data_chr051906_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H33 B11 Cl6 Ir O P' _chemical_formula_weight 988.36 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' 'B' 'B' 0.0013 0.0007 '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' 'P' 'P' 0.1023 0.0942 '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' 'Ir' 'Ir' -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/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 17.9090(16) _cell_length_b 13.3238(11) _cell_length_c 16.8338(15) _cell_angle_alpha 90.00 _cell_angle_beta 102.007(5) _cell_angle_gamma 90.00 _cell_volume 3928.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8911 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 28.52 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.671 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1928 _exptl_absorpt_coefficient_mu 3.876 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3702 _exptl_absorpt_correction_T_max 0.7731 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 69940 _diffrn_reflns_av_R_equivalents 0.0603 _diffrn_reflns_av_sigmaI/netI 0.0612 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 30.51 _reflns_number_total 11981 _reflns_number_gt 8804 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0255P)^2^+1.0623P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11981 _refine_ls_number_parameters 472 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0622 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.0684 _refine_ls_wR_factor_gt 0.0602 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 0.190456(6) 0.734592(8) 0.144709(7) 0.01531(4) Uani 1 1 d . . . C1" C 0.06508(19) 0.7742(3) 0.1333(2) 0.0311(8) Uani 1 1 d . . . H1" H 0.0312 0.7943 0.0847 0.037 Uiso 1 1 calc R . . C2" C 0.07304(18) 0.6719(2) 0.1529(2) 0.0281(8) Uani 1 1 d . . . H2" H 0.0444 0.6234 0.1179 0.034 Uiso 1 1 calc R . . C3" C 0.12302(18) 0.6413(2) 0.2240(2) 0.0261(8) Uani 1 1 d . . . H3" H 0.1275 0.5724 0.2388 0.031 Uiso 1 1 calc R . . C4" C 0.16633(18) 0.7141(2) 0.27293(19) 0.0249(7) Uani 1 1 d . . . H4" H 0.2024 0.6938 0.3199 0.030 Uiso 1 1 calc R . . C5" C 0.15747(19) 0.8170(2) 0.2539(2) 0.0294(8) Uani 1 1 d . . . H5" H 0.1864 0.8656 0.2885 0.035 Uiso 1 1 calc R . . C6" C 0.10628(19) 0.8471(2) 0.1843(2) 0.0299(8) Uani 1 1 d . . . H6" H 0.0993 0.9163 0.1714 0.036 Uiso 1 1 calc R . . C1# C 0.19957(17) 0.7204(2) 0.0389(2) 0.0231(7) Uani 1 1 d . . . O1# O 0.20586(13) 0.71178(19) -0.02712(14) 0.0361(6) Uani 1 1 d . . . P1 P 0.31984(4) 0.73993(5) 0.17911(5) 0.01430(15) Uani 1 1 d . . . C1 C 0.36200(17) 0.8572(2) 0.15433(17) 0.0163(6) Uani 1 1 d . . . C2 C 0.31937(17) 0.9225(2) 0.09789(17) 0.0182(6) Uani 1 1 d . . . H2 H 0.2689 0.9049 0.0717 0.022 Uiso 1 1 calc R . . C3 C 0.35032(18) 1.0138(2) 0.07953(18) 0.0220(7) Uani 1 1 d . . . H3 H 0.3209 1.0582 0.0412 0.026 Uiso 1 1 calc R . . C4 C 0.42385(19) 1.0390(2) 0.1175(2) 0.0277(8) Uani 1 1 d . . . H4 H 0.4453 1.1006 0.1047 0.033 Uiso 1 1 calc R . . C5 C 0.46669(19) 0.9745(2) 0.1743(2) 0.0265(7) Uani 1 1 d . . . H5 H 0.5171 0.9925 0.2006 0.032 Uiso 1 1 calc R . . C6 C 0.43621(17) 0.8846(2) 0.19259(18) 0.0210(7) Uani 1 1 d . . . H6 H 0.4658 0.8410 0.2315 0.025 Uiso 1 1 calc R . . C7 C 0.36883(16) 0.6372(2) 0.13851(17) 0.0153(6) Uani 1 1 d . . . C8 C 0.44667(16) 0.6412(2) 0.13653(17) 0.0183(6) Uani 1 1 d . . . H8 H 0.4751 0.7006 0.1530 0.022 Uiso 1 1 calc R . . C9 C 0.48229(18) 0.5588(2) 0.11056(18) 0.0217(7) Uani 1 1 d . . . H9 H 0.5349 0.5621 0.1090 0.026 Uiso 1 1 calc R . . C10 C 0.44167(18) 0.4716(2) 0.08692(18) 0.0240(7) Uani 1 1 d . . . H10 H 0.4664 0.4153 0.0692 0.029 Uiso 1 1 calc R . . C11 C 0.36523(18) 0.4668(2) 0.08920(18) 0.0215(7) Uani 1 1 d . . . H11 H 0.3375 0.4068 0.0736 0.026 Uiso 1 1 calc R . . C12 C 0.32844(18) 0.5494(2) 0.11421(17) 0.0203(7) Uani 1 1 d . . . H12 H 0.2756 0.5458 0.1147 0.024 Uiso 1 1 calc R . . C13 C 0.35527(16) 0.7291(2) 0.28821(17) 0.0156(6) Uani 1 1 d . . . C14 C 0.37263(16) 0.6353(2) 0.32351(18) 0.0181(6) Uani 1 1 d . . . H14 H 0.3667 0.5769 0.2904 0.022 Uiso 1 1 calc R . . C15 C 0.39850(17) 0.6265(2) 0.40672(18) 0.0219(7) Uani 1 1 d . . . H15 H 0.4113 0.5623 0.4303 0.026 Uiso 1 1 calc R . . C16 C 0.40581(17) 0.7112(2) 0.45579(18) 0.0208(7) Uani 1 1 d . . . H16 H 0.4241 0.7052 0.5128 0.025 Uiso 1 1 calc R . . C17 C 0.38623(17) 0.8045(2) 0.42116(18) 0.0210(7) Uani 1 1 d . . . H17 H 0.3902 0.8624 0.4547 0.025 Uiso 1 1 calc R . . C18 C 0.36109(17) 0.8139(2) 0.33833(17) 0.0189(6) Uani 1 1 d . . . H18 H 0.3477 0.8781 0.3152 0.023 Uiso 1 1 calc R . . C1' C 0.26752(19) 0.2610(2) 0.6922(2) 0.0250(7) Uani 1 1 d D . . H1' H 0.2853(8) 0.2623(10) 0.6427(11) 0.030 Uiso 1 1 d D . . B2' B 0.2224(2) 0.1555(3) 0.7136(2) 0.0227(8) Uani 1 1 d D . . H2' H 0.2117 0.0872 0.6740 0.027 Uiso 1 1 calc R . . B3' B 0.1722(2) 0.2693(2) 0.6860(2) 0.0202(7) Uani 1 1 d D . . H3' H 0.1284 0.2758 0.6281 0.024 Uiso 1 1 calc R . . B4' B 0.2340(2) 0.3708(3) 0.7232(2) 0.0226(8) Uani 1 1 d D . . H4' H 0.2308 0.4442 0.6902 0.027 Uiso 1 1 calc R . . B5' B 0.3232(2) 0.3184(3) 0.7739(2) 0.0252(8) Uani 1 1 d D . . H5' H 0.3786 0.3575 0.7738 0.030 Uiso 1 1 calc R . . B6' B 0.3160(2) 0.1858(3) 0.7682(2) 0.0263(8) Uani 1 1 d D . . H6' H 0.3665 0.1378 0.7645 0.032 Uiso 1 1 calc R . . B7' B 0.2444(2) 0.1475(2) 0.8208(2) 0.0202(8) Uani 1 1 d . . . B8' B 0.1552(2) 0.1993(2) 0.7701(2) 0.0190(7) Uani 1 1 d . . . B9' B 0.1631(2) 0.3324(2) 0.7761(2) 0.0191(7) Uani 1 1 d . . . B10' B 0.2570(2) 0.3630(3) 0.8307(2) 0.0218(8) Uani 1 1 d . . . B11' B 0.3082(2) 0.2483(2) 0.8582(2) 0.0217(8) Uani 1 1 d . . . B12' B 0.2086(2) 0.2572(2) 0.8608(2) 0.0187(7) Uani 1 1 d . . . Cl1' Cl 0.24615(5) 0.02961(5) 0.87286(5) 0.02845(19) Uani 1 1 d . . . Cl2' Cl 0.06725(4) 0.13416(5) 0.76770(5) 0.02471(17) Uani 1 1 d . . . Cl3' Cl 0.08303(5) 0.41144(5) 0.78153(5) 0.02528(18) Uani 1 1 d . . . Cl4' Cl 0.27323(5) 0.47315(5) 0.89289(5) 0.0310(2) Uani 