uani 1 1 d . . . H22B H -0.2548 0.3955 -0.0970 0.208 Uiso 1 1 calc R . . H22C H -0.2379 0.3468 -0.0300 0.208 Uiso 1 1 calc R . . H22A H -0.1589 0.3313 -0.0575 0.208 Uiso 1 1 calc R . . C52 C 0.0227(2) -0.1454(2) 0.01319(17) 0.1008(14) Uani 1 1 d . . . H51A H 0.0483 -0.1867 0.0495 0.151 Uiso 1 1 calc R . . H51B H -0.0595 -0.1457 -0.0198 0.151 Uiso 1 1 calc R . . H51C H 0.0484 -0.0960 0.0388 0.151 Uiso 1 1 calc R . . C68 C 0.6019(3) 0.1443(3) -0.1660(2) 0.1337(19) Uani 1 1 d . . . H68B H 0.5796 0.0928 -0.1673 0.160 Uiso 1 1 calc R . . H68A H 0.6289 0.1591 -0.1945 0.160 Uiso 1 1 calc R . . C501 C 0.8434(6) 0.3605(8) 0.7584(3) 0.211(5) Uiso 0.41 1 d PD A -1 H50A H 0.8226 0.4116 0.7664 0.253 Uiso 0.41 1 calc PR A -1 H50B H 0.7760 0.3275 0.7361 0.253 Uiso 0.41 1 calc PR A -1 Cl1 Cl 0.94633(16) 0.32259(14) 0.84360(11) 0.1023(4) Uiso 0.41 1 d PD A -1 Cl2 Cl 0.87854(16) 0.37056(14) 0.69338(11) 0.1023(4) Uiso 0.41 1 d PD A -1 C601 C 0.8329(6) 0.3481(6) 0.7808(5) 0.211(5) Uiso 0.14 1 d PD B -2 H60A H 0.7562 0.3537 0.7352 0.253 Uiso 0.14 1 calc PR B -2 H60B H 0.8338 0.3024 0.8076 0.253 Uiso 0.14 1 calc PR B -2 Cl3 Cl 0.9295(4) 0.3351(4) 0.7574(3) 0.1023(4) Uiso 0.14 1 d PD B -2 Cl4 Cl 0.8664(4) 0.4292(3) 0.8359(3) 0.1023(4) Uiso 0.14 1 d PD B -2 C500 C 0.9149(6) 0.3403(7) 0.7776(4) 0.211(5) Uiso 0.24 1 d PD C -3 H50C H 0.9930 0.3578 0.8140 0.253 Uiso 0.24 1 calc PR C -3 H50D H 0.9164 0.2863 0.7644 0.253 Uiso 0.24 1 calc PR C -3 Cl5 Cl 0.8332(3) 0.3503(3) 0.81295(19) 0.1207(8) Uiso 0.24 1 d PD C -3 Cl6 Cl 0.8476(3) 0.3985(3) 0.69936(19) 0.1207(8) Uiso 0.24 1 d PD C -3 C600 C 0.9121(8) 0.3128(6) 0.7631(4) 0.211(5) Uiso 0.22 1 d PD D -4 H60C H 0.9774 0.3303 0.7637 0.253 Uiso 0.22 1 calc PR D -4 H60D H 0.8787 0.2677 0.7302 0.253 Uiso 0.22 1 calc PR D -4 Cl7 Cl 0.8123(3) 0.3865(3) 0.7311(2) 0.1207(8) Uiso 0.22 1 d PD D -4 Cl8 Cl 0.9552(4) 0.2882(3) 0.8530(2) 0.1207(8) Uiso 0.22 1 d PD D -4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.03459(2) 0.03295(3) 0.03381(2) 0.00194(3) 0.02215(1) 0.00278(3) S8 0.04974(17) 0.0533(3) 0.03598(17) 0.01385(18) 0.02429(12) 0.02254(19) S38 0.04965(16) 0.0451(3) 0.04409(16) 0.01364(17) 0.03160(11) 0.00871(18) O61 0.0412(5) 0.0502(8) 0.0454(5) -0.0001(6) 0.0243(4) -0.0019(5) O64 0.0492(5) 0.0522(8) 0.0463(5) 0.0030(5) 0.0325(3) 0.0055(5) O49 0.0697(7) 0.0623(9) 0.0361(5) 0.0059(6) 0.0299(4) -0.0010(7) O48 0.0614(6) 0.0519(8) 0.0328(5) -0.0059(5) 0.0238(4) -0.0095(6) O19 0.0493(5) 0.0591(8) 0.0349(5) 0.0107(5) 0.0238(4) 0.0181(6) O18 0.0394(4) 0.0423(6) 0.0326(4) 0.0023(5) 0.0218(3) 0.0099(5) O65 0.0611(6) 0.0871(12) 0.0682(6) 0.0106(7) 0.0459(4) 0.0044(7) N31 0.0442(5) 0.0313(7) 0.0350(5) 0.0031(5) 0.0272(3) 0.0002(5) N50 0.0992(11) 0.0531(11) 0.0577(10) -0.0073(9) 0.0343(8) -0.0329(10) N1 0.0324(5) 0.0354(7) 0.0334(5) -0.0010(5) 0.0189(3) 0.0039(5) N20 0.0457(6) 0.0646(11) 0.0552(7) 0.0105(8) 0.0313(5) 0.0203(7) C63 0.0475(7) 0.0630(14) 0.0630(9) 0.0060(9) 0.0364(5) -0.0033(9) C6 0.0663(9) 0.0573(12) 0.0570(9) 0.0141(9) 0.0350(7) 0.0305(9) C12 0.0321(5) 0.0321(8) 0.0364(6) 0.0008(6) 0.0212(4) -0.0003(6) C11 0.0305(5) 0.0268(8) 0.0324(6) -0.0017(6) 0.0165(4) 0.0014(5) C42 0.0392(6) 0.0386(9) 0.0348(6) -0.0030(6) 0.0227(4) -0.0003(7) C45 0.0745(10) 0.0439(11) 0.0512(9) -0.0102(9) 0.0348(7) -0.0171(9) C40 0.0423(5) 0.0425(10) 0.0368(6) -0.0005(7) 0.0275(4) 0.0026(7) C37 0.0428(5) 0.0385(9) 0.0546(6) 0.0050(7) 0.0373(4) 0.0039(6) C49 0.0521(7) 0.0465(11) 0.0389(6) -0.0010(7) 0.0305(5) 0.0040(7) C35 0.0573(6) 0.0340(10) 0.0851(8) 0.0038(7) 0.0560(5) 0.0015(7) C62 0.0470(7) 0.0492(11) 0.0558(9) 0.0086(8) 0.0289(6) -0.0006(8) C7 0.0453(7) 0.0496(11) 0.0420(7) 0.0088(8) 0.0239(5) 0.0168(8) C34 0.0558(6) 0.0421(10) 0.0690(7) -0.0151(7) 0.0483(4) -0.0077(7) C23 0.0570(7) 0.0904(17) 0.0641(9) 0.0198(11) 0.0411(6) 0.0347(10) C16 0.0354(5) 0.0358(9) 0.0374(6) -0.0050(6) 0.0224(4) 0.0007(6) C46 0.0626(10) 0.0576(13) 0.0372(8) -0.0075(9) 0.0210(7) -0.0142(10) C9 0.0335(6) 0.0337(8) 0.0261(6) 0.0024(6) 0.0132(4) 0.0047(6) C32 0.0415(5) 0.0334(9) 0.0475(6) 0.0007(6) 0.0357(4) 0.0009(6) C43 0.0476(7) 0.0375(10) 0.0429(7) -0.0020(7) 0.0245(5) -0.0034(7) C47 0.0582(7) 0.0428(10) 0.0350(6) -0.0056(7) 0.0288(5) -0.0033(8) C64 0.0439(6) 0.0511(12) 0.0543(7) 0.0127(8) 0.0361(4) 0.0114(7) C66 0.0822(10) 0.102(2) 0.0852(11) 0.0002(14) 0.0610(7) -0.0068(14) C13 0.0432(6) 0.0452(10) 0.0415(7) 0.0076(7) 0.0273(4) 0.0075(7) C14 0.0458(7) 0.0476(10) 0.0451(7) 0.0172(7) 0.0275(5) 0.0151(7) C15 0.0379(6) 0.0401(10) 0.0447(7) 0.0027(7) 0.0233(5) 