data_mpl109 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H30 I2 N2 O2 Pd' _chemical_formula_weight 858.80 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' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 '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 16.8655(9) _cell_length_b 12.4380(6) _cell_length_c 16.0200(8) _cell_angle_alpha 90.00 _cell_angle_beta 94.1500(10) _cell_angle_gamma 90.00 _cell_volume 3351.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.702 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1664 _exptl_absorpt_coefficient_mu 2.427 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 31144 _diffrn_reflns_av_R_equivalents 0.0756 _diffrn_reflns_av_sigmaI/netI 0.0786 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 28.95 _reflns_number_total 8322 _reflns_number_gt 4301 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0383P)^2^+0.0000P] 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 8322 _refine_ls_number_parameters 372 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0957 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.0954 _refine_ls_wR_factor_gt 0.0808 _refine_ls_goodness_of_fit_ref 0.889 _refine_ls_restrained_S_all 0.889 _refine_ls_shift/su_max 0.024 _refine_ls_shift/su_mean 0.002 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 Pd1 Pd 0.230568(19) 0.92748(3) 0.180214(19) 0.03934(10) Uani 1 1 d . . . I1 I 0.27885(2) 0.97709(3) 0.41208(2) 0.07599(14) Uani 1 1 d . . . I1' I 0.21115(2) 0.61940(3) 0.14636(2) 0.07244(14) Uani 1 1 d . . . C1 C 0.3991(3) 0.9177(4) 0.2205(3) 0.0523(12) Uani 1 1 d . . . C2 C 0.3882(3) 0.9937(4) 0.1542(3) 0.0532(13) Uani 1 1 d . . . H2 H 0.4309 1.0278 0.1319 0.064 Uiso 1 1 calc R . . C3 C 0.3122(3) 1.0134(3) 0.1256(3) 0.0450(11) Uani 1 1 d . . . C4 C 0.3558(3) 1.1393(4) 0.0241(3) 0.0660(15) Uani 1 1 d . . . H4A H 0.3874 1.1812 0.0653 0.079 Uiso 1 1 calc R . . H4B H 0.3904 1.0888 -0.0017 0.079 Uiso 1 1 calc R . . C5 C 0.3155(4) 1.2116(5) -0.0407(4) 0.106(2) Uani 1 1 d . . . H5A H 0.2896 1.1689 -0.0846 0.158 Uiso 1 1 calc R . . H5B H 0.3543 1.2573 -0.0637 0.158 Uiso 1 1 calc R . . H5C H 0.2767 1.2550 -0.0155 0.158 Uiso 1 1 calc R . . C6 C 0.3505(2) 0.7968(4) 0.3147(3) 0.0432(11) Uani 1 1 d . . . C7 C 0.3297(3) 0.8260(4) 0.3944(3) 0.0517(12) Uani 1 1 d . . . C8 C 0.3436(3) 0.7587(5) 0.4625(3) 0.0662(15) Uani 1 1 d . . . H8 H 0.3295 0.7794 0.5152 