1 1 d . . . Cl5' Cl 0.38020(5) 0.23710(6) 0.94977(5) 0.02959(19) Uani 1 1 d . . . Cl6' Cl 0.17693(5) 0.25524(5) 0.95453(5) 0.02695(18) Uani 1 1 d . . . C1S C 0.0464(2) 0.0734(2) 0.5407(2) 0.0343(9) Uani 1 1 d . . . H1S H 0.0786 0.1243 0.5688 0.041 Uiso 1 1 calc R . . C2S C 0.07343(19) 0.0109(3) 0.4876(2) 0.0325(8) Uani 1 1 d . . . H2S H 0.1240 0.0183 0.4792 0.039 Uiso 1 1 calc R . . C3S C 0.0260(2) -0.0627(2) 0.4470(2) 0.0343(9) Uani 1 1 d . . . H3S H 0.0440 -0.1060 0.4102 0.041 Uiso 1 1 calc R . . C4S C 1.0589(2) 0.5242(3) 0.4615(2) 0.0461(10) Uani 1 1 d . . . H4S H 1.0991 0.5404 0.4349 0.055 Uiso 1 1 calc R . . C5S C 0.9888(2) 0.5723(3) 0.4403(2) 0.0477(11) Uani 1 1 d . . . H5S H 0.9812 0.6225 0.3993 0.057 Uiso 1 1 calc R . . C6S C 0.9308(2) 0.5480(3) 0.4779(2) 0.0478(11) Uani 1 1 d . . . H6S H 0.8828 0.5807 0.4624 0.057 Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.01485(6) 0.01745(6) 0.01361(6) -0.00104(5) 0.00292(4) -0.00068(4) C1" 0.0159(17) 0.051(2) 0.027(2) 0.0082(16) 0.0065(15) 0.0091(15) C2" 0.0169(18) 0.043(2) 0.027(2) -0.0145(15) 0.0106(15) -0.0107(14) C3" 0.0253(19) 0.0219(16) 0.037(2) 0.0032(14) 0.0189(16) -0.0019(13) C4" 0.0201(18) 0.040(2) 0.0165(17) 0.0021(14) 0.0084(14) 0.0049(14) C5" 0.031(2) 0.0315(19) 0.030(2) -0.0163(15) 0.0177(17) -0.0098(15) C6" 0.030(2) 0.0227(17) 0.044(2) 0.0036(15) 0.0236(18) 0.0068(14) C1# 0.0141(16) 0.0332(18) 0.0205(18) 0.0003(14) 0.0003(13) -0.0044(13) O1# 0.0329(15) 0.0615(16) 0.0141(13) -0.0031(11) 0.0054(11) -0.0061(12) P1 0.0150(4) 0.0160(3) 0.0122(4) -0.0006(3) 0.0035(3) -0.0008(3) C1 0.0200(17) 0.0151(14) 0.0157(16) -0.0042(11) 0.0080(13) -0.0020(11) C2 0.0211(17) 0.0192(15) 0.0152(16) -0.0026(12) 0.0060(13) -0.0022(12) C3 0.031(2) 0.0190(15) 0.0179(17) 0.0038(12) 0.0104(14) 0.0014(13) C4 0.037(2) 0.0209(16) 0.030(2) 0.0014(14) 0.0171(17) -0.0070(14) C5 0.0241(18) 0.0260(17) 0.0287(19) -0.0002(14) 0.0042(15) -0.0079(13) C6 0.0222(18) 0.0238(16) 0.0173(17) 0.0030(12) 0.0048(14) 0.0002(13) C7 0.0167(16) 0.0184(14) 0.0112(15) 0.0011(11) 0.0040(12) 0.0004(11) C8 0.0169(17) 0.0249(16) 0.0123(16) -0.0010(12) 0.0015(13) -0.0005(12) C9 0.0179(17) 0.0293(17) 0.0172(17) 0.0013(13) 0.0021(13) 0.0057(13) C10 0.029(2) 0.0252(16) 0.0173(17) -0.0019(13) 0.0044(14) 0.0084(13) C11 0.0294(19) 0.0179(15) 0.0181(17) 0.0004(12) 0.0073(14) -0.0004(13) C12 0.0243(18) 0.0217(15) 0.0161(16) 0.0002(12) 0.0071(14) -0.0034(12) C13 0.0147(15) 0.0217(14) 0.0111(15) -0.0013(11) 0.0040(12) -0.0008(11) C14 0.0183(16) 0.0189(15) 0.0165(16) -0.0013(12) 0.0025(13) 0.0020(12) C15 0.0242(18) 0.0256(16) 0.0165(17) 0.0050(12) 0.0055(14) 0.0047(13) C16 0.0164(16) 0.0357(18) 0.0112(15) 0.0007(13) 0.0049(12) -0.0035(13) C17 0.0200(17) 0.0269(16) 0.0161(17) -0.0071(13) 0.0040(13) -0.0027(13) C18 0.0240(18) 0.0185(15) 0.0141(16) 0.0001(12) 0.0037(13) -0.0010(12) C1' 0.0204(17) 0.0385(18) 0.0168(17) -0.0014(14) 0.0056(13) -0.0020(13) B2' 0.017(2) 0.0274(19) 0.024(2) -0.0040(15) 0.0044(16) 0.0031(14) B3' 0.0162(18) 0.0277(18) 0.0163(18) -0.0042(14) 0.0025(14) 0.0006(14) B4' 0.021(2) 0.0281(19) 0.018(2) 0.0017(15) 0.0029(16) -0.0029(15) B5' 0.019(2) 0.036(2) 0.020(2) 0.0025(16) 0.0031(16) -0.0046(15) B6' 0.019(2) 0.037(2) 0.022(2) -0.0028(16) 0.0021(16) 0.0031(16) B7' 0.020(2) 0.0207(17) 0.020(2) -0.0038(14) 0.0026(15) 0.0002(14) B8' 0.0184(19) 0.0188(16) 0.0203(19) -0.0027(14) 0.0049(15) 0.0005(14) B9' 0.0192(19) 0.0188(17) 0.0201(19) 0.0001(14) 0.0057(15) -0.0018(13) B10' 0.024(2) 0.0236(18) 0.0167(19) 0.0000(14) 0.0024(16) -0.0047(14) B11' 0.0179(18) 0.0249(19) 0.0205(19) -0.0019(14) -0.0003(15) -0.0021(14) B12' 0.0218(19) 0.0188(17) 0.0167(18) -0.0022(13) 0.0066(15) -0.0025(13) Cl1' 0.0323(5) 0.0181(4) 0.0319(5) -0.0002(3) -0.0002(4) 0.0038(3) Cl2' 0.0190(4) 0.0223(4) 0.0334(5) -0.0036(3) 0.0067(3) -0.0034(3) Cl3' 0.0297(5) 0.0197(4) 0.0281(5) 0.0001(3) 0.0099(4) 0.0052(3) Cl4' 0.0471(6) 0.0189(4) 0.0234(4) -0.0001(3) -0.0005(4) -0.0101(3) Cl5' 0.0290(5) 0.0313(4) 0.0229(4) 0.0027(3) -0.0073(4) -0.0053(3) Cl6' 0.0417(5) 0.0226(4) 0.0201(4) 0.0012(3) 0.0144(4) -0.0006(3) C1S 0.037(2) 0.0287(18) 0.030(2) 0.0024(15) -0.0094(18) -0.0129(16) C2S 0.023(2) 0.043(2) 0.030(2) 0.0201(16) 0.0025(16) -0.0027(15) C3S 0.054(3) 0.0299(18) 0.0193(19) 0.0028(14) 0.0074(18) 0.0084(17) C4S 0.043(3) 0.059(3) 0.033(2) -0.0144(19) 0.0017(19) 0.019(2) C5S 0.050(3) 0.057(3) 0.031(2) -0.0039(19) -0.003(2) 0.022(2) C6S 0.047(3) 0.053(2) 0.036(2) -0.0095(19) -0.008(2) 0.032(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 C1# 1.832(3) . ? Ir1 P1 2.2697(8) . ? Ir1 C1" 2.275(3) . ? Ir1 C2" 2.294(3) . ? Ir1 C4" 2.304(3) . ? Ir1 C5" 2.320(3) . ? Ir1 C6" 2.320(3) . ? Ir1 C3" 2.337(3) . ? C1" C6" 1.401(5) . ? C1" C2" 1.403(5) . ? C1" H1" 0.9500 . ? C2" C3" 1.398(4) . ? C2" H2" 0.9500 . ? C3" C4" 1.398(4) . ? C3" H3" 0.9500 . ? C4" C5" 1.410(5) . ? C4" H4" 0.9500 . ? C5" C6" 1.388(5) . ? C5" H5" 0.9500 . ? C6" H6" 0.9500 . ? C1# O1# 1.146(4) . ? P1 C13 1.820(3) . ? P1 C1 1.821(3) . ? P1 C7 1.833(3) . ? C1 C2 1.393(4) . ? C1 C6 1.400(4) . ? C2 C3 1.397(4) . ? C2 H2 0.9500 . ? C3 C4 1.380(4) . ? C3 H3 0.9500 . ? C4 C5 1.392(4) . ? C4 H4 0.9500 . ? C5 C6 1.377(4) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.392(4) . ? C7 C8 1.402(4) . ? C8 C9 1.386(4) . ? C8 H8 0.9500 . ? C9 C10 1.384(4) . ? C9 H9 0.9500 . ? C10 C11 1.379(4) . ? C10 H10 0.9500 . ? C11 C12 1.392(4) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.392(4) . ? C13 C18 1.400(4) . ? C14 C15 1.386(4) . ? C14 H14 0.9500 . ? C15 C16 1.389(4) . ? C15 H15 0.9500 . ? C16 C17 1.387(4) . ? C16 H16 0.9500 . ? C17 C18 1.379(4) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C1' B3' 1.692(5) . ? C1' B2' 1.698(5) . ? C1' B5' 1.703(5) . ? C1' B4' 1.704(5) . ? C1' B6' 1.713(5) . ? C1' H1' 0.952(18) . ? B2' B7' 1.769(5) . ? B2' B3' 1.774(5) . ? B2' B8' 1.780(5) . ? B2' B6' 1.784(5) . ? B2' H2' 1.1200 . ? B3' B9' 1.771(5) . ? B3' B8' 