0.0080(7) C10 0.0336(5) 0.0332(8) 0.0328(6) 0.0004(6) 0.0199(4) 0.0028(6) C41 0.0366(5) 0.0361(9) 0.0338(6) -0.0011(6) 0.0232(4) 0.0050(6) C51 0.0879(14) 0.0507(14) 0.0831(14) -0.0098(12) 0.0410(11) -0.0166(12) C69 0.0474(9) 0.0850(18) 0.0851(13) -0.0001(13) 0.0348(8) -0.0151(11) C39 0.0445(5) 0.0407(9) 0.0373(6) 0.0078(6) 0.0309(4) 0.0060(6) C4 0.0617(8) 0.0708(14) 0.0554(9) 0.0007(9) 0.0361(6) 0.0260(9) C3 0.0492(7) 0.0583(12) 0.0411(7) 0.0011(8) 0.0270(5) 0.0139(8) C2 0.0367(6) 0.0396(9) 0.0367(7) 0.0002(7) 0.0192(5) 0.0085(7) C36 0.0494(6) 0.0405(10) 0.0683(8) 0.0125(7) 0.0447(5) 0.0101(7) C33 0.0509(6) 0.0388(10) 0.0518(7) -0.0018(7) 0.0383(4) -0.0015(7) C21 0.0783(9) 0.122(2) 0.0869(11) 0.0437(13) 0.0600(7) 0.0625(11) C19 0.0344(6) 0.0417(9) 0.0300(6) 0.0006(7) 0.0173(4) 0.0035(6) C17 0.0312(5) 0.0276(8) 0.0337(6) -0.0031(6) 0.0171(4) -0.0003(6) C24 0.1142(18) 0.118(2) 0.0737(16) -0.0089(17) 0.0328(13) 0.0522(17) C54 0.1008(15) 0.125(3) 0.0800(15) -0.0139(17) 0.0473(11) -0.0513(16) C53 0.1123(15) 0.0719(15) 0.0611(12) -0.0231(12) 0.0426(10) -0.0465(13) C67 0.0841(13) 0.112(2) 0.0805(14) 0.0090(16) 0.0484(10) -0.0030(16) C5 0.0638(9) 0.0642(13) 0.0637(10) 0.0057(10) 0.0350(7) 0.0339(9) C44 0.0731(10) 0.0391(11) 0.0460(9) -0.0009(8) 0.0301(7) -0.0066(9) C22 0.0651(15) 0.248(5) 0.0609(16) -0.027(2) 0.0117(12) 0.044(2) C52 0.1098(16) 0.079(2) 0.1204(18) 0.0143(16) 0.0698(12) -0.0064(16) C68 0.1080(18) 0.173(4) 0.128(2) -0.036(3) 0.0722(14) -0.026(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 C11 1.981(2) . ? Ir1 C41 1.9912(13) . ? Ir1 N31 2.0386(14) . ? Ir1 N1 2.0488(14) . ? Ir1 O61 2.1246(11) . ? Ir1 O64 2.1404(17) . ? S8 C9 1.7246(17) . ? S8 C7 1.747(3) . ? S38 C39 1.7259(19) . ? S38 C37 1.7492(17) . ? O61 C62 1.274(3) . ? O64 C64 1.266(2) . ? O49 C49 1.219(2) . ? O48 C49 1.378(3) . ? O48 C47 1.379(2) . ? O19 C19 1.210(2) . ? O18 C19 1.374(2) . ? O18 C17 1.3815(19) . ? O65 C64 1.352(3) . ? O65 C66 1.399(3) . ? N31 C39 1.3269(18) . ? N31 C32 1.387(2) . ? N50 C45 1.374(3) . ? N50 C51 1.472(3) . ? N50 C53 1.488(3) . ? N1 C9 1.323(3) . ? N1 C2 1.401(2) . ? N20 C15 1.363(3) . ? N20 C21 1.455(3) . ? N20 C23 1.465(4) . ? C63 C62 1.389(4) . ? C63 C64 1.403(3) . ? C6 C5 1.372(4) . ? C6 C7 1.393(3) . ? C12 C17 1.401(3) . ? C12 C13 1.404(2) . ? C12 C11 1.443(2) . ? C11 C10 1.397(2) . ? C42 C43 1.406(3) . ? C42 C47 1.410(2) . ? C42 C41 1.439(3) . ? C45 C46 1.397(3) . ? C45 C44 1.418(2) . ? C40 C41 1.396(2) . ? C40 C49 1.416(2) . ? C40 C39 1.431(3) . ? C37 C36 1.386(3) . ? C37 C32 1.401(2) . ? C35 C36 1.368(3) . ? C35 C34 1.379(3) . ? C62 C69 1.464(3) . ? C7 C2 1.387(3) . ? C34 C33 1.390(3) . ? C23 C24 1.474(4) . ? C16 C17 1.377(3) . ? C16 C15 1.396(2) . ? C46 C47 1.371(3) . ? C9 C10 1.424(3) . ? C32 C33 1.390(2) . ? C43 C44 1.365(3) . ? C66 C67 1.495(5) . ? C13 C14 1.376(3) . ? C14 C15 1.421(3) . ? C10 C19 1.434(3) . ? C51 C52 1.510(6) . ? C4 C3 1.370(3) . ? C4 C5 1.390(3) . ? C3 C2 1.403(3) . ? C21 C22 1.492(5) . ? C54 C53 1.566(5) . ? C67 C68 1.386(6) . ? C501 Cl1 1.730(7) . ? C501 Cl2 1.790(9) . ? C601 Cl4 1.746(10) . ? C601 Cl3 1.766(11) . ? C500 Cl6 1.744(9) . ? C500 Cl5 1.766(11) . ? C600 Cl7 1.755(11) . ? C600 Cl8 1.763(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 Ir1 C41 95.92(7) . . ? C11 Ir1 N31 100.93(7) . . ? C41 Ir1 N31 80.21(6) . . ? C11 Ir1 N1 80.29(7) . . ? C41 Ir1 N1 102.92(6) . . ? N31 Ir1 N1 176.56(5) . . ? C11 Ir1 O61 90.05(6) . . ? C41 Ir1 O61 172.37(7) . . ? N31 Ir1 O61 94.02(5) . . ? N1 Ir1 O61 82.74(5) . . ? C11 Ir1 O64 175.45(5) . . ? C41 Ir1 O64 86.67(7) . . ? N31 Ir1 O64 83.17(6) . . ? N1 Ir1 O64 95.50(6) . . ? O61 Ir1 O64 87.68(6) . . ? C9 S8 C7 89.37(10) . . ? C39 S38 C37 89.39(8) . . ? C62 O61 Ir1 125.70(14) . . ? C64 O64 Ir1 125.02(13) . . ? C49 O48 C47 121.07(13) . . ? C19 O18 C17 121.78(16) . . ? C64 O65 C66 116.06(19) . . ? C39 N31 C32 112.70(14) . . ? C39 N31 Ir1 112.30(12) . . ? C32 N31 Ir1 134.67(9) . . ? C45 N50 C51 121.56(17) . . ? C45 N50 C53 119.7(2) . . ? C51 N50 C53 118.5(2) . . ? C9 N1 C2 111.90(15) . . ? C9 N1 Ir1 112.12(12) . . ? C2 N1 Ir1 135.65(14) . . ? C15 N20 C21 123.3(2) . . ? C15 N20 C23 121.81(17) . . ? C21 N20 C23 114.53(19) . . ? C62 C63 C64 126.2(2) . . ? C5 C6 C7 118.1(2) . . ? C17 C12 C13 114.71(17) . . ? C17 C12 C11 120.15(14) . . ? C13 C12 C11 124.98(19) . . ? C10 C11 C12 114.88(18) . . ? C10 C11 Ir1 113.10(13) . . ? C12 C11 Ir1 132.02(13) . . ? C43 C42 C47 114.69(17) . . ? C43 C42 C41 125.81(13) . . ? C47 C42 C41 119.47(17) . . ? N50 C45 C46 121.69(17) . . ? N50 C45 C44 