0.079 Uiso 1 1 calc R . . C9 C 0.3786(3) 0.6606(5) 0.4508(4) 0.0774(17) Uani 1 1 d . . . H9 H 0.3894 0.6152 0.4964 0.093 Uiso 1 1 calc R . . C10 C 0.3980(3) 0.6284(5) 0.3723(4) 0.0729(16) Uani 1 1 d . . . H10 H 0.4209 0.5613 0.3652 0.087 Uiso 1 1 calc R . . C11 C 0.3835(3) 0.6952(4) 0.3049(3) 0.0583(13) Uani 1 1 d . . . H11 H 0.3958 0.6725 0.2521 0.070 Uiso 1 1 calc R . . C12 C 0.4835(3) 0.8994(5) 0.2583(3) 0.0677(15) Uani 1 1 d . . . C13 C 0.5341(4) 0.8314(6) 0.2231(4) 0.107(2) Uani 1 1 d . . . H13 H 0.5180 0.7943 0.1744 0.128 Uiso 1 1 calc R . . C14 C 0.6111(5) 0.8175(9) 0.2610(6) 0.147(4) Uani 1 1 d . . . H14 H 0.6465 0.7720 0.2363 0.177 Uiso 1 1 calc R . . C15 C 0.6344(5) 0.8682(11) 0.3316(7) 0.148(5) Uani 1 1 d . . . H15 H 0.6849 0.8555 0.3569 0.178 Uiso 1 1 calc R . . C16 C 0.5859(5) 0.9373(9) 0.3666(6) 0.152(4) Uani 1 1 d . . . H16 H 0.6031 0.9734 0.4154 0.182 Uiso 1 1 calc R . . C17 C 0.5087(4) 0.9554(6) 0.3297(5) 0.109(2) Uani 1 1 d . . . H17 H 0.4752 1.0045 0.3531 0.131 Uiso 1 1 calc R . . C1' C 0.0684(3) 0.8605(4) 0.1982(3) 0.0437(11) Uani 1 1 d . . . C2' C 0.0641(3) 0.9514(4) 0.1447(3) 0.0468(11) Uani 1 1 d . . . H2' H 0.0156 0.9787 0.1231 0.056 Uiso 1 1 calc R . . C3' C 0.1341(3) 0.9971(3) 0.1263(2) 0.0432(11) Uani 1 1 d . . . C4' C 0.0664(3) 1.1451(4) 0.0573(3) 0.0632(14) Uani 1 1 d . . . H4'1 H 0.0385 1.1621 0.1065 0.076 Uiso 1 1 calc R . . H4'2 H 0.0316 1.1024 0.0196 0.076 Uiso 1 1 calc R . . C5' C 0.0903(4) 1.2468(5) 0.0147(4) 0.095(2) Uani 1 1 d . . . H5'1 H 0.1249 1.2881 0.0525 0.142 Uiso 1 1 calc R . . H5'2 H 0.0437 1.2881 -0.0017 0.142 Uiso 1 1 calc R . . H5'3 H 0.1176 1.2289 -0.0340 0.142 Uiso 1 1 calc R . . C6' C 0.1478(2) 0.7464(4) 0.2888(3) 0.0418(11) Uani 1 1 d . . . C7' C 0.1828(3) 0.6501(4) 0.2703(3) 0.0477(11) Uani 1 1 d . . . C8' C 0.1972(3) 0.5709(4) 0.3308(3) 0.0568(13) Uani 1 1 d . . . H8' H 0.2219 0.5069 0.3174 0.068 Uiso 1 1 calc R . . C9' C 0.1749(3) 0.5876(5) 0.4096(3) 0.0672(15) Uani 1 1 d . . . H9' H 0.1835 0.5346 0.4501 0.081 Uiso 1 1 calc R . . C10' C 0.1391(3) 0.6845(5) 0.4296(3) 0.0628(14) Uani 1 1 d . . . H10' H 0.1244 0.6959 0.4837 0.075 Uiso 1 1 calc R . . C11' C 0.1254(3) 0.7635(4) 0.3698(3) 0.0531(12) Uani 1 1 d . . . H11' H 0.1012 0.8277 0.3834 0.064 Uiso 1 1 calc R . . C12' C -0.0072(3) 0.8041(4) 0.2151(3) 0.0485(11) Uani 1 1 d . . . C13' C -0.0185(3) 0.6966(4) 0.1957(3) 0.0564(13) Uani 1 1 d . . . H13' H 0.0230 0.6572 0.1759 0.068 Uiso 1 1 calc R . . C14' C -0.0904(3) 0.6470(5) 0.2052(3) 0.0668(15) Uani 1 1 d . . . H14' H -0.0975 0.5750 0.1908 0.080 Uiso 1 1 calc R . . C15' C -0.1508(3) 0.7041(6) 0.2358(3) 0.0771(18) Uani 1 1 d . . . H15' H -0.1993 0.6708 0.2424 0.093 Uiso 1 1 calc R . . C16' C -0.1408(3) 0.8096(6) 0.2567(4) 0.0811(18) Uani 1 1 d . . . H16' H -0.1820 0.8474 0.2786 0.097 Uiso 1 1 calc R . . C17' C -0.0696(3) 0.8606(4) 0.2455(3) 0.0685(15) Uani 1 1 d . . . H17' H -0.0635 0.9331 0.2585 0.082 Uiso 1 1 calc R . . N1 N 0.3385(2) 0.8689(3) 0.2461(2) 0.0452(9) Uani 1 1 d . . . N1' N 0.1390(2) 0.8304(3) 0.2281(2) 0.0438(9) Uani 1 1 d . . . O1 O 0.29338(18) 1.0828(3) 0.06317(19) 0.0575(9) Uani 1 1 d . . . O1' O 0.13893(18) 1.0866(2) 0.08086(17) 0.0515(8) Uani 1 1 d . . . 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 Pd1 0.04467(19) 0.0384(2) 0.03503(17) 0.00397(15) 0.00362(13) 0.00017(16) I1 0.1010(3) 0.0628(3) 0.0628(2) -0.01307(18) -0.0032(2) 0.0106(2) I1' 0.0899(3) 0.0687(3) 0.0604(2) -0.00020(18) 0.01708(19) 0.0126(2) C1 0.050(3) 0.062(3) 0.044(3) 0.002(2) -0.002(2) -0.007(3) C2 0.052(3) 0.056(3) 0.052(3) 0.013(2) 0.004(2) -0.016(2) C3 0.061(3) 0.034(3) 0.040(2) 0.000(2) 0.002(2) -0.004(2) C4 0.078(4) 0.055(4) 0.067(3) 0.018(3) 0.016(3) -0.014(3) C5 0.140(6) 0.092(5) 0.087(4) 0.040(4) 0.025(4) -0.012(5) C6 0.031(2) 0.052(3) 0.046(3) 0.006(2) -0.0028(19) -0.005(2) C7 0.044(3) 0.058(3) 0.052(3) 0.011(2) -0.006(2) -0.002(2) C8 0.071(4) 0.079(4) 0.048(3) 0.016(3) 0.007(3) 0.008(3) C9 0.067(4) 0.080(5) 0.084(4) 0.040(4) -0.004(3) 0.009(3) C10 0.056(3) 0.061(4) 0.102(5) 0.022(4) 0.013(3) 0.009(3) C11 0.047(3) 0.063(4) 0.066(3) 0.005(3) 0.009(2) 0.002(3) C12 0.050(3) 0.088(4) 0.064(3) 0.028(3) -0.001(3) -0.018(3) C13 0.054(4) 0.164(7) 0.103(5) 0.028(5) 0.010(4) 0.020(4) C14 0.062(5) 0.236(12) 0.146(8) 0.076(8) 0.022(5) 0.028(6) C15 0.065(6) 0.240(14) 0.137(9) 0.109(9) -0.015(6) -0.031(7) C16 0.096(6) 0.230(13) 0.120(7) 0.043(7) -0.055(6) -0.081(7) C17 0.079(5) 0.140(7) 0.103(5) 0.006(5) -0.025(4) -0.032(5) C1' 0.046(3) 0.046(3) 0.039(2) -0.002(2) -0.001(2) 0.003(2) C2' 0.048(3) 0.047(3) 0.043(2) 0.001(2) -0.008(2) 0.009(2) C3' 0.058(3) 0.039(3) 0.033(2) -0.003(2) 0.002(2) 0.000(2) C4' 0.070(4) 0.060(4) 0.056(3) 0.014(3) -0.012(3) 0.013(3) C5' 0.106(5) 0.092(5) 0.084(4) 0.054(4) 0.001(4) 0.023(4) C6' 0.035(2) 0.047(3) 0.043(2) 