1.773(5) . ? B3' B4' 1.777(5) . ? B3' H3' 1.1200 . ? B4' B9' 1.772(5) . ? B4' B10' 1.774(5) . ? B4' B5' 1.790(5) . ? B4' H4' 1.1200 . ? B5' B11' 1.766(5) . ? B5' B6' 1.772(5) . ? B5' B10' 1.775(5) . ? B5' H5' 1.1200 . ? B6' B11' 1.760(5) . ? B6' B7' 1.779(5) . ? B6' H6' 1.1200 . ? B7' B12' 1.782(5) . ? B7' B8' 1.785(5) . ? B7' B11' 1.790(5) . ? B7' Cl1' 1.796(3) . ? B8' B9' 1.780(5) . ? B8' Cl2' 1.791(4) . ? B8' B12' 1.798(5) . ? B9' B10' 1.789(5) . ? B9' B12' 1.793(5) . ? B9' Cl3' 1.797(3) . ? B10' B12' 1.783(5) . ? B10' Cl4' 1.790(3) . ? B10' B11' 1.793(5) . ? B11' B12' 1.796(5) . ? B11' Cl5' 1.798(4) . ? B12' Cl6' 1.785(4) . ? C1S C3S 1.363(5) 3_556 ? C1S C2S 1.380(5) . ? C1S H1S 0.9500 . ? C2S C3S 1.382(5) . ? C2S H2S 0.9500 . ? C3S C1S 1.363(5) 3_556 ? C3S H3S 0.9500 . ? C4S C6S 1.385(5) 3_766 ? C4S C5S 1.389(5) . ? C4S H4S 0.9500 . ? C5S C6S 1.363(6) . ? C5S H5S 0.9500 . ? C6S C4S 1.385(5) 3_766 ? C6S H6S 0.9500 . ? 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 C1# Ir1 P1 87.62(10) . . ? C1# Ir1 C1" 103.18(13) . . ? P1 Ir1 C1" 162.06(9) . . ? C1# Ir1 C2" 106.82(12) . . ? P1 Ir1 C2" 153.67(9) . . ? C1" Ir1 C2" 35.76(12) . . ? C1# Ir1 C4" 166.07(13) . . ? P1 Ir1 C4" 98.35(8) . . ? C1" Ir1 C4" 74.48(12) . . ? C2" Ir1 C4" 63.07(12) . . ? C1# Ir1 C5" 155.21(13) . . ? P1 Ir1 C5" 101.41(9) . . ? C1" Ir1 C5" 63.11(13) . . ? C2" Ir1 C5" 74.73(11) . . ? C4" Ir1 C5" 35.50(11) . . ? C1# Ir1 C6" 122.74(13) . . ? P1 Ir1 C6" 126.61(9) . . ? C1" Ir1 C6" 35.47(12) . . ? C2" Ir1 C6" 63.85(12) . . ? C4" Ir1 C6" 63.12(12) . . ? C5" Ir1 C6" 34.80(12) . . ? C1# Ir1 C3" 131.45(12) . . ? P1 Ir1 C3" 119.51(8) . . ? C1" Ir1 C3" 63.47(12) . . ? C2" Ir1 C3" 35.13(11) . . ? C4" Ir1 C3" 35.06(11) . . ? C5" Ir1 C3" 63.39(11) . . ? C6" Ir1 C3" 74.67(11) . . ? C6" C1" C2" 121.0(3) . . ? C6" C1" Ir1 74.00(19) . . ? C2" C1" Ir1 72.82(18) . . ? C6" C1" H1" 119.5 . . ? C2" C1" H1" 119.5 . . ? Ir1 C1" H1" 125.4 . . ? C3" C2" C1" 120.1(3) . . ? C3" C2" Ir1 74.12(18) . . ? C1" C2" Ir1 71.42(18) . . ? C3" C2" H2" 120.0 . . ? C1" C2" H2" 120.0 . . ? Ir1 C2" H2" 126.4 . . ? C4" C3" C2" 118.6(3) . . ? C4" C3" Ir1 71.19(17) . . ? C2" C3" Ir1 70.75(18) . . ? C4" C3" H3" 120.7 . . ? C2" C3" H3" 120.7 . . ? Ir1 C3" H3" 129.7 . . ? C3" C4" C5" 121.2(3) . . ? C3" C4" Ir1 73.75(18) . . ? C5" C4" Ir1 72.87(17) . . ? C3" C4" H4" 119.4 . . ? C5" C4" H4" 119.4 . . ? Ir1 C4" H4" 125.8 . . ? C6" C5" C4" 119.8(3) . . ? C6" C5" Ir1 72.60(18) . . ? C4" C5" Ir1 71.63(17) . . ? C6" C5" H5" 120.1 . . ? C4" C5" H5" 120.1 . . ? Ir1 C5" H5" 127.7 . . ? C5" C6" C1" 119.2(3) . . ? C5" C6" Ir1 72.60(18) . . ? C1" C6" Ir1 70.53(18) . . ? C5" C6" H6" 120.4 . . ? C1" C6" H6" 120.4 . . ? Ir1 C6" H6" 128.7 . . ? O1# C1# Ir1 179.5(3) . . ? C13 P1 C1 102.99(13) . . ? C13 P1 C7 102.94(13) . . ? C1 P1 C7 107.57(13) . . ? C13 P1 Ir1 112.22(10) . . ? C1 P1 Ir1 114.73(10) . . ? C7 P1 Ir1 115.08(9) . . ? C2 C1 C6 118.9(3) . . ? C2 C1 P1 119.8(2) . . ? C6 C1 P1 121.2(2) . . ? C1 C2 C3 120.5(3) . . ? C1 C2 H2 119.7 . . ? C3 C2 H2 119.7 . . ? C4 C3 C2 119.6(3) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C3 C4 C5 120.3(3) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C6 C5 C4 120.2(3) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C5 C6 C1 120.5(3) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.8 . . ? C12 C7 C8 118.9(3) . . ? C12 C7 P1 118.5(2) . . ? C8 C7 P1 122.4(2) . . ? C9 C8 C7 120.2(3) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C10 C9 C8 120.5(3) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C11 C10 C9 119.7(3) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C10 C11 C12 120.5(3) . . ? C10 C11 H11 119.8 . . ? C12 C11 H11 119.8 . . ? C11 C12 C7 120.2(3) . . ? C11 C12 H12 119.9 . . ? C7 C12 H12 119.9 . . ? C14 C13 C18 119.0(3) . . ? C14 C13 P1 120.1(2) . . ? C18 C13 P1 120.7(2) . . ? C15 C14 C13 120.4(3) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C14 C15 C16 120.2(3) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C17 C16 C15 119.6(3) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C18 C17 C16 120.5(3) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C13 120.3(3) . . ? C17 C18 H18 119.9 . . ? C13 C18 H18 119.9 . . ? B3' C1' B2' 63.13(19) . . ? B3' C1' B5' 115.8(3) . . ? B2' C1' B5' 115.2(3) . . ? B3' C1' B4' 63.12(19) . . ? B2' C1' B4' 115.6(3) . . ? B5' C1' B4' 63.4(2) . . ? B3' C1' B6' 115.6(3) . . ? B2' C1' B6' 63.1(2) . . ? B5' C1' B6' 62.5(2) . . ? B4' C1' B6' 115.4(3) . . ? B3' C1' H1' 117.5(9) . . ? B2' C1' H1' 117.5(8) . . ? B5' C1' H1' 116.9(9) . . ? B4' C1' H1' 117.1(8) . . ? B6' C1' H1' 117.1(8) . . ? C1' B2' B7' 104.5(2) . . ? C1' B2' B3' 58.29(19) . . ? B7' B2' B3' 108.1(2) . . ? C1' B2' B8' 104.2(2) . . ? B7' B2' B8' 60.4(2) . . ? B3' B2' B8' 59.82(19) . . ? C1' B2' B6' 58.9(2) . . ? B7' B2' B6' 60.1(2) . . ? B3' B2' B6' 108.2(2) . . ? B8' B2' B6' 108.5(3) . . ? C1' B2' H2' 125.2 . . ? B7' B2' H2' 122.2 . . ? B3' B2' H2' 121.6 . . ? B8' B2' H2' 122.3 . . ? B6' B2' H2' 121.1 . . ? C1' B3' B9' 104.5(2) . . ? C1' B3' B8' 104.8(2) . . ? B9' B3' B8' 60.31(19) . . ? C1' B3' B2' 58.59(19) . . ? B9' B3' B2' 108.3(2) . . ? B8' B3' B2' 60.3(2) . . ? C1' B3' B4' 58.76(19) . . ? B9' B3' B4' 59.90(19) . . ? B8' B3' B4' 108.5(2) . . ? B2' B3' B4' 108.3(3) . . ? C1' B3' H3' 125.0 . . ? B9' B3' H3' 122.4 . . ? B8' B3' H3' 122.0 . . ? B2' B3' H3' 121.3 . . ? B4' B3' H3' 121.3 . . ? C1' B4' B9' 103.9(2) . . ? C1' B4' B10' 103.9(2) . . ? B9' B4' B10' 60.6(2) . . ? C1' B4' B3' 58.12(19) . . ? B9' B4' B3' 59.86(19) . . ? B10' B4' B3' 108.1(2) . . ? C1' B4' B5' 58.3(2) . . ? B9' B4' B5' 108.1(2) . . ? B10' B4' B5' 59.7(2) . . ? B3' B4' B5' 107.4(2) . . ? C1' B4' H4' 125.6 . . ? B9' B4' H4' 122.3 . . ? B10' B4' H4' 122.3 . . ? B3' B4' H4' 121.7 . . ? B5' B4' H4' 121.7 . . ? C1' B5' B11' 104.5(2) . . ? C1' B5' B6' 59.04(19) . . ? B11' B5' B6' 59.7(2) . . ? C1' B5' B10' 103.9(3) . . ? B11' B5' B10' 