121.5(2) . . ? C46 C45 C44 116.8(2) . . ? C41 C40 C49 125.11(18) . . ? C41 C40 C39 114.18(13) . . ? C49 C40 C39 120.35(16) . . ? C36 C37 C32 120.77(15) . . ? C36 C37 S38 128.74(14) . . ? C32 C37 S38 110.49(14) . . ? O49 C49 O48 115.83(14) . . ? O49 C49 C40 127.2(2) . . ? O48 C49 C40 116.94(17) . . ? C36 C35 C34 120.95(19) . . ? O61 C62 C63 127.33(18) . . ? O61 C62 C69 115.0(2) . . ? C63 C62 C69 117.7(2) . . ? C2 C7 C6 121.5(2) . . ? C2 C7 S8 110.61(16) . . ? C6 C7 S8 127.93(18) . . ? C35 C34 C33 121.50(17) . . ? N20 C23 C24 110.2(3) . . ? C17 C16 C15 119.8(2) . . ? C47 C46 C45 121.02(16) . . ? N1 C9 C10 117.15(15) . . ? N1 C9 S8 114.88(14) . . ? C10 C9 S8 127.70(16) . . ? N31 C32 C33 126.98(16) . . ? N31 C32 C37 112.81(14) . . ? C33 C32 C37 120.13(17) . . ? C44 C43 C42 123.18(15) . . ? C46 C47 O48 114.90(14) . . ? C46 C47 C42 123.26(19) . . ? O48 C47 C42 121.83(18) . . ? O64 C64 O65 118.72(17) . . ? O64 C64 C63 127.6(2) . . ? O65 C64 C63 113.67(19) . . ? O65 C66 C67 110.1(2) . . ? C14 C13 C12 122.7(2) . . ? C13 C14 C15 120.91(16) . . ? N20 C15 C16 121.9(2) . . ? N20 C15 C14 120.67(16) . . ? C16 C15 C14 117.38(18) . . ? C11 C10 C9 114.03(18) . . ? C11 C10 C19 125.13(17) . . ? C9 C10 C19 120.56(15) . . ? C40 C41 C42 115.45(13) . . ? C40 C41 Ir1 112.58(13) . . ? C42 C41 Ir1 131.84(12) . . ? N50 C51 C52 111.5(3) . . ? N31 C39 C40 116.50(16) . . ? N31 C39 S38 114.50(14) . . ? C40 C39 S38 128.62(11) . . ? C3 C4 C5 121.8(3) . . ? C4 C3 C2 118.1(2) . . ? C7 C2 N1 113.2(2) . . ? C7 C2 C3 119.82(19) . . ? N1 C2 C3 126.95(17) . . ? C35 C36 C37 118.70(18) . . ? C34 C33 C32 117.85(17) . . ? N20 C21 C22 110.6(3) . . ? O19 C19 O18 117.9(2) . . ? O19 C19 C10 126.08(18) . . ? O18 C19 C10 116.03(14) . . ? C16 C17 O18 114.39(18) . . ? C16 C17 C12 124.46(15) . . ? O18 C17 C12 121.14(15) . . ? N50 C53 C54 115.3(3) . . ? C68 C67 C66 129.1(4) . . ? C6 C5 C4 120.6(2) . . ? C43 C44 C45 121.0(2) . . ? Cl1 C501 Cl2 116.5(5) . . ? Cl4 C601 Cl3 111.1(6) . . ? Cl6 C500 Cl5 104.2(5) . . ? Cl7 C600 Cl8 108.1(7) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 29.62 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.781 _refine_diff_density_min -0.807 _refine_diff_density_rms 0.126 {\rtf1\ansi\ansicpg1252\uc1 \deff0\deflang1033\deflangfe1033{\fonttbl{\f0\froman\fcharset0\fprq2{\*\pano se 02020603050405020304}Times New Roman;}{\f3\froman\fcharset2\fprq2{\*\panose 05050102010706020507}Symbol;} {\f17\froman\fcharset0\fprq0{\*\panose 00000000000000000000}CG Times (W1){\*\falt Times New Roman};}{\f49\froman\fcharset238\fprq2 Times New Roman CE;}{\f50\froman\fcharset204\fprq2 Times New Roman Cyr;} {\f52\froman\fcharset161\fprq2 Times New Roman Greek;}{\f53\froman\fcharset162\fprq2 Times New Roman Tur;}{\f54\froman\fcharset186\fprq2 Times New Roman Baltic;}}{\colortbl;\red0\green0\blue0;\red0\green0\blue255;\red0\green255\b lue255; \red0\green255\blue0;\red255\green0\blue255;\red255\green0\blue0;\red255\gre en255\blue0;\red255\green255\blue255;\red0\green0\blue128;\red0\green128\blu e128;\red0\green128\blue0;\red128\green0\blue128;\red128\green0\blue0;\red12 8\green128\blue0; \red128\green128\blue128;\red192\green192\blue192;}{\stylesheet{\widctlpar\a djustright \fs20\cgrid \snext0 Normal;}{\*\cs10 \additive Default Paragraph Font;}}{\info{\title TABLES}{\author Alex Yokochi & George Sheldrick}{\operator nrc} {\creatim\yr2003\mo4\dy15\hr8\min41}{\revtim\yr2003\mo4\dy15\hr8\min43}{\ver sion2}{\edmins2}{\nofpages15}{\nofwords2048}{\nofchars11674}{\*\company nrc}{\nofcharsws14336}{\vern113}}\margl1440\margr1440 \widowctrl\ftnbj\aenddoc\hyphcaps0\viewkind4\viewscale90 \fet0\sectd \linex0\sectdefaultcl {\*\pnseclvl1\pnucrm\pnstart1\pnindent720\pnhang{\pntxta .}}{\*\pnseclvl2\pnucltr\pnstart1\pnindent720\pnhang{\pntxta .}}{\*\pnseclvl3 \pndec\pnstart1\pnindent720\pnhang{\pntxta .}}{\*\pnseclvl4\pnlcltr\pnstart1\pnindent720\pnhang{\pntxta )}}{\*\pnseclvl5\pndec\pnstart1\pnindent720\pnhang{\pntxtb (}{\pntxta )}}{\*\pnseclvl6\pnlcltr\pnstart1\pnindent720\pnhang{\pntxtb (}{\pntxta )}} {\*\pnseclvl7\pnlcrm\pnstart1\pnindent720\pnhang{\pntxtb (}{\pntxta )}}{\*\pnseclvl8\pnlcltr\pnstart1\pnindent720\pnhang{\pntxtb (}{\pntxta )}}{\*\pnseclvl9\pnlcrm\pnstart1\pnindent720\pnhang{\pntxtb (}{\pntxta )}}\pard\plain \sl360\slmult0\nowidctlpar \tx4240\tx6800\tx8500\tx10200\tx11900\adjustright \fs20\cgrid {\fs24\cgrid0 }{\f17\cgrid0 Table 1. Crystal data and structure refinement for p21c. \par Identification code \tab p21c \par Empirical formula \tab C48 H45 Cl2 Ir N4 O7 S2 \par Formula weight \tab 