0.008(2) -0.0006(19) -0.006(2) C7' 0.047(3) 0.049(3) 0.047(3) 0.007(2) 0.003(2) -0.003(2) C8' 0.057(3) 0.048(3) 0.065(3) 0.016(3) -0.004(2) -0.001(3) C9' 0.062(3) 0.076(4) 0.062(3) 0.031(3) -0.010(3) -0.016(3) C10' 0.058(3) 0.086(4) 0.044(3) 0.014(3) 0.003(2) -0.016(3) C11' 0.050(3) 0.061(3) 0.048(3) 0.004(2) 0.004(2) -0.005(2) C12' 0.045(3) 0.051(3) 0.049(3) 0.013(2) -0.007(2) -0.001(2) C13' 0.057(3) 0.058(4) 0.052(3) 0.008(2) -0.011(2) -0.008(3) C14' 0.069(4) 0.068(4) 0.060(3) 0.020(3) -0.018(3) -0.014(3) C15' 0.047(3) 0.100(6) 0.082(4) 0.036(4) -0.012(3) -0.024(4) C16' 0.049(3) 0.095(5) 0.101(5) 0.025(4) 0.012(3) 0.003(3) C17' 0.052(3) 0.066(4) 0.089(4) 0.011(3) 0.010(3) 0.001(3) N1 0.042(2) 0.049(3) 0.044(2) 0.0084(18) 0.0000(16) -0.0044(18) N1' 0.046(2) 0.040(2) 0.046(2) 0.0047(18) 0.0017(17) 0.0017(18) O1 0.065(2) 0.055(2) 0.0530(19) 0.0187(16) 0.0076(16) -0.0039(17) O1' 0.065(2) 0.049(2) 0.0413(17) 0.0118(15) 0.0035(15) 0.0069(17) _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 Pd1 C3 1.994(4) . ? Pd1 C3' 1.985(4) . ? Pd1 N1' 2.146(3) . ? Pd1 N1 2.164(3) . ? I1 C7 2.093(5) . ? I1' C7' 2.111(4) . ? C1 N1 1.282(5) . ? C1 C2 1.423(6) . ? C1 C12 1.523(7) . ? C2 C3 1.353(6) . ? C2 H2 0.9300 . ? C3 O1 1.342(5) . ? C4 C5 1.500(7) . ? C4 O1 1.445(5) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 N1 1.421(5) . ? C6 C7 1.397(6) . ? C6 C11 1.394(6) . ? C7 C8 1.381(6) . ? C8 C9 1.375(7) . ? C8 H8 0.9300 . ? C9 C10 1.381(8) . ? C9 H9 0.9300 . ? C10 C11 1.370(7) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 C13 1.352(8) . ? C12 C17 1.379(8) . ? C13 C14 1.405(9) . ? C13 H13 0.9300 . ? C14 C15 1.329(13) . ? C14 H14 0.9300 . ? C15 C16 1.337(14) . ? C15 H15 0.9300 . ? C16 C17 1.408(10) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C1' N1' 1.305(5) . ? C1' C2' 1.418(6) . ? C1' C12' 1.497(6) . ? C2' C3' 1.362(6) . ? C2' H2' 0.9300 . ? C3' O1' 1.335(5) . ? C4' O1' 1.450(5) . ? C4' C5' 1.506(7) . ? C4' H4'1 0.9700 . ? C4' H4'2 0.9700 . ? C5' H5'1 0.9600 . ? C5' H5'2 0.9600 . ? C5' H5'3 0.9600 . ? C6' C7' 1.377(6) . ? C6' C11' 1.394(6) . ? C6' N1' 1.427(5) . ? C7' C8' 1.391(6) . ? C8' C9' 1.358(7) . ? C8' H8' 0.9300 . ? C9' C10' 1.395(7) . ? C9' H9' 0.9300 . ? C10' C11' 1.380(6) . ? C10' H10' 0.9300 . ? C11' H11' 0.9300 . ? C12' C13' 1.382(6) . ? C12' C17' 1.383(6) . ? C13' C14' 1.378(6) . ? C13' H13' 0.9300 . ? C14' C15' 1.363(8) . ? C14' H14' 0.9300 . ? C15' C16' 1.362(8) . ? C15' H15' 0.9300 . ? C16' C17' 1.381(7) . ? C16' H16' 0.9300 . ? C17' H17' 0.9300 . ? 