60.8(2) . . ? B6' B5' B10' 108.3(2) . . ? C1' B5' B4' 58.33(19) . . ? B11' B5' B4' 108.6(3) . . ? B6' B5' B4' 108.4(2) . . ? B10' B5' B4' 59.7(2) . . ? C1' B5' H5' 125.3 . . ? B11' B5' H5' 122.1 . . ? B6' B5' H5' 121.2 . . ? B10' B5' H5' 122.4 . . ? B4' B5' H5' 121.3 . . ? C1' B6' B11' 104.3(3) . . ? C1' B6' B5' 58.5(2) . . ? B11' B6' B5' 60.0(2) . . ? C1' B6' B7' 103.5(3) . . ? B11' B6' B7' 60.8(2) . . ? B5' B6' B7' 108.1(2) . . ? C1' B6' B2' 58.05(19) . . ? B11' B6' B2' 108.4(3) . . ? B5' B6' B2' 107.7(2) . . ? B7' B6' B2' 59.6(2) . . ? C1' B6' H6' 125.7 . . ? B11' B6' H6' 121.9 . . ? B5' B6' H6' 121.5 . . ? B7' B6' H6' 122.6 . . ? B2' B6' H6' 121.7 . . ? B2' B7' B6' 60.4(2) . . ? B2' B7' B12' 108.4(2) . . ? B6' B7' B12' 107.8(2) . . ? B2' B7' B8' 60.11(19) . . ? B6' B7' B8' 108.5(2) . . ? B12' B7' B8' 60.5(2) . . ? B2' B7' B11' 107.7(2) . . ? B6' B7' B11' 59.1(2) . . ? B12' B7' B11' 60.4(2) . . ? B8' B7' B11' 108.7(2) . . ? B2' B7' Cl1' 121.8(2) . . ? B6' B7' Cl1' 123.5(2) . . ? B12' B7' Cl1' 120.3(2) . . ? B8' B7' Cl1' 119.7(2) . . ? B11' B7' Cl1' 122.6(2) . . ? B3' B8' B9' 59.79(19) . . ? B3' B8' B2' 59.92(19) . . ? B9' B8' B2' 107.6(2) . . ? B3' B8' B7' 107.5(2) . . ? B9' B8' B7' 107.8(2) . . ? B2' B8' B7' 59.5(2) . . ? B3' B8' Cl2' 122.2(2) . . ? B9' B8' Cl2' 122.9(2) . . ? B2' B8' Cl2' 121.2(2) . . ? B7' B8' Cl2' 121.2(2) . . ? B3' B8' B12' 107.6(2) . . ? B9' B8' B12' 60.15(18) . . ? B2' B8' B12' 107.2(2) . . ? B7' B8' B12' 59.65(19) . . ? Cl2' B8' B12' 122.5(2) . . ? B3' B9' B4' 60.24(19) . . ? B3' B9' B8' 59.90(19) . . ? B4' B9' B8' 108.4(2) . . ? B3' B9' B10' 107.7(2) . . ? B4' B9' B10' 59.8(2) . . ? B8' B9' B10' 108.2(2) . . ? B3' B9' B12' 107.9(2) . . ? B4' B9' B12' 107.8(2) . . ? B8' B9' B12' 60.43(18) . . ? B10' B9' B12' 59.69(19) . . ? B3' B9' Cl3' 122.6(2) . . ? B4' B9' Cl3' 121.3(2) . . ? B8' B9' Cl3' 122.2(2) . . ? B10' B9' Cl3' 121.0(2) . . ? B12' B9' Cl3' 121.5(2) . . ? B4' B10' B5' 60.6(2) . . ? B4' B10' B12' 108.2(2) . . ? B5' B10' B12' 107.9(2) . . ? B4' B10' B9' 59.63(19) . . ? B5' B10' B9' 108.0(2) . . ? B12' B10' B9' 60.27(19) . . ? B4' B10' Cl4' 121.6(2) . . ? B5' B10' Cl4' 123.0(2) . . ? B12' B10' Cl4' 120.8(2) . . ? B9' B10' Cl4' 120.6(2) . . ? B4' B10' B11' 108.1(2) . . ? B5' B10' B11' 59.3(2) . . ? B12' B10' B11' 60.3(2) . . ? B9' B10' B11' 108.3(2) . . ? Cl4' B10' B11' 122.4(2) . . ? B6' B11' B5' 60.3(2) . . ? B6' B11' B7' 60.1(2) . . ? B5' B11' B7' 107.9(2) . . ? B6' B11' B10' 108.0(3) . . ? B5' B11' B10' 59.8(2) . . ? B7' B11' B10' 107.1(2) . . ? B6' B11' B12' 108.0(2) . . ? B5' B11' B12' 107.6(2) . . ? B7' B11' B12' 59.59(18) . . ? B10' B11' B12' 59.55(19) . . ? B6' B11' Cl5' 121.8(2) . . ? B5' B11' Cl5' 122.0(2) . . ? B7' B11' Cl5' 122.1(2) . . ? B10' B11' Cl5' 121.9(2) . . ? B12' B11' Cl5' 121.6(2) . . ? B7' B12' B10' 107.9(3) . . ? B7' B12' Cl6' 121.8(2) . . ? B10' B12' Cl6' 121.7(2) . . ? B7' B12' B9' 107.3(2) . . ? B10' B12' B9' 60.04(19) . . ? Cl6' B12' B9' 122.4(2) . . ? B7' B12' B11' 60.02(19) . . ? B10' B12' B11' 60.12(19) . . ? Cl6' B12' B11' 121.3(2) . . ? B9' B12' B11' 107.9(2) . . ? B7' B12' B8' 59.82(19) . . ? B10' B12' B8' 107.6(2) . . ? Cl6' B12' B8' 122.3(2) . . ? B9' B12' B8' 59.43(19) . . ? B11' B12' B8' 107.9(2) . . ? C3S C1S C2S 120.5(3) 3_556 . ? C3S C1S H1S 119.7 3_556 . ? C2S C1S H1S 119.7 . . ? C1S C2S C3S 119.1(3) . . ? C1S C2S H2S 120.4 . . ? C3S C2S H2S 120.4 . . ? C1S C3S C2S 120.3(3) 3_556 . ? C1S C3S H3S 119.8 3_556 . ? C2S C3S H3S 119.8 . . ? C6S C4S C5S 119.0(4) 3_766 . ? C6S C4S H4S 120.5 3_766 . ? C5S C4S H4S 120.5 . . ? C6S C5S C4S 120.4(4) . . ? C6S C5S H5S 119.8 . . ? C4S C5S H5S 119.8 . . ? C5S C6S C4S 120.6(4) . 3_766 ? C5S C6S H6S 119.7 . . ? C4S C6S H6S 119.7 3_766 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1# Ir1 C1" C6" -128.9(2) . . . . ? P1 Ir1 C1" C6" -3.2(4) . . . . ? C2" Ir1 C1" C6" 130.5(3) . . . . ? C4" Ir1 C1" C6" 65.2(2) . . . . ? C5" Ir1 C1" C6" 28.98(19) . . . . ? C3" Ir1 C1" C6" 101.0(2) . . . . ? C1# Ir1 C1" C2" 100.6(2) . . . . ? P1 Ir1 C1" C2" -133.6(3) . . . . ? C4" Ir1 C1" C2" -65.2(2) . . . . ? C5" Ir1 C1" C2" -101.5(2) . . . . ? C6" Ir1 C1" C2" -130.5(3) . . . . ? C3" Ir1 C1" C2" -29.43(18) . . . . ? C6" C1" C2" C3" -0.4(5) . . . . ? Ir1 C1" C2" C3" 58.1(3) . . . . ? C6" C1" C2" Ir1 -58.5(3) . . . . ? C1# Ir1 C2" C3" 140.53(19) . . . . ? P1 Ir1 C2" C3" 19.6(3) . . . . ? C1" Ir1 C2" C3" -130.2(3) . . . . ? C4" Ir1 C2" C3" -29.12(18) . . . . ? C5" Ir1 C2" C3" -65.23(19) . . . . ? C6" Ir1 C2" C3" -100.7(2) . . . . ? C1# Ir1 C2" C1" -89.3(2) . . . . ? P1 Ir1 C2" C1" 149.83(19) . . . . ? C4" Ir1 C2" C1" 101.1(2) . . . . ? C5" Ir1 C2" C1" 65.0(2) . . . . ? C6" Ir1 C2" C1" 29.5(2) . . . . ? C3" Ir1 C2" C1" 130.2(3) . . . . ? C1" C2" C3" C4" -2.2(4) . . . . ? Ir1 C2" C3" C4" 54.6(3) . . . . ? C1" C2" C3" Ir1 -56.8(3) . . . . ? C1# Ir1 C3" C4" 174.79(19) . . . . ? P1 Ir1 C3" C4" 58.93(19) . . . . ? C1" Ir1 C3" C4" -101.0(2) . . . . ? C2" Ir1 C3" C4" -130.9(3) . . . . ? C5" Ir1 C3" C4" -29.39(18) . . . . ? C6" Ir1 C3" C4" -64.8(2) . . . . ? C1# Ir1 C3" C2" -54.3(2) . . . . ? P1 Ir1 C3" C2" -170.13(15) . . . . ? C1" Ir1 C3" C2" 29.93(19) . . . . ? C4" Ir1 C3" C2" 130.9(3) . . . . ? C5" Ir1 C3" C2" 101.5(2) . . . . ? C6" Ir1 C3" C2" 66.13(19) . . . . ? C2" C3" C4" C5" 3.3(4) . . . . ? Ir1 C3" C4" C5" 57.6(3) . . . . ? C2" C3" C4" Ir1 -54.4(3) . . . . ? C1# Ir1 C4" C3" -16.4(6) . . . . ? P1 Ir1 C4" C3" -131.11(17) . . . . ? C1" Ir1 C4" C3" 65.71(19) . . . . ? C2" Ir1 C4" C3" 29.19(18) . . . . ? C5" Ir1 C4" C3" 130.9(3) . . . . ? C6" Ir1 C4" C3" 101.9(2) . . . . ? C1# Ir1 C4" C5" -147.4(5) . . . . ? P1 Ir1 C4" C5" 97.96(18) . . . . ? C1" Ir1 C4" C5" -65.22(19) . . . . ? C2" Ir1 C4" C5" -101.7(2) . . . . ? C6" Ir1 C4" C5" -29.01(18) . . . . ? C3" Ir1 C4" C5" -130.9(3) . . . . ? C3" C4" C5" C6" -1.6(4) . . . . ? Ir1 C4" C5" C6" 56.4(3) . . . . ? C3" C4" C5" Ir1 -58.0(3) . . . . ? C1# Ir1 