1117.10 \par Temperature \tab 173(2) K \par Wavelength \tab 0.71073 \'c5 \par Crystal system \tab Monoclinic \par Space group \tab P21/c \par Unit cell dimensions\tab a = 14.5249(9) \'c5\tab }{\f3\cgrid0 \'61}{\f17\cgrid0 = 90\'b0. \par \tab b = 17.4530(11) \'c5\tab }{\f3\cgrid0 \'62}{\f17\cgrid0 = 124.978(10)\'b0. \par \tab c = 22.1208(14) \'c5\tab }{\f3\cgrid0 \'67}{\f17\cgrid0 = 90\'b0. \par Volume\tab 4594.8(5) \'c5}{\f17\fs14\up6\cgrid0 3}{\f17\cgrid0 \par Z\tab 4 \par Density (calculated)\tab 1.615 Mg/m}{\f17\fs14\up6\cgrid0 3}{\f17\cgrid0 \par Absorption coefficient\tab 3.169 mm}{\f17\fs14\up6\cgrid0 -1}{\f17\cgrid0 \par F(000)\tab 2240 \par Crystal size\tab 0.20 x 0.16 x 0.12 mm}{\f17\fs14\up6\cgrid0 3}{\f17\cgrid0 \par Theta range for data collection\tab 1.62 to 29.62\'b0. \par Index ranges\tab -20<=h<=20, -24<=k<=23, -30<=l<=30 \par Reflections collected\tab 57453 \par Independent reflections\tab 12904 [R(int) = 0.0577] \par Completeness to theta = 29.62\'b0\tab 99.6 % \par Refinement method\tab Full-matrix least-squares on F}{\f17\fs14\up6\cgrid0 2}{\f17\cgrid0 \par Data / restraints / parameters\tab 12904 / 12 / 589 \par Goodness-of-fit on F}{\f17\fs14\up6\cgrid0 2}{\f17\cgrid0 \tab 1.012 \par Final R indices [I>2sigma(I)]\tab R1 = 0.0434, wR2 = 0.1034 \par R indices (all data)\tab R1 = 0.0766, wR2 = 0.1176 \par Largest diff. peak and hole\tab 1.781 and -0.807 e.\'c5}{\f17\fs14\up6\cgrid0 -3}{\f17\fs24\cgrid0 \par }\pard \sl360\slmult0\nowidctlpar\tqc\tx2880\tqc\tx4320\tqc\tx5760\tqc\tx7200\tx119 00\adjustright {\f17\fs24\cgrid0 \page }{\f17\cgrid0 Table 2. Atomic coordinates ( x 10}{\f17\fs14\up6\cgrid0 4}{\f17\cgrid0 ) and equivalent isotropic displacement parameters (\'c5}{\f17\fs14\up6\cgrid0 2}{\f17\cgrid0 x 10}{\f17\fs14\up6\cgrid0 3}{\f17\cgrid0 ) \par for p21c. U(eq) is defined as one third of the trace of the orthogonalized U}{\f17\fs14\up6\cgrid0 ij}{\f17\cgrid0 tensor. \par ____________________________________________________________________________ ____ \par \tab x\tab y\tab z\tab U(eq) \par }\pard \sl360\slmult0\nowidctlpar\tqdec\tx2880\tqdec\tx4320\tqdec\tx5760\tqdec\tx72 00\tx11900\adjustright {\f17\cgrid0 ____________________________________________________________________________ ____ }{\f17\fs24\cgrid0 }{\f17\cgrid0 \par Ir(1)\tab 4137(1)\tab 2251(1)\tab 688(1)\tab 32(1) \par S(8)\tab 5447(1)\tab 662(1)\tab 2594(1)\tab 47(1) \par S(38)\tab 2436(1)\tab 3803(1)\tab -1260(1)\tab 44(1) \par O(61)\tab 5628(1)\tab 2798(1)\tab 1554(1)\tab 46(1) \par O(64)\tab 4967(1)\tab 2068(1)\tab 154(1)\tab 46(1) \par O(49)\tab 1115(1)\tab 2448(1)\tab -2124(1)\tab 56(1) \par O(48)\tab 933(1)\tab 1390(1)\tab -1659(1)\tab 51(1) \par O(19)\tab 4267(1)\tab 1621(1)\tab 3020(1)\tab 48(1) \par O(18)\tab 2948(1)\tab 2474(1)\tab 2306(1)\tab 38(1) \par O(65)\tab 6297(1)\tab 2233(1)\tab -58(1)\tab 67(1) \par N(31)\tab 3540(1)\tab 3205(1)\tab 39(1)\tab 34(1) \par N(50)\tab 343(2)\tab -965(1)\tab -868(1)\tab 76(1) \par N(1)\tab 4832(1)\tab 1322(1)\tab 1374(1)\tab 34(1) \par N(20)\tab -339(1)\tab 3936(1)\tab 736(1)\tab 54(1) \par C(63)\tab 6660(2)\tab 2752(1)\tab 1018(1)\tab 55(1) \par C(6)\tab 6544(2)\tab -384(1)\tab 2230(1)\tab 60(1) \par C(12)\tab 2534(1)\tab 2826(1)\tab 1114(1)\tab 33(1) \par C(11)\tab 3465(1)\tab 2373(1)\tab 1249(1)\tab 31(1) \par C(42)\tab 2195(1)\tab 1096(1)\tab -348(1)\tab 37(1) \par C(45)\tab 926(2)\tab -289(1)\tab -699(1)\tab 57(1) \par C(40)\tab 2353(1)\tab 2279(1)\tab -834(1)\tab 38(1) \par C(37)\tab 3270(1)\tab 4402(1)\tab -499(1)\tab 40(1) \par C(49)\tab 1466(1)\tab 2078(1)\tab -1565(1)\tab 43(1) \par C(35)\tab 4111(1)\tab 5542(1)\tab 182(1)\tab 50(1) \par C(62)\tab 6485(2)\tab 2949(1)\tab 1553(1)\tab 51(1) \par C(7)\tab 5879(1)\tab 262(1)\tab 2070(1)\tab 46(1) \par C(34)\tab 4604(1)\tab 5136(1)\tab 833(1)\tab 49(1) \par C(23)\tab -652(2)\tab 3886(2)\tab 1257(1)\tab 67(1) \par C(16)\tab 1367(1)\tab 3218(1)\tab 1538(1)\tab 35(1) \par C(46)\tab 648(2)\tab 260(1)\tab -1238(1)\tab 57(1) \par C(9)\tab 4741(1)\tab 1366(1)\tab 1934(1)\tab 33(1) \par C(32)\tab 3796(1)\tab 3980(1)\tab 158(1)\tab 35(1) \par C(43)\tab 2441(1)\tab 546(1)\tab 189(1)\tab 44(1) \par C(47)\tab 1275(2)\tab 913(1)\tab -1069(1)\tab 44(1) \par C(64)\tab 5915(1)\tab 2342(1)\tab 367(1)\tab 45(1) \par C(66)\tab 5554(2)\tab 1876(2)\tab -738(1)\tab 82(1) \par C(13)\tab 1775(1)\tab 3226(1)\tab 459(1)\tab 42(1) \par C(14)\tab 844(1)\tab 3595(1)\tab 333(1)\tab 45(1) \par C(15)\tab 611(1)\tab 3599(1)\tab 876(1)\tab 41(1) \par C(10)\tab 4003(1)\tab 1934(1)\tab 