C5" C6" 31.2(4) . . . . ? P1 Ir1 C5" C6" 140.86(17) . . . . ? C1" Ir1 C5" C6" -29.52(18) . . . . ? C2" Ir1 C5" C6" -65.9(2) . . . . ? C4" Ir1 C5" C6" -130.7(3) . . . . ? C3" Ir1 C5" C6" -101.7(2) . . . . ? C1# Ir1 C5" C4" 162.0(3) . . . . ? P1 Ir1 C5" C4" -88.41(18) . . . . ? C1" Ir1 C5" C4" 101.2(2) . . . . ? C2" Ir1 C5" C4" 64.80(19) . . . . ? C6" Ir1 C5" C4" 130.7(3) . . . . ? C3" Ir1 C5" C4" 29.04(18) . . . . ? C4" C5" C6" C1" -1.1(5) . . . . ? Ir1 C5" C6" C1" 54.9(3) . . . . ? C4" C5" C6" Ir1 -56.0(3) . . . . ? C2" C1" C6" C5" 2.1(5) . . . . ? Ir1 C1" C6" C5" -55.9(3) . . . . ? C2" C1" C6" Ir1 58.0(3) . . . . ? C1# Ir1 C6" C5" -165.02(19) . . . . ? P1 Ir1 C6" C5" -50.4(2) . . . . ? C1" Ir1 C6" C5" 130.8(3) . . . . ? C2" Ir1 C6" C5" 101.1(2) . . . . ? C4" Ir1 C6" C5" 29.56(18) . . . . ? C3" Ir1 C6" C5" 65.21(19) . . . . ? C1# Ir1 C6" C1" 64.2(2) . . . . ? P1 Ir1 C6" C1" 178.79(16) . . . . ? C2" Ir1 C6" C1" -29.69(19) . . . . ? C4" Ir1 C6" C1" -101.2(2) . . . . ? C5" Ir1 C6" C1" -130.8(3) . . . . ? C3" Ir1 C6" C1" -65.6(2) . . . . ? P1 Ir1 C1# O1# -19(38) . . . . ? C1" Ir1 C1# O1# 147(38) . . . . ? C2" Ir1 C1# O1# -177(100) . . . . ? C4" Ir1 C1# O1# -135(37) . . . . ? C5" Ir1 C1# O1# 93(38) . . . . ? C6" Ir1 C1# O1# 114(38) . . . . ? C3" Ir1 C1# O1# -147(38) . . . . ? C1# Ir1 P1 C13 -168.35(13) . . . . ? C1" Ir1 P1 C13 63.9(3) . . . . ? C2" Ir1 P1 C13 -43.7(2) . . . . ? C4" Ir1 P1 C13 -0.99(12) . . . . ? C5" Ir1 P1 C13 34.93(13) . . . . ? C6" Ir1 P1 C13 61.60(14) . . . . ? C3" Ir1 P1 C13 -30.81(13) . . . . ? C1# Ir1 P1 C1 74.55(14) . . . . ? C1" Ir1 P1 C1 -53.2(3) . . . . ? C2" Ir1 P1 C1 -160.8(2) . . . . ? C4" Ir1 P1 C1 -118.09(13) . . . . ? C5" Ir1 P1 C1 -82.17(13) . . . . ? C6" Ir1 P1 C1 -55.50(15) . . . . ? C3" Ir1 P1 C1 -147.91(13) . . . . ? C1# Ir1 P1 C7 -51.08(14) . . . . ? C1" Ir1 P1 C7 -178.8(3) . . . . ? C2" Ir1 P1 C7 73.6(2) . . . . ? C4" Ir1 P1 C7 116.28(13) . . . . ? C5" Ir1 P1 C7 152.20(13) . . . . ? C6" Ir1 P1 C7 178.87(14) . . . . ? C3" Ir1 P1 C7 86.46(13) . . . . ? C13 P1 C1 C2 -140.5(2) . . . . ? C7 P1 C1 C2 111.2(2) . . . . ? Ir1 P1 C1 C2 -18.3(3) . . . . ? C13 P1 C1 C6 37.8(3) . . . . ? C7 P1 C1 C6 -70.5(3) . . . . ? Ir1 P1 C1 C6 160.0(2) . . . . ? C6 C1 C2 C3 0.3(4) . . . . ? P1 C1 C2 C3 178.6(2) . . . . ? C1 C2 C3 C4 0.3(4) . . . . ? C2 C3 C4 C5 -0.7(5) . . . . ? C3 C4 C5 C6 0.5(5) . . . . ? C4 C5 C6 C1 0.0(5) . . . . ? C2 C1 C6 C5 -0.4(4) . . . . ? P1 C1 C6 C5 -178.7(2) . . . . ? C13 P1 C7 C12 101.7(2) . . . . ? C1 P1 C7 C12 -149.9(2) . . . . ? Ir1 P1 C7 C12 -20.7(3) . . . . ? C13 P1 C7 C8 -73.6(3) . . . . ? C1 P1 C7 C8 34.8(3) . . . . ? Ir1 P1 C7 C8 164.0(2) . . . . ? C12 C7 C8 C9 0.1(4) . . . . ? P1 C7 C8 C9 175.4(2) . . . . ? C7 C8 C9 C10 -0.5(4) . . . . ? C8 C9 C10 C11 0.0(4) . . . . ? C9 C10 C11 C12 0.7(4) . . . . ? C10 C11 C12 C7 -1.1(4) . . . . ? C8 C7 C12 C11 0.6(4) . . . . ? P1 C7 C12 C11 -174.8(2) . . . . ? C1 P1 C13 C14 -144.9(2) . . . . ? C7 P1 C13 C14 -33.1(3) . . . . ? Ir1 P1 C13 C14 91.2(2) . . . . ? C1 P1 C13 C18 39.0(3) . . . . ? C7 P1 C13 C18 150.7(2) . . . . ? Ir1 P1 C13 C18 -84.9(2) . . . . ? C18 C13 C14 C15 -2.8(4) . . . . ? P1 C13 C14 C15 -179.0(2) . . . . ? C13 C14 C15 C16 1.3(4) . . . . ? C14 C15 C16 C17 0.7(4) . . . . ? C15 C16 C17 C18 -1.3(4) . . . . ? C16 C17 C18 C13 -0.2(4) . . . . ? C14 C13 C18 C17 2.2(4) . . . . ? P1 C13 C18 C17 178.4(2) . . . . ? B3' C1' B2' B7' -102.5(3) . . . . ? B5' C1' B2' B7' 5.0(3) . . . . ? B4' C1' B2' B7' -66.2(3) . . . . ? B6' C1' B2' B7' 40.7(2) . . . . ? B5' C1' B2' B3' 107.5(3) . . . . ? B4' C1' B2' B3' 36.3(3) . . . . ? B6' C1' B2' B3' 143.2(3) . . . . ? B3' C1' B2' B8' -40.0(2) . . . . ? B5' C1' B2' B8' 67.5(3) . . . . ? B4' C1' B2' B8' -3.6(3) . . . . ? B6' C1' B2' B8' 103.3(3) . . . . ? B3' C1' B2' B6' -143.2(3) . . . . ? B5' C1' B2' B6' -35.8(3) . . . . ? B4' C1' B2' B6' -106.9(3) . . . . ? B2' C1' B3' B9' 102.9(3) . . . . ? B5' C1' B3' B9' -3.7(3) . . . . ? B4' C1' B3' B9' -40.3(2) . . . . ? B6' C1' B3' B9' 66.6(3) . . . . ? B2' C1' B3' B8' 40.3(2) . . . . ? B5' C1' B3' B8' -66.3(3) . . . . ? B4' C1' B3' B8' -102.9(3) . . . . ? B6' C1' B3' B8' 4.0(3) . . . . ? B5' C1' B3' B2' -106.6(3) . . . . ? B4' C1' B3' B2' -143.2(3) . . . . ? B6' C1' B3' B2' -36.3(3) . . . . ? B2' C1' B3' B4' 143.2(3) . . . . ? B5' C1' B3' B4' 36.6(3) . . . . ? B6' C1' B3' B4' 106.9(3) . . . . ? B7' B2' B3' C1' 96.2(3) . . . . ? B8' B2' B3' C1' 133.9(3) . . . . ? B6' B2' B3' C1' 32.6(2) . . . . ? C1' B2' B3' B9' -96.1(3) . . . . ? B7' B2' B3' B9' 0.1(3) . . . . ? B8' B2' B3' B9' 37.8(2) . . . . ? B6' B2' B3' B9' -63.5(3) . . . . ? C1' B2' B3' B8' -133.9(3) . . . . ? B7' B2' B3' B8' -37.7(2) . . . . ? B6' B2' B3' B8' -101.3(3) . . . . ? C1' B2' B3' B4' -32.6(2) . . . . ? B7' B2' B3' B4' 63.6(3) . . . . ? B8' B2' B3' B4' 101.3(3) . . . . ? B6' B2' B3' B4' 0.0(3) . . . . ? B3' C1' B4' B9' 40.2(2) . . . . ? B2' C1' B4' B9' 3.9(3) . . . . ? B5' C1' B4' B9' -102.8(3) . . . . ? B6' C1' B4' B9' -67.0(3) . . . . ? B3' C1' B4' B10' 102.8(3) . . . . ? B2' C1' B4' B10' 66.5(3) . . . . ? B5' C1' B4' B10' -40.2(2) . . . . ? B6' C1' B4' B10' -4.3(3) . . . . ? B2' C1' B4' B3' -36.3(3) . . . . ? B5' C1' B4' B3' -143.0(3) . . . . ? B6' C1' B4' B3' -107.2(3) . . . . ? B3' C1' B4' B5' 143.0(3) . . . . ? B2' C1' B4' B5' 106.7(3) . . . . ? B6' C1' B4' B5' 35.9(3) . . . . ? B9' B3' B4' C1' 133.6(3) . . . . ? B8' B3' B4' C1' 96.4(3) . . . . ? B2' B3' B4' C1' 32.6(2) . . . . ? C1' B3' B4' B9' -133.6(3) . . . . ? B8' B3' B4' B9' -37.1(2) . . . . ? B2' B3' B4' B9' -101.0(3) . . . . ? C1' B3' B4' B10' -95.4(3) . . . . ? B9' B3' B4' B10' 38.1(2) . . . . ? B8' B3' B4' B10' 1.0(3) . . . . ? B2' B3' B4' B10' -62.9(3) . . . . ? C1' B3' B4' B5' -32.4(2) . . . . ? B9' B3' B4' B5' 101.2(3) . . . . ? B8' B3' B4' B5' 64.0(3) . . . . ? B2' B3' B4' B5' 0.2(3) . . . . ? B3' C1' B5' B11' 66.6(3) . . . . ? B2' C1' B5' B11' -4.3(3) . . . . ? B4' C1' B5' B11' 