1893(1)\tab 33(1) \par C(41)\tab 2771(1)\tab 1814(1)\tab -215(1)\tab 34(1) \par C(51)\tab 704(2)\tab -1573(2)\tab -314(2)\tab 78(1) \par C(69)\tab 7363(2)\tab 3393(2)\tab 2188(1)\tab 74(1) \par C(39)\tab 2810(1)\tab 3037(1)\tab -669(1)\tab 37(1) \par C(4)\tab 6341(2)\tab -190(2)\tab 1086(1)\tab 61(1) \par C(3)\tab 5703(1)\tab 455(1)\tab 928(1)\tab 49(1) \par C(2)\tab 5472(1)\tab 688(1)\tab 1435(1)\tab 39(1) \par C(36)\tab 3442(1)\tab 5184(1)\tab -486(1)\tab 47(1) \par C(33)\tab 4447(1)\tab 4351(1)\tab 835(1)\tab 42(1) \par C(21)\tab -1182(2)\tab 4291(2)\tab 33(1)\tab 88(1) \par C(19)\tab 3781(1)\tab 1975(1)\tab 2446(1)\tab 36(1) \par C(17)\tab 2281(1)\tab 2847(1)\tab 1637(1)\tab 32(1) \par C(24)\tab -263(3)\tab 4573(2)\tab 1731(2)\tab 114(2) \par C(54)\tab -1753(2)\tab -598(2)\tab -1735(2)\tab 105(1) \par C(53)\tab -733(2)\tab -1065(2)\tab -1606(1)\tab 86(1) \par C(67)\tab 5949(2)\tab 1979(2)\tab -1226(2)\tab 92(1) \par C(5)\tab 6760(2)\tab -608(2)\tab 1728(1)\tab 65(1) \par C(44)\tab 1852(2)\tab -120(1)\tab 31(1)\tab 55(1) \par C(22)\tab -1994(2)\tab 3707(3)\tab -499(2)\tab 139(2) \par C(52)\tab 227(2)\tab -1454(2)\tab 132(2)\tab 101(1) \par C(68)\tab 6019(3)\tab 1443(3)\tab -1660(2)\tab 134(2) \par C(501)\tab 8434(6)\tab 3605(8)\tab 7584(3)\tab 211(5) \par Cl(1)\tab 9463(2)\tab 3226(1)\tab 8436(1)\tab 102(1) \par Cl(2)\tab 8785(2)\tab 3706(1)\tab 6934(1)\tab 102(1) \par C(601)\tab 8329(6)\tab 3481(6)\tab 7808(5)\tab 211(5) \par Cl(3)\tab 9295(4)\tab 3351(4)\tab 7574(3)\tab 102(1) \par Cl(4)\tab 8664(4)\tab 4292(3)\tab 8359(3)\tab 102(1) \par C(500)\tab 9149(6)\tab 3403(7)\tab 7776(4)\tab 211(5) \par Cl(5)\tab 8332(3)\tab 3503(3)\tab 8130(2)\tab 121(1) \par Cl(6)\tab 8476(3)\tab 3985(3)\tab 6994(2)\tab 121(1) \par C(600)\tab 9121(8)\tab 3128(6)\tab 7631(4)\tab 211(5) \par Cl(7)\tab 8123(3)\tab 3865(3)\tab 7311(2)\tab 121(1) \par Cl(8)\tab 9552(4)\tab 2882(3)\tab 8530(2)\tab 121(1) \par }\pard \sl360\slmult0\nowidctlpar\tqdec\tx2880\tx11900\adjustright {\f17\cgrid0 ____________________________________________________________________________ ____ \page }{\f17\fs24\cgrid0 }{\f17\cgrid0 Table 3. Bond lengths [\'c5] and angles [\'b0 ] for p21c. \par _____________________________________________________ \par Ir(1)-C(11) \tab 1.981(2) \par Ir(1)-C(41) \tab 1.9912(13) \par Ir(1)-N(31) \tab 2.0386(14) \par Ir(1)-N(1) \tab 2.0488(14) \par Ir(1)-O(61) \tab 2.1246(11) \par Ir(1)-O(64) \tab 2.1404(17) \par S(8)-C(9) \tab 1.7246(17) \par S(8)-C(7) \tab 1.747(3) \par S(38)-C(39) \tab 1.7259(19) \par S(38)-C(37) \tab 1.7492(17) \par O(61)-C(62) \tab 1.274(3) \par O(64)-C(64) \tab 1.266(2) \par O(49)-C(49) \tab 1.219(2) \par O(48)-C(49) \tab 1.378(3) \par O(48)-C(47) \tab 1.379(2) \par O(19)-C(19) \tab 1.210(2) \par O(18)-C(19) \tab 1.374(2) \par O(18)-C(17) \tab 1.3815(19) \par O(65)-C(64) \tab 1.352(3) \par O(65)-C(66) \tab 1.399(3) \par N(31)-C(39) \tab 1.3269(18) \par N(31)-C(32) \tab 1.387(2) \par N(50)-C(45) \tab 1.374(3) \par N(50)-C(51) \tab 1.472(3) \par N(50)-C(53) \tab 1.488(3) \par N(1)-C(9) \tab 1.323(3) \par N(1)-C(2) \tab 1.401(2) \par N(20)-C(15) \tab 1.363(3) \par N(20)-C(21) \tab 1.455(3) \par N(20)-C(23) \tab 1.465(4) \par C(63)-C(62) \tab 1.389(4) \par C(63)-C(64) \tab 1.403(3) \par C(6)-C(5) \tab 1.372(4) \par C(6)-C(7) \tab 1.393(3) \par C(12)-C(17) \tab 1.401(3) \par C(12)-C(13) \tab 1.404(2) \par C(12)-C(11) \tab 1.443(2) \par C(11)-C(10) \tab 1.397(2) \par C(42)-C(43) \tab 1.406(3) \par C(42)-C(47) \tab 1.410(2) \par C(42)-C(41) \tab 1.439(3) \par C(45)-C(46) \tab 1.397(3) \par C(45)-C(44) \tab 1.418(2) \par C(40)-C(41) \tab 1.396(2) \par C(40)-C(49) \tab 1.416(2) \par C(40)-C(39) \tab 1.431(3) \par C(37)-C(36) \tab 1.386(3) \par C(37)-C(32) \tab 1.401(2) \par C(35)-C(36) \tab 1.368(3) \par C(35)-C(34) \tab 1.379(3) \par C(62)-C(69) \tab 1.464(3) \par C(7)-C(2) \tab 1.387(3) \par C(34)-C(33) \tab 1.390(3) \par C(23)-C(24) \tab 1.474(4) \par C(16)-C(17) \tab 1.377(3) \par C(16)-C(15) \tab 1.396(2) \par C(46)-C(47) \tab 1.371(3) \par C(9)-C(10) \tab 1.424(3) \par C(32)-C(33) \tab 1.390(2) \par C(43)-C(44) \tab 1.365(3) \par C(66)-C(67) \tab 1.495(5) \par C(13)-C(14) \tab 1.376(3) \par C(14)-C(15) \tab 1.421(3) \par C(10)-C(19) \tab 1.434(3) \par C(51)-C(52) \tab 1.510(6) \par C(4)-C(3) \tab 1.370(3) \par C(4)-C(5) \tab 1.390(3) \par C(3)-C(2) \tab 1.403(3) \par C(21)-C(22) \tab 1.492(5) \par C(54)-C(53) \tab 1.566(5) \par C(67)-C(68) \tab 1.386(6) \par C(501)-Cl(1) \tab 1.730(7) \par C(501)-Cl(2) \tab 1.790(9) \par C(601)-Cl(4) \tab 