103.1(3) . . . . ? B6' C1' B5' B11' -40.2(2) . . . . ? B3' C1' B5' B6' 106.8(3) . . . . ? B2' C1' B5' B6' 36.0(3) . . . . ? B4' C1' B5' B6' 143.4(3) . . . . ? B3' C1' B5' B10' 3.6(3) . . . . ? B2' C1' B5' B10' -67.2(3) . . . . ? B4' C1' B5' B10' 40.2(2) . . . . ? B6' C1' B5' B10' -103.2(3) . . . . ? B3' C1' B5' B4' -36.5(3) . . . . ? B2' C1' B5' B4' -107.4(3) . . . . ? B6' C1' B5' B4' -143.4(3) . . . . ? B9' B4' B5' C1' 95.5(3) . . . . ? B10' B4' B5' C1' 133.5(3) . . . . ? B3' B4' B5' C1' 32.3(2) . . . . ? C1' B4' B5' B11' -95.9(3) . . . . ? B9' B4' B5' B11' -0.4(3) . . . . ? B10' B4' B5' B11' 37.6(2) . . . . ? B3' B4' B5' B11' -63.5(3) . . . . ? C1' B4' B5' B6' -32.6(2) . . . . ? B9' B4' B5' B6' 62.9(3) . . . . ? B10' B4' B5' B6' 100.9(3) . . . . ? B3' B4' B5' B6' -0.3(3) . . . . ? C1' B4' B5' B10' -133.5(3) . . . . ? B9' B4' B5' B10' -38.0(2) . . . . ? B3' B4' B5' B10' -101.2(3) . . . . ? B3' C1' B6' B11' -66.7(3) . . . . ? B2' C1' B6' B11' -103.0(3) . . . . ? B5' C1' B6' B11' 40.4(2) . . . . ? B4' C1' B6' B11' 4.2(3) . . . . ? B3' C1' B6' B5' -107.1(3) . . . . ? B2' C1' B6' B5' -143.4(3) . . . . ? B4' C1' B6' B5' -36.2(3) . . . . ? B3' C1' B6' B7' -3.9(3) . . . . ? B2' C1' B6' B7' -40.2(2) . . . . ? B5' C1' B6' B7' 103.2(3) . . . . ? B4' C1' B6' B7' 67.0(3) . . . . ? B3' C1' B6' B2' 36.3(2) . . . . ? B5' C1' B6' B2' 143.4(3) . . . . ? B4' C1' B6' B2' 107.2(3) . . . . ? B11' B5' B6' C1' 133.6(3) . . . . ? B10' B5' B6' C1' 95.6(3) . . . . ? B4' B5' B6' C1' 32.3(2) . . . . ? C1' B5' B6' B11' -133.6(3) . . . . ? B10' B5' B6' B11' -38.0(2) . . . . ? B4' B5' B6' B11' -101.2(3) . . . . ? C1' B5' B6' B7' -95.0(3) . . . . ? B11' B5' B6' B7' 38.6(2) . . . . ? B10' B5' B6' B7' 0.6(3) . . . . ? B4' B5' B6' B7' -62.6(3) . . . . ? C1' B5' B6' B2' -32.1(2) . . . . ? B11' B5' B6' B2' 101.5(3) . . . . ? B10' B5' B6' B2' 63.5(3) . . . . ? B4' B5' B6' B2' 0.3(3) . . . . ? B7' B2' B6' C1' -133.3(2) . . . . ? B3' B2' B6' C1' -32.4(2) . . . . ? B8' B2' B6' C1' -95.8(3) . . . . ? C1' B2' B6' B11' 95.7(3) . . . . ? B7' B2' B6' B11' -37.5(2) . . . . ? B3' B2' B6' B11' 63.3(3) . . . . ? B8' B2' B6' B11' -0.1(3) . . . . ? C1' B2' B6' B5' 32.2(2) . . . . ? B7' B2' B6' B5' -101.0(3) . . . . ? B3' B2' B6' B5' -0.2(3) . . . . ? B8' B2' B6' B5' -63.6(3) . . . . ? C1' B2' B6' B7' 133.3(2) . . . . ? B3' B2' B6' B7' 100.8(3) . . . . ? B8' B2' B6' B7' 37.5(2) . . . . ? C1' B2' B7' B6' -40.1(2) . . . . ? B3' B2' B7' B6' -101.0(3) . . . . ? B8' B2' B7' B6' -138.4(3) . . . . ? C1' B2' B7' B12' 60.4(3) . . . . ? B3' B2' B7' B12' -0.5(3) . . . . ? B8' B2' B7' B12' -38.0(2) . . . . ? B6' B2' B7' B12' 100.5(3) . . . . ? C1' B2' B7' B8' 98.3(2) . . . . ? B3' B2' B7' B8' 37.4(2) . . . . ? B6' B2' B7' B8' 138.4(3) . . . . ? C1' B2' B7' B11' -3.5(3) . . . . ? B3' B2' B7' B11' -64.4(3) . . . . ? B8' B2' B7' B11' -101.8(3) . . . . ? B6' B2' B7' B11' 36.6(2) . . . . ? C1' B2' B7' Cl1' -153.3(2) . . . . ? B3' B2' B7' Cl1' 145.8(2) . . . . ? B8' B2' B7' Cl1' 108.4(3) . . . . ? B6' B2' B7' Cl1' -113.2(3) . . . . ? C1' B6' B7' B2' 39.5(2) . . . . ? B11' B6' B7' B2' 138.5(3) . . . . ? B5' B6' B7' B2' 100.3(3) . . . . ? C1' B6' B7' B12' -61.9(3) . . . . ? B11' B6' B7' B12' 37.1(2) . . . . ? B5' B6' B7' B12' -1.1(3) . . . . ? B2' B6' B7' B12' -101.4(3) . . . . ? C1' B6' B7' B8' 2.1(3) . . . . ? B11' B6' B7' B8' 101.2(3) . . . . ? B5' B6' B7' B8' 63.0(3) . . . . ? B2' B6' B7' B8' -37.3(2) . . . . ? C1' B6' B7' B11' -99.1(3) . . . . ? B5' B6' B7' B11' -38.2(2) . . . . ? B2' B6' B7' B11' -138.5(3) . . . . ? C1' B6' B7' Cl1' 150.0(2) . . . . ? B11' B6' B7' Cl1' -110.9(3) . . . . ? B5' B6' B7' Cl1' -149.2(2) . . . . ? B2' B6' B7' Cl1' 110.6(3) . . . . ? C1' B3' B8' B9' 98.4(2) . . . . ? B2' B3' B8' B9' 137.9(3) . . . . ? B4' B3' B8' B9' 36.9(2) . . . . ? C1' B3' B8' B2' -39.5(2) . . . . ? B9' B3' B8' B2' -137.9(3) . . . . ? B4' B3' B8' B2' -101.0(3) . . . . ? C1' B3' B8' B7' -2.3(3) . . . . ? B9' B3' B8' B7' -100.8(2) . . . . ? B2' B3' B8' B7' 37.1(2) . . . . ? B4' B3' B8' B7' -63.8(3) . . . . ? C1' B3' B8' Cl2' -149.5(2) . . . . ? B9' B3' B8' Cl2' 112.0(3) . . . . ? B2' B3' B8' Cl2' -110.0(3) . . . . ? B4' B3' B8' Cl2' 149.0(2) . . . . ? C1' B3' B8' B12' 60.5(3) . . . . ? B9' B3' B8' B12' -37.9(2) . . . . ? B2' B3' B8' B12' 100.0(3) . . . . ? B4' B3' B8' B12' -0.9(3) . . . . ? C1' B2' B8' B3' 39.2(2) . . . . ? B7' B2' B8' B3' 138.0(2) . . . . ? B6' B2' B8' B3' 100.7(3) . . . . ? C1' B2' B8' B9' 1.8(3) . . . . ? B7' B2' B8' B9' 100.6(2) . . . . ? B3' B2' B8' B9' -37.4(2) . . . . ? B6' B2' B8' B9' 63.3(3) . . . . ? C1' B2' B8' B7' -98.8(3) . . . . ? B3' B2' B8' B7' -138.0(2) . . . . ? B6' B2' B8' B7' -37.3(2) . . . . ? C1' B2' B8' Cl2' 150.9(2) . . . . ? B7' B2' B8' Cl2' -110.3(3) . . . . ? B3' B2' B8' Cl2' 111.7(3) . . . . ? B6' B2' B8' Cl2' -147.6(2) . . . . ? C1' B2' B8' B12' -61.6(3) . . . . ? B7' B2' B8' B12' 37.3(2) . . . . ? B3' B2' B8' B12' -100.8(2) . . . . ? B6' B2' B8' B12' -0.1(3) . . . . ? B2' B7' B8' B3' -37.3(2) . . . . ? B6' B7' B8' B3' 0.1(3) . . . . ? B12' B7' B8' B3' 100.6(2) . . . . ? B11' B7' B8' B3' 62.8(3) . . . . ? Cl1' B7' B8' B3' -149.2(2) . . . . ? B2' B7' B8' B9' -100.4(3) . . . . ? B6' B7' B8' B9' -63.0(3) . . . . ? B12' B7' B8' B9' 37.5(2) . . . . ? B11' B7' B8' B9' -0.3(3) . . . . ? Cl1' B7' B8' B9' 147.7(2) . . . . ? B6' B7' B8' B2' 37.4(2) . . . . ? B12' B7' B8' B2' 137.9(2) . . . . ? B11' B7' B8' B2' 100.1(3) . . . . ? Cl1' B7' B8' B2' -111.9(3) . . . . ? B2' B7' B8' Cl2' 110.2(3) . . . . ? B6' B7' B8' Cl2' 147.7(2) . . . . ? B12' B7' B8' Cl2' -111.9(3) . . . . ? B11' B7' B8' Cl2' -149.6(2) . . . . ? Cl1' B7' B8' Cl2' -1.6(4) . . . . ? B2' B7' B8' B12' -137.9(2) . . . . ? B6' B7' B8' B12' -100.5(3) . . . . ? B11' B7' B8' B12' -37.8(2) . . . . ? Cl1' B7' B8' B12' 110.2(3) . . . . ? C1' B3' B9' B4' 39.8(2) . . . . ? B8' B3' B9' B4' 138.8(2) . . . . ? B2' B3' B9' B4' 