1.746(10) \par C(601)-Cl(3) \tab 1.766(11) \par C(500)-Cl(6) \tab 1.744(9) \par C(500)-Cl(5) \tab 1.766(11) \par C(600)-Cl(7) \tab 1.755(11) \par C(600)-Cl(8) \tab 1.763(10) \par \par C(11)-Ir(1)-C(41)\tab 95.92(7) \par C(11)-Ir(1)-N(31)\tab 100.93(7) \par C(41)-Ir(1)-N(31)\tab 80.21(6) \par C(11)-Ir(1)-N(1)\tab 80.29(7) \par C(41)-Ir(1)-N(1)\tab 102.92(6) \par N(31)-Ir(1)-N(1)\tab 176.56(5) \par C(11)-Ir(1)-O(61)\tab 90.05(6) \par C(41)-Ir(1)-O(61)\tab 172.37(7) \par N(31)-Ir(1)-O(61)\tab 94.02(5) \par N(1)-Ir(1)-O(61)\tab 82.74(5) \par C(11)-Ir(1)-O(64)\tab 175.45(5) \par C(41)-Ir(1)-O(64)\tab 86.67(7) \par N(31)-Ir(1)-O(64)\tab 83.17(6) \par N(1)-Ir(1)-O(64)\tab 95.50(6) \par O(61)-Ir(1)-O(64)\tab 87.68(6) \par C(9)-S(8)-C(7)\tab 89.37(10) \par C(39)-S(38)-C(37)\tab 89.39(8) \par C(62)-O(61)-Ir(1)\tab 125.70(14) \par C(64)-O(64)-Ir(1)\tab 125.02(13) \par C(49)-O(48)-C(47)\tab 121.07(13) \par C(19)-O(18)-C(17)\tab 121.78(16) \par C(64)-O(65)-C(66)\tab 116.06(19) \par C(39)-N(31)-C(32)\tab 112.70(14) \par C(39)-N(31)-Ir(1)\tab 112.30(12) \par C(32)-N(31)-Ir(1)\tab 134.67(9) \par C(45)-N(50)-C(51)\tab 121.56(17) \par C(45)-N(50)-C(53)\tab 119.7(2) \par C(51)-N(50)-C(53)\tab 118.5(2) \par C(9)-N(1)-C(2)\tab 111.90(15) \par C(9)-N(1)-Ir(1)\tab 112.12(12) \par C(2)-N(1)-Ir(1)\tab 135.65(14) \par C(15)-N(20)-C(21)\tab 123.3(2) \par C(15)-N(20)-C(23)\tab 121.81(17) \par C(21)-N(20)-C(23)\tab 114.53(19) \par C(62)-C(63)-C(64)\tab 126.2(2) \par C(5)-C(6)-C(7)\tab 118.1(2) \par C(17)-C(12)-C(13)\tab 114.71(17) \par C(17)-C(12)-C(11)\tab 120.15(14) \par C(13)-C(12)-C(11)\tab 124.98(19) \par C(10)-C(11)-C(12)\tab 114.88(18) \par C(10)-C(11)-Ir(1)\tab 113.10(13) \par C(12)-C(11)-Ir(1)\tab 132.02(13) \par C(43)-C(42)-C(47)\tab 114.69(17) \par C(43)-C(42)-C(41)\tab 125.81(13) \par C(47)-C(42)-C(41)\tab 119.47(17) \par N(50)-C(45)-C(46)\tab 121.69(17) \par N(50)-C(45)-C(44)\tab 121.5(2) \par C(46)-C(45)-C(44)\tab 116.8(2) \par C(41)-C(40)-C(49)\tab 125.11(18) \par C(41)-C(40)-C(39)\tab 114.18(13) \par C(49)-C(40)-C(39)\tab 120.35(16) \par C(36)-C(37)-C(32)\tab 120.77(15) \par C(36)-C(37)-S(38)\tab 128.74(14) \par C(32)-C(37)-S(38)\tab 110.49(14) \par O(49)-C(49)-O(48)\tab 115.83(14) \par O(49)-C(49)-C(40)\tab 127.2(2) \par O(48)-C(49)-C(40)\tab 116.94(17) \par C(36)-C(35)-C(34)\tab 120.95(19) \par O(61)-C(62)-C(63)\tab 127.33(18) \par O(61)-C(62)-C(69)\tab 115.0(2) \par C(63)-C(62)-C(69)\tab 117.7(2) \par C(2)-C(7)-C(6)\tab 121.5(2) \par C(2)-C(7)-S(8)\tab 110.61(16) \par C(6)-C(7)-S(8)\tab 127.93(18) \par C(35)-C(34)-C(33)\tab 121.50(17) \par N(20)-C(23)-C(24)\tab 110.2(3) \par C(17)-C(16)-C(15)\tab 119.8(2) \par C(47)-C(46)-C(45)\tab 121.02(16) \par N(1)-C(9)-C(10)\tab 117.15(15) \par N(1)-C(9)-S(8)\tab 114.88(14) \par C(10)-C(9)-S(8)\tab 127.70(16) \par N(31)-C(32)-C(33)\tab 126.98(16) \par N(31)-C(32)-C(37)\tab 112.81(14) \par C(33)-C(32)-C(37)\tab 120.13(17) \par C(44)-C(43)-C(42)\tab 123.18(15) \par C(46)-C(47)-O(48)\tab 114.90(14) \par C(46)-C(47)-C(42)\tab 123.26(19) \par O(48)-C(47)-C(42)\tab 121.83(18) \par O(64)-C(64)-O(65)\tab 118.72(17) \par O(64)-C(64)-C(63)\tab 127.6(2) \par O(65)-C(64)-C(63)\tab 113.67(19) \par O(65)-C(66)-C(67)\tab 110.1(2) \par C(14)-C(13)-C(12)\tab 122.7(2) \par C(13)-C(14)-C(15)\tab 120.91(16) \par N(20)-C(15)-C(16)\tab 121.9(2) \par N(20)-C(15)-C(14)\tab 120.67(16) \par C(16)-C(15)-C(14)\tab 117.38(18) \par C(11)-C(10)-C(9)\tab 114.03(18) \par C(11)-C(10)-C(19)\tab 125.13(17) \par C(9)-C(10)-C(19)\tab 120.56(15) \par C(40)-C(41)-C(42)\tab 115.45(13) \par C(40)-C(41)-Ir(1)\tab 112.58(13) \par C(42)-C(41)-Ir(1)\tab 131.84(12) \par N(50)-C(51)-C(52)\tab 111.5(3) \par N(31)-C(39)-C(40)\tab 116.50(16) \par N(31)-C(39)-S(38)\tab 114.50(14) \par C(40)-C(39)-S(38)\tab 128.62(11) \par C(3)-C(4)-C(5)\tab 121.8(3) \par C(4)-C(3)-C(2)\tab 118.1(2) \par C(7)-C(2)-N(1)\tab 113.2(2) \par C(7)-C(2)-C(3)\tab 119.82(19) \par N(1)-C(2)-C(3)\tab 126.95(17) \par C(35)-C(36)-C(37)\tab 118.70(18) \par C(34)-C(33)-C(32)\tab 117.85(17) \par N(20)-C(21)-C(22)\tab 110.6(3) \par O(19)-C(19)-O(18)\tab 117.9(2) \par O(19)-C(19)-C(10)\tab 126.08(18) \par O(18)-C(19)-C(10)\tab 116.03(14) \par C(16)-C(17)-O(18)\tab 114.39(18) \par C(16)-C(17)-C(12)\tab 124.46(15) \par O(18)-C(17)-C(12)\tab 121.14(15) \par N(50)-C(53)-C(54)\tab 115.3(3) \par C(68)-C(67)-C(66)\tab 129.1(4) \par C(6)-C(5)-C(4)\tab 120.6(2) \par C(43)-C(44)-C(45)\tab 121.0(2) \par Cl(1)-C(501)-Cl(2)\tab 116.5(5) \par Cl(4)-C(601)-Cl(3)\tab 111.1(6) \par Cl(6)-C(500)-Cl(5)\tab 104.2(5) \par Cl(7)-C(600)-Cl(8)\tab 108.1(7) \par _____________________________________________________________ \par Symmetry transformations used to generate equivalent atoms: \par \par }\pard \sl360\slmult0\nowidctlpar\tqc\tx1200\tqc\tx2400\tqc\tx3600\tqc\tx4800\tqc\t x6000\tqc\tx7200\tx8400\adjustright {\f17\cgrid0 \page }{\f17\fs24\cgrid0 }{\f17\cgrid0 Table 4. Anisotropic displacement parameters (\'c5}{\f17\fs14\up6\cgrid0 2}{ \f17\cgrid0 x 10}{\f17\fs14\up6\cgrid0 3}{\f17\cgrid0 ) for p21c. The anisotropic \par displacement factor exponent takes the form: -2}{\f3\cgrid0 \'70}{\f17\fs14\up6\cgrid0 2}{\f17\cgrid0 [ h}{\f17\fs14\up6\cgrid0 2}{\f17\fs24\cgrid0 }{\f17\cgrid0 a*}{\f17\fs14\up6\cgrid0 2}{\f17\cgrid0 U}{\f17\fs14\up6\cgrid0 11}{\f17\cgrid0 + ... + 2 h k a* b* U}{\f17\fs14\up6\cgrid0 12}{\f17\cgrid0 ] \par ____________________________________________________________________________ __ \par \tab U}{\f17\fs14\up6\cgrid0 11}{\f17\cgrid0 \tab U}{\f17\fs14\up6\cgrid0 22}{\f17\cgrid0 \tab U}{\f17\fs14\up6\cgrid0 33}{\f17\cgrid0 \tab U}{\f17\fs14\up6\cgrid0 23}{\f17\cgrid0 \tab U}{\f17\fs14\up6\cgrid0 13}{\f17\cgrid0 \tab U}{\f17\fs14\up6\cgrid0 12}{\f17\cgrid0 \par ____________________________________________________________________________ __ \par Ir(1)\tab 35(1) \tab 33(1)\tab 34(1) \tab 2(1)\tab 22(1) \tab 3(1) \par S(8)\tab 50(1) \tab 53(1)\tab 36(1) \tab 14(1)\tab 24(1) \tab 23(1) \par S(38)\tab 50(1) \tab 45(1)\tab 44(1) \tab 14(1)\tab 32(1) \tab 9(1) \par O(61)\tab 41(1) \tab 50(1)\tab 45(1) \tab 0(1)\tab 24(1) \tab -2(1) \par O(64)\tab 49(1) \tab 52(1)\tab 46(1) \tab 3(1)\tab 33(1) \tab 6(1) \par O(49)\tab 70(1) \tab 62(1)\tab 36(1) \tab 6(1)\tab 30(1) \tab -1(1) \par O(48)\tab 61(1) \tab 52(1)\tab 33(1) \tab -6(1)\tab 24(1) \tab -10(1) \par O(19)\tab 49(1) \tab 59(1)\tab 35(1) \tab 11(1)\tab 24(1) \tab 18(1) \par O(18)\tab 39(1) \tab 42(1)\tab 33(1) \tab 2(1)\tab 22(1) \tab 10(1) \par O(65)\tab 61(1) \tab 87(1)\tab 68(1) \tab 11(1)\tab 46(1) \tab 4(1) \par N(31)\tab 44(1) \tab 31(1)\tab 35(1) \tab 3(1)\tab 27(1) \tab 0(1) \par N(50)\tab 99(1) \tab 53(1)\tab 58(1) \tab -7(1)\tab 34(1) \tab -33(1) \par N(1)\tab 32(1) \tab 35(1)\tab 33(1) \tab -1(1)\tab 19(1) \tab 4(1) \par N(20)\tab 46(1) \tab 65(1)\tab 55(1) \tab 11(1)\tab 31(1) \tab 20(1) \par C(63)\tab 48(1) \tab 63(1)\tab 63(1) \tab 6(1)\tab 36(1) \tab -3(1) \par C(6)\tab 66(1) \tab 57(1)\tab 57(1) \tab 14(1)\tab 35(1) \tab 31(1) \par C(12)\tab 32(1) \tab 32(1)\tab 36(1) \tab 1(1)\tab 21(1) \tab 0(1) \par C(11)\tab 31(1) \tab 27(1)\tab 32(1) \tab -2(1)\tab 17(1) \tab 1(1) \par C(42)\tab 39(1) \tab 39(1)\tab 35(1) \tab -3(1)\tab 23(1) \tab 0(1) \par C(45)\tab 75(1) \tab 44(1)\tab 51(1) \tab -10(1)\tab 35(1) \tab -17(1) \par C(40)\tab 42(1) \tab 43(1)\tab 37(1) \tab -1(1)\tab 28(1) \tab 3(1) \par C(37)\tab 43(1) \tab 39(1)\tab 55(1) \tab 5(1)\tab 37(1) \tab 4(1) \par C(49)\tab 52(1) \tab 47(1)\tab 39(1) \tab -1(1)\tab 31(1) \tab 4(1) \par C(35)\tab 57(1) \tab 34(1)\tab 85(1) \tab 4(1)\tab 56(1) \tab 2(1) \par C(62)\tab 47(1) \tab 49(1)\tab 56(1) \tab 9(1)\tab 29(1) \tab -1(1) \par C(7)\tab 45(1) \tab 50(1)\tab 42(1) \tab 9(1)\tab 24(1) \tab 17(1) \par C(34)\tab 56(1) \tab 42(1)\tab 69(1) \tab -15(1)\tab 48(1) \tab -8(1) \par C(23)\tab 57(1) \tab 90(2)\tab 64(1) \tab 20(1)\tab 41(1) \tab 35(1) \par C(16)\tab 35(1) \tab 36(1)\tab 37(1) \tab -5(1)\tab 22(1) \tab 1(1) \par C(46)\tab 63(1) \tab 58(1)\tab 37(1) \tab -8(1)\tab 21(1) \tab -14(1) \par C(9)\tab 34(1) \tab 34(1)\tab 26(1) \tab 2(1)\tab 13(1) \tab 5(1) \par C(32)\tab 41(1) \tab 33(1)\tab 48(1) \tab 1(1)\tab 36(1) \tab 1(1) \par C(43)\tab 48(1) \tab 38(1)\tab 43(1) \tab -2(1)\tab 25(1) \tab -3(1) \par C(47)\tab 58(1) \tab 43(1)\tab 35(1) \tab -6(1)\tab 29(1) \tab -3(1) \par C(64)\tab 44(1) \tab 51(1)\tab 54(1) \tab 13(1)\tab 36(1) \tab 11(1) \par C(66)\tab 82(1) \tab 102(2)\tab 85(1) \tab 0(1)\tab 61(1) \tab -7(1) \par C(13)\tab 43(1) \tab 45(1)\tab 41(1) \tab 8(1)\tab 27(1) \tab 8(1) \par C(14)\tab 46(1) \tab 48(1)\tab 45(1) \tab 17(1)\tab 28(1) \tab 15(1) \par C(15)\tab 38(1) \tab 40(1)\tab 45(1) \tab 3(1)\tab 23(1) \tab 8(1) \par C(10)\tab 34(1) \tab 33(1)\tab 33(1) \tab 0(1)\tab 20(1) \tab 3(1) \par C(41)\tab 37(1) \tab 36(1)\tab 34(1) \tab -1(1)\tab 23(1) \tab 5(1) \par C(51)\tab 88(1) \tab 51(1)\tab 83(1) \tab -10(1)\tab 41(1) \tab -17(1) \par C(69)\tab 47(1) \tab 85(2)\tab 85(1) \tab 0(1)\tab 35(1) \tab -15(1) \par C(39)\tab 45(1) \tab 41(1)\tab 37(1) \tab 8(1)\tab 31(1) \tab 6(1) \par C(4)\tab 62(1) \tab 71(1)\tab 55(1) \tab 