101.0(3) . . . . ? C1' B3' B9' B8' -99.0(3) . . . . ? B2' B3' B9' B8' -37.8(2) . . . . ? B4' B3' B9' B8' -138.8(2) . . . . ? C1' B3' B9' B10' 2.1(3) . . . . ? B8' B3' B9' B10' 101.1(2) . . . . ? B2' B3' B9' B10' 63.3(3) . . . . ? B4' B3' B9' B10' -37.7(2) . . . . ? C1' B3' B9' B12' -60.9(3) . . . . ? B8' B3' B9' B12' 38.1(2) . . . . ? B2' B3' B9' B12' 0.3(3) . . . . ? B4' B3' B9' B12' -100.7(3) . . . . ? C1' B3' B9' Cl3' 149.9(2) . . . . ? B8' B3' B9' Cl3' -111.1(3) . . . . ? B2' B3' B9' Cl3' -148.9(2) . . . . ? B4' B3' B9' Cl3' 110.1(3) . . . . ? C1' B4' B9' B3' -39.3(2) . . . . ? B10' B4' B9' B3' -137.7(2) . . . . ? B5' B4' B9' B3' -100.1(3) . . . . ? C1' B4' B9' B8' -2.4(3) . . . . ? B10' B4' B9' B8' -100.7(3) . . . . ? B3' B4' B9' B8' 36.9(2) . . . . ? B5' B4' B9' B8' -63.1(3) . . . . ? C1' B4' B9' B10' 98.3(3) . . . . ? B3' B4' B9' B10' 137.7(2) . . . . ? B5' B4' B9' B10' 37.6(2) . . . . ? C1' B4' B9' B12' 61.5(3) . . . . ? B10' B4' B9' B12' -36.8(2) . . . . ? B3' B4' B9' B12' 100.9(2) . . . . ? B5' B4' B9' B12' 0.8(3) . . . . ? C1' B4' B9' Cl3' -151.6(2) . . . . ? B10' B4' B9' Cl3' 110.1(3) . . . . ? B3' B4' B9' Cl3' -112.3(3) . . . . ? B5' B4' B9' Cl3' 147.7(2) . . . . ? B2' B8' B9' B3' 37.5(2) . . . . ? B7' B8' B9' B3' 100.3(3) . . . . ? Cl2' B8' B9' B3' -111.0(3) . . . . ? B12' B8' B9' B3' 137.5(3) . . . . ? B3' B8' B9' B4' -37.1(2) . . . . ? B2' B8' B9' B4' 0.4(3) . . . . ? B7' B8' B9' B4' 63.2(3) . . . . ? Cl2' B8' B9' B4' -148.1(2) . . . . ? B12' B8' B9' B4' 100.5(3) . . . . ? B3' B8' B9' B10' -100.4(3) . . . . ? B2' B8' B9' B10' -62.9(3) . . . . ? B7' B8' B9' B10' -0.1(3) . . . . ? Cl2' B8' B9' B10' 148.6(2) . . . . ? B12' B8' B9' B10' 37.2(2) . . . . ? B3' B8' B9' B12' -137.5(3) . . . . ? B2' B8' B9' B12' -100.1(3) . . . . ? B7' B8' B9' B12' -37.3(2) . . . . ? Cl2' B8' B9' B12' 111.5(3) . . . . ? B3' B8' B9' Cl3' 111.8(3) . . . . ? B2' B8' B9' Cl3' 149.3(2) . . . . ? B7' B8' B9' Cl3' -148.0(2) . . . . ? Cl2' B8' B9' Cl3' 0.8(4) . . . . ? B12' B8' B9' Cl3' -110.7(3) . . . . ? C1' B4' B10' B5' 39.5(2) . . . . ? B9' B4' B10' B5' 137.8(2) . . . . ? B3' B4' B10' B5' 100.0(3) . . . . ? C1' B4' B10' B12' -61.2(3) . . . . ? B9' B4' B10' B12' 37.1(2) . . . . ? B3' B4' B10' B12' -0.7(3) . . . . ? B5' B4' B10' B12' -100.7(3) . . . . ? C1' B4' B10' B9' -98.4(2) . . . . ? B3' B4' B10' B9' -37.8(2) . . . . ? B5' B4' B10' B9' -137.8(2) . . . . ? C1' B4' B10' Cl4' 152.3(2) . . . . ? B9' B4' B10' Cl4' -109.4(3) . . . . ? B3' B4' B10' Cl4' -147.2(2) . . . . ? B5' B4' B10' Cl4' 112.8(3) . . . . ? C1' B4' B10' B11' 2.6(3) . . . . ? B9' B4' B10' B11' 101.0(3) . . . . ? B3' B4' B10' B11' 63.2(3) . . . . ? B5' B4' B10' B11' -36.8(2) . . . . ? C1' B5' B10' B4' -39.5(2) . . . . ? B11' B5' B10' B4' -138.5(3) . . . . ? B6' B5' B10' B4' -101.1(3) . . . . ? C1' B5' B10' B12' 61.7(3) . . . . ? B11' B5' B10' B12' -37.3(2) . . . . ? B6' B5' B10' B12' 0.2(3) . . . . ? B4' B5' B10' B12' 101.2(3) . . . . ? C1' B5' B10' B9' -2.0(3) . . . . ? B11' B5' B10' B9' -101.0(3) . . . . ? B6' B5' B10' B9' -63.5(3) . . . . ? B4' B5' B10' B9' 37.5(2) . . . . ? C1' B5' B10' Cl4' -150.0(2) . . . . ? B11' B5' B10' Cl4' 111.0(3) . . . . ? B6' B5' B10' Cl4' 148.4(2) . . . . ? B4' B5' B10' Cl4' -110.5(3) . . . . ? C1' B5' B10' B11' 99.0(3) . . . . ? B6' B5' B10' B11' 37.4(2) . . . . ? B4' B5' B10' B11' 138.5(3) . . . . ? B3' B9' B10' B4' 37.9(2) . . . . ? B8' B9' B10' B4' 101.2(3) . . . . ? B12' B9' B10' B4' 138.7(2) . . . . ? Cl3' B9' B10' B4' -110.5(3) . . . . ? B3' B9' B10' B5' -0.1(3) . . . . ? B4' B9' B10' B5' -37.9(2) . . . . ? B8' B9' B10' B5' 63.2(3) . . . . ? B12' B9' B10' B5' 100.7(3) . . . . ? Cl3' B9' B10' B5' -148.5(2) . . . . ? B3' B9' B10' B12' -100.8(2) . . . . ? B4' B9' B10' B12' -138.7(2) . . . . ? B8' B9' B10' B12' -37.5(2) . . . . ? Cl3' B9' B10' B12' 110.8(3) . . . . ? B3' B9' B10' Cl4' 148.9(2) . . . . ? B4' B9' B10' Cl4' 111.0(3) . . . . ? B8' B9' B10' Cl4' -147.8(2) . . . . ? B12' B9' B10' Cl4' -110.3(3) . . . . ? Cl3' B9' B10' Cl4' 0.5(4) . . . . ? B3' B9' B10' B11' -62.9(3) . . . . ? B4' B9' B10' B11' -100.7(3) . . . . ? B8' B9' B10' B11' 0.4(3) . . . . ? B12' B9' B10' B11' 37.9(2) . . . . ? Cl3' B9' B10' B11' 148.7(2) . . . . ? C1' B6' B11' B5' -39.6(2) . . . . ? B7' B6' B11' B5' -137.2(3) . . . . ? B2' B6' B11' B5' -100.2(3) . . . . ? C1' B6' B11' B7' 97.6(3) . . . . ? B5' B6' B11' B7' 137.2(3) . . . . ? B2' B6' B11' B7' 37.0(2) . . . . ? C1' B6' B11' B10' -2.2(3) . . . . ? B5' B6' B11' B10' 37.5(2) . . . . ? B7' B6' B11' B10' -99.8(3) . . . . ? B2' B6' B11' B10' -62.8(3) . . . . ? C1' B6' B11' B12' 60.8(3) . . . . ? B5' B6' B11' B12' 100.4(3) . . . . ? B7' B6' B11' B12' -36.8(2) . . . . ? B2' B6' B11' B12' 0.2(3) . . . . ? C1' B6' B11' Cl5' -151.0(2) . . . . ? B5' B6' B11' Cl5' -111.4(3) . . . . ? B7' B6' B11' Cl5' 111.4(3) . . . . ? B2' B6' B11' Cl5' 148.4(2) . . . . ? C1' B5' B11' B6' 39.9(2) . . . . ? B10' B5' B11' B6' 138.0(3) . . . . ? B4' B5' B11' B6' 100.9(3) . . . . ? C1' B5' B11' B7' 1.7(3) . . . . ? B6' B5' B11' B7' -38.2(2) . . . . ? B10' B5' B11' B7' 99.8(3) . . . . ? B4' B5' B11' B7' 62.7(3) . . . . ? C1' B5' B11' B10' -98.1(3) . . . . ? B6' B5' B11' B10' -138.0(3) . . . . ? B4' B5' B11' B10' -37.1(2) . . . . ? C1' B5' B11' B12' -61.2(3) . . . . ? B6' B5' B11' B12' -101.1(3) . . . . ? B10' B5' B11' B12' 36.9(2) . . . . ? B4' B5' B11' B12' -0.2(3) . . . . ? C1' B5' B11' Cl5' 151.0(2) . . . . ? B6' B5' B11' Cl5' 111.0(3) . . . . ? B10' B5' B11' Cl5' -111.0(3) . . . . ? B4' B5' B11' Cl5' -148.1(2) . . . . ? B2' B7' B11' B6' -37.2(2) . . . . ? B12' B7' B11' B6' -138.6(3) . . . . ? B8' B7' B11' B6' -100.8(3) . . . . ? Cl1' B7' B11' B6' 112.4(3) . . . . ? B2' B7' B11' B5' 1.1(3) . . . . ? B6' B7' B11' B5' 38.3(2) . . . . ? B12' B7' B11' B5' -100.3(3) . . . . ? B8' B7' B11' B5' -62.5(3) . . . . ? Cl1' B7' B11' B5' 150.7(2) . . . . ? B2' B7' B11' B10' 64.2(3) . . . . ? B6' B7' B11' B10' 101.3(3) . . . . ? B12' B7' B11' B10' -37.3(2) . . . . ? B8' B7' B11' B10' 