1(1)\tab 36(1) \tab 26(1) \par C(3)\tab 49(1) \tab 58(1)\tab 41(1) \tab 1(1)\tab 27(1) \tab 14(1) \par C(2)\tab 37(1) \tab 40(1)\tab 37(1) \tab 0(1)\tab 19(1) \tab 9(1) \par C(36)\tab 49(1) \tab 41(1)\tab 68(1) \tab 13(1)\tab 45(1) \tab 10(1) \par C(33)\tab 51(1) \tab 39(1)\tab 52(1) \tab -2(1)\tab 38(1) \tab -2(1) \par C(21)\tab 78(1) \tab 122(2)\tab 87(1) \tab 44(1)\tab 60(1) \tab 63(1) \par C(19)\tab 34(1) \tab 42(1)\tab 30(1) \tab 1(1)\tab 17(1) \tab 4(1) \par C(17)\tab 31(1) \tab 28(1)\tab 34(1) \tab -3(1)\tab 17(1) \tab 0(1) \par C(24)\tab 114(2) \tab 118(2)\tab 74(2) \tab -9(2)\tab 33(1) \tab 52(2) \par C(54)\tab 101(2) \tab 125(3)\tab 80(2) \tab -14(2)\tab 47(1) \tab -51(2) \par C(53)\tab 112(2) \tab 72(2)\tab 61(1) \tab -23(1)\tab 43(1) \tab -47(1) \par C(67)\tab 84(1) \tab 112(2)\tab 81(1) \tab 9(2)\tab 48(1) \tab -3(2) \par C(5)\tab 64(1) \tab 64(1)\tab 64(1) \tab 6(1)\tab 35(1) \tab 34(1) \par C(44)\tab 73(1) \tab 39(1)\tab 46(1) \tab -1(1)\tab 30(1) \tab -7(1) \par C(22)\tab 65(2) \tab 248(5)\tab 61(2) \tab -27(2)\tab 12(1) \tab 44(2) \par C(52)\tab 110(2) \tab 79(2)\tab 120(2) \tab 14(2)\tab 70(1) \tab -6(2) \par C(68)\tab 108(2) \tab 173(4)\tab 128(2) \tab -36(3)\tab 72(1) \tab -26(2) \par }\pard \sl360\slmult0\nowidctlpar\tqc\tx2880\tqc\tx4320\tqc\tx5760\tqc\tx7200\tx119 00\adjustright {\f17\cgrid0 ____________________________________________________________________________ __ \page }{\f17\fs24\cgrid0 }{\f17\cgrid0 Table 5. Hydrogen coordinates ( x 10}{\f17\fs14\up6\cgrid0 4}{\f17\cgrid0 ) and isotropic displacement parameters (\'c5}{\f17\fs14\up6\cgrid0 2}{\f17\cgrid0 x 10}{\f17\fs24\cgrid0 }{\f17\fs14\up6\cgrid0 3}{\f17\cgrid0 ) \par for p21c. \par ____________________________________________________________________________ ____ \par \tab x \tab y \tab z \tab U(eq) \par ____________________________________________________________________________ ____ \par }\pard \sl360\slmult0\nowidctlpar\tqdec\tx2880\tqdec\tx4320\tqdec\tx5760\tqdec\tx72 00\tx11900\adjustright {\f17\fs24\cgrid0 }{\f17\cgrid0 \par H(63)\tab 7349\tab 2910\tab 1100\tab 66 \par H(6)\tab 6840\tab -662\tab 2675\tab 72 \par H(35)\tab 4238\tab 6078\tab 199\tab 60 \par H(34)\tab 5061\tab 5400\tab 1289\tab 58 \par H(23A)\tab -311\tab 3423\tab 1567\tab 80 \par H(23B)\tab -1479\tab 3842\tab 982\tab 80 \par H(16)\tab 1252\tab 3215\tab 1919\tab 42 \par H(46)\tab 15\tab 179\tab -1730\tab 68 \par H(43)\tab 3046\tab 643\tab 686\tab 52 \par H(66A)\tab 4794\tab 2101\tab -978\tab 99 \par H(66B)\tab 5505\tab 1323\tab -661\tab 99 \par H(13)\tab 1910\tab 3242\tab 86\tab 50 \par H(14)\tab 349\tab 3852\tab -123\tab 54 \par H(51A)\tab 1535\tab -1580\tab 21\tab 94 \par H(51B)\tab 454\tab -2076\tab -565\tab 94 \par H(69A)\tab 7139\tab 3492\tab 2522\tab 111 \par H(69B)\tab 7470\tab 3881\tab 2016\tab 111 \par H(69C)\tab 8068\tab 3103\tab 2449\tab 111 \par H(4)\tab 6503\tab -356\tab 747\tab 73 \par H(3)\tab 5425\tab 736\tab 487\tab 59 \par H(36)\tab 3102\tab 5467\tab -932\tab 56 \par H(33)\tab 4774\tab 4077\tab 1285\tab 51 \par H(21B)\tab -809\tab 4543\tab -173\tab 106 \par H(21A)\tab -1591\tab 4688\tab 111\tab 106 \par H(24B)\tab -479\tab 4533\tab 2076\tab 171 \par H(24C)\tab -607\tab 5030\tab 1424\tab 171 \par H(24A)\tab 557\tab 4611\tab 2009\tab 171 \par H(54B)\tab -2419\tab -698\tab -2234\tab 157 \par H(54A)\tab -1576\tab -49\tab -1680\tab 157 \par H(54C)\tab -1900\tab -753\tab -1373\tab 157 \par H(53B)\tab -933\tab -1616\tab -1677\tab 103 \par H(53A)\tab -613\tab -915\tab -1987\tab 103 \par H(67)\tab 6185\tab 2482\tab -1240\tab 110 \par H(5)\tab 7199\tab -1053\tab 1821\tab 78 \par H(44)\tab 2064\tab -475\tab 415\tab 66 \par H(22B)\tab -2548\tab 3955\tab -970\tab 208 \par H(22C)\tab -2379\tab 3468\tab -300\tab 208 \par H(22A)\tab -1589\tab 3313\tab -575\tab 208 \par H(51A)\tab 483\tab -1867\tab 495\tab 151 \par H(51B)\tab -595\tab -1457\tab -198\tab 151 \par H(51C)\tab 484\tab -960\tab 388\tab 151 \par H(68B)\tab 5796\tab 928\tab -1673\tab 160 \par H(68A)\tab 6289\tab 1591\tab -1945\tab 160 \par H(50A)\tab 8226\tab 4116\tab 7664\tab 253 \par H(50B)\tab 7760\tab 3275\tab 7361\tab 253 \par H(60A)\tab 7562\tab 3537\tab 7352\tab 253 \par H(60B)\tab 8338\tab 3024\tab 8076\tab 253 \par H(50C)\tab 9930\tab 3578\tab 8140\tab 253 \par H(50D)\tab 9164\tab 2863\tab 7644\tab 253 \par H(60C)\tab 9774\tab 3303\tab 7637\tab 253 \par H(60D)\tab 8787\tab 2677\tab 7302\tab 253 \par ____________________________________________________________________________ ____ \page }{\f17\fs24\cgrid0 }{ \par }}