0.5(3) . . . . ? Cl1' B7' B11' B10' -146.3(2) . . . . ? B2' B7' B11' B12' 101.5(3) . . . . ? B6' B7' B11' B12' 138.6(3) . . . . ? B8' B7' B11' B12' 37.8(2) . . . . ? Cl1' B7' B11' B12' -109.0(3) . . . . ? B2' B7' B11' Cl5' -148.1(2) . . . . ? B6' B7' B11' Cl5' -110.9(3) . . . . ? B12' B7' B11' Cl5' 110.4(3) . . . . ? B8' B7' B11' Cl5' 148.3(2) . . . . ? Cl1' B7' B11' Cl5' 1.4(4) . . . . ? B4' B10' B11' B6' -0.3(3) . . . . ? B5' B10' B11' B6' -37.7(2) . . . . ? B12' B10' B11' B6' 100.7(3) . . . . ? B9' B10' B11' B6' 62.8(3) . . . . ? Cl4' B10' B11' B6' -149.6(2) . . . . ? B4' B10' B11' B5' 37.4(2) . . . . ? B12' B10' B11' B5' 138.4(3) . . . . ? B9' B10' B11' B5' 100.5(3) . . . . ? Cl4' B10' B11' B5' -111.9(3) . . . . ? B4' B10' B11' B7' -63.7(3) . . . . ? B5' B10' B11' B7' -101.1(3) . . . . ? B12' B10' B11' B7' 37.3(2) . . . . ? B9' B10' B11' B7' -0.6(3) . . . . ? Cl4' B10' B11' B7' 147.0(2) . . . . ? B4' B10' B11' B12' -101.0(3) . . . . ? B5' B10' B11' B12' -138.4(3) . . . . ? B9' B10' B11' B12' -37.9(2) . . . . ? Cl4' B10' B11' B12' 109.6(3) . . . . ? B4' B10' B11' Cl5' 148.5(2) . . . . ? B5' B10' B11' Cl5' 111.1(3) . . . . ? B12' B10' B11' Cl5' -110.5(3) . . . . ? B9' B10' B11' Cl5' -148.4(2) . . . . ? Cl4' B10' B11' Cl5' -0.8(4) . . . . ? B2' B7' B12' B10' -62.6(3) . . . . ? B6' B7' B12' B10' 1.2(3) . . . . ? B8' B7' B12' B10' -100.4(3) . . . . ? B11' B7' B12' B10' 37.8(2) . . . . ? Cl1' B7' B12' B10' 150.5(2) . . . . ? B2' B7' B12' Cl6' 149.2(2) . . . . ? B6' B7' B12' Cl6' -146.9(2) . . . . ? B8' B7' B12' Cl6' 111.5(3) . . . . ? B11' B7' B12' Cl6' -110.4(3) . . . . ? Cl1' B7' B12' Cl6' 2.3(4) . . . . ? B2' B7' B12' B9' 0.7(3) . . . . ? B6' B7' B12' B9' 64.5(3) . . . . ? B8' B7' B12' B9' -37.1(2) . . . . ? B11' B7' B12' B9' 101.1(3) . . . . ? Cl1' B7' B12' B9' -146.2(2) . . . . ? B2' B7' B12' B11' -100.4(3) . . . . ? B6' B7' B12' B11' -36.5(2) . . . . ? B8' B7' B12' B11' -138.2(3) . . . . ? Cl1' B7' B12' B11' 112.7(3) . . . . ? B2' B7' B12' B8' 37.8(2) . . . . ? B6' B7' B12' B8' 101.6(3) . . . . ? B11' B7' B12' B8' 138.2(3) . . . . ? Cl1' B7' B12' B8' -109.1(3) . . . . ? B4' B10' B12' B7' 63.2(3) . . . . ? B5' B10' B12' B7' -0.8(3) . . . . ? B9' B10' B12' B7' 100.1(3) . . . . ? Cl4' B10' B12' B7' -150.0(2) . . . . ? B11' B10' B12' B7' -37.7(2) . . . . ? B4' B10' B12' Cl6' -148.6(2) . . . . ? B5' B10' B12' Cl6' 147.3(2) . . . . ? B9' B10' B12' Cl6' -111.8(3) . . . . ? Cl4' B10' B12' Cl6' -1.8(4) . . . . ? B11' B10' B12' Cl6' 110.5(3) . . . . ? B4' B10' B12' B9' -36.9(2) . . . . ? B5' B10' B12' B9' -100.9(3) . . . . ? Cl4' B10' B12' B9' 110.0(3) . . . . ? B11' B10' B12' B9' -137.8(2) . . . . ? B4' B10' B12' B11' 100.9(3) . . . . ? B5' B10' B12' B11' 36.9(2) . . . . ? B9' B10' B12' B11' 137.8(2) . . . . ? Cl4' B10' B12' B11' -112.2(3) . . . . ? B4' B10' B12' B8' 0.1(3) . . . . ? B5' B10' B12' B8' -64.0(3) . . . . ? B9' B10' B12' B8' 36.9(2) . . . . ? Cl4' B10' B12' B8' 146.9(2) . . . . ? B11' B10' B12' B8' -100.9(3) . . . . ? B3' B9' B12' B7' -0.6(3) . . . . ? B4' B9' B12' B7' -64.2(3) . . . . ? B8' B9' B12' B7' 37.3(2) . . . . ? B10' B9' B12' B7' -101.1(3) . . . . ? Cl3' B9' B12' B7' 149.0(2) . . . . ? B3' B9' B12' B10' 100.5(3) . . . . ? B4' B9' B12' B10' 36.8(2) . . . . ? B8' B9' B12' B10' 138.3(2) . . . . ? Cl3' B9' B12' B10' -110.0(3) . . . . ? B3' B9' B12' Cl6' -148.9(2) . . . . ? B4' B9' B12' Cl6' 147.4(2) . . . . ? B8' B9' B12' Cl6' -111.1(3) . . . . ? B10' B9' B12' Cl6' 110.6(3) . . . . ? Cl3' B9' B12' Cl6' 0.7(4) . . . . ? B3' B9' B12' B11' 62.7(3) . . . . ? B4' B9' B12' B11' -0.9(3) . . . . ? B8' B9' B12' B11' 100.6(2) . . . . ? B10' B9' B12' B11' -37.8(2) . . . . ? Cl3' B9' B12' B11' -147.7(2) . . . . ? B3' B9' B12' B8' -37.9(2) . . . . ? B4' B9' B12' B8' -101.5(3) . . . . ? B10' B9' B12' B8' -138.3(2) . . . . ? Cl3' B9' B12' B8' 111.7(3) . . . . ? B6' B11' B12' B7' 37.1(2) . . . . ? B5' B11' B12' B7' 100.8(3) . . . . ? B10' B11' B12' B7' 137.8(3) . . . . ? Cl5' B11' B12' B7' -111.2(3) . . . . ? B6' B11' B12' B10' -100.7(3) . . . . ? B5' B11' B12' B10' -37.0(2) . . . . ? B7' B11' B12' B10' -137.8(3) . . . . ? Cl5' B11' B12' B10' 111.0(3) . . . . ? B6' B11' B12' Cl6' 148.2(2) . . . . ? B5' B11' B12' Cl6' -148.1(2) . . . . ? B7' B11' B12' Cl6' 111.1(3) . . . . ? B10' B11' B12' Cl6' -111.1(3) . . . . ? Cl5' B11' B12' Cl6' -0.1(3) . . . . ? B6' B11' B12' B9' -63.0(3) . . . . ? B5' B11' B12' B9' 0.7(3) . . . . ? B7' B11' B12' B9' -100.1(3) . . . . ? B10' B11' B12' B9' 37.7(2) . . . . ? Cl5' B11' B12' B9' 148.7(2) . . . . ? B6' B11' B12' B8' -0.2(3) . . . . ? B5' B11' B12' B8' 63.5(3) . . . . ? B7' B11' B12' B8' -37.3(2) . . . . ? B10' B11' B12' B8' 100.5(3) . . . . ? Cl5' B11' B12' B8' -148.5(2) . . . . ? B3' B8' B12' B7' -100.3(3) . . . . ? B9' B8' B12' B7' -138.0(3) . . . . ? B2' B8' B12' B7' -37.2(2) . . . . ? Cl2' B8' B12' B7' 109.8(3) . . . . ? B3' B8' B12' B10' 0.5(3) . . . . ? B9' B8' B12' B10' -37.2(2) . . . . ? B2' B8' B12' B10' 63.6(3) . . . . ? B7' B8' B12' B10' 100.8(3) . . . . ? Cl2' B8' B12' B10' -149.3(2) . . . . ? B3' B8' B12' Cl6' 149.0(2) . . . . ? B9' B8' B12' Cl6' 111.3(3) . . . . ? B2' B8' B12' Cl6' -147.9(2) . . . . ? B7' B8' B12' Cl6' -110.7(3) . . . . ? Cl2' B8' B12' Cl6' -0.8(4) . . . . ? B3' B8' B12' B9' 37.7(2) . . . . ? B2' B8' B12' B9' 100.8(3) . . . . ? B7' B8' B12' B9' 138.0(3) . . . . ? Cl2' B8' B12' B9' -112.1(3) . . . . ? B3' B8' B12' B11' -62.9(3) . . . . ? B9' B8' B12' B11' -100.7(2) . . . . ? B2' B8' B12' B11' 0.2(3) . . . . ? B7' B8' B12' B11' 37.4(2) . . . . ? Cl2' B8' B12' B11' 147.2(2) . . . . ? C3S C1S C2S C3S 0.1(5) 3_556 . . . ? C1S C2S C3S C1S -0.1(5) . . . 3_556 ? C6S C4S C5S C6S -0.8(6) 3_766 . . . ? C4S C5S C6S C4S 0.9(6) . . . 3_766 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 30.51 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.249 _refine_diff_density_min -1.145 _refine_diff_density_rms 0.149