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 C3 Pd1 C3' 98.33(19) . . ? C3 Pd1 N1' 174.92(16) . . ? C3' Pd1 N1' 79.22(16) . . ? C3 Pd1 N1 79.14(16) . . ? C3' Pd1 N1 173.46(15) . . ? N1' Pd1 N1 103.76(13) . . ? N1 C1 C2 119.4(4) . . ? N1 C1 C12 123.1(4) . . ? C2 C1 C12 117.6(4) . . ? C3 C2 C1 116.2(4) . . ? C3 C2 H2 121.9 . . ? C1 C2 H2 121.9 . . ? C2 C3 O1 122.4(4) . . ? C2 C3 Pd1 114.9(3) . . ? O1 C3 Pd1 122.6(3) . . ? C5 C4 O1 106.5(4) . . ? C5 C4 H4A 110.4 . . ? O1 C4 H4A 110.4 . . ? C5 C4 H4B 110.4 . . ? O1 C4 H4B 110.4 . . ? H4A C4 H4B 108.6 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N1 C6 C7 120.8(4) . . ? N1 C6 C11 121.4(4) . . ? C7 C6 C11 117.8(4) . . ? C6 C7 C8 121.7(5) . . ? C6 C7 I1 119.3(3) . . ? C8 C7 I1 119.0(4) . . ? C9 C8 C7 118.7(5) . . ? C9 C8 H8 120.7 . . ? C7 C8 H8 120.7 . . ? C10 C9 C8 120.9(5) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 120.1(5) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C6 C11 C10 120.7(5) . . ? C6 C11 H11 119.6 . . ? C10 C11 H11 119.6 . . ? C13 C12 C17 119.7(6) . . ? C13 C12 C1 121.8(6) . . ? C17 C12 C1 118.5(6) . . ? C12 C13 C14 119.2(8) . . ? C12 C13 H13 120.4 . . ? C14 C13 H13 120.4 . . ? C15 C14 C13 121.1(10) . . ? C15 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C14 C15 C16 120.6(10) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C17 C16 C15 120.1(10) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C16 C17 C12 119.2(8) . . ? C16 C17 H17 120.4 . . ? C12 C17 H17 120.4 . . ? N1' C1' C2' 117.2(4) . . ? N1' C1' C12' 124.4(4) . . ? C2' C1' C12' 118.4(4) . . ? C1' C2' C3' 117.2(4) . . ? C1' C2' H2' 121.4 . . ? C3' C2' H2' 121.4 . . ? O1' C3' C2' 123.6(4) . . ? O1' C3' Pd1 121.4(3) . . ? C2' C3' Pd1 114.8(3) . . ? O1' C4' C5' 106.9(4) . . ? O1' C4' H4'1 110.3 . . ? C5' C4' H4'1 110.3 . . ? O1' C4' H4'2 110.3 . . ? C5' C4' H4'2 110.3 . . ? H4'1 C4' H4'2 108.6 . . ? C4' C5' H5'1 109.5 . . ? C4' C5' H5'2 109.5 . . ? H5'1 C5' H5'2 109.5 . . ? C4' C5' H5'3 109.5 . . ? H5'1 C5' H5'3 109.5 . . ? H5'2 C5' H5'3 109.5 . . ? C7' C6' C11' 118.8(4) . . ? C7' C6' N1' 121.1(4) . . ? C11' C6' N1' 120.0(4) . . ? C8' C7' C6' 121.5(4) . . ? C8' C7' I1' 119.2(4) . . ? C6' C7' I1' 119.3(3) . . ? C9' C8' C7' 119.5(5) . . ? C9' C8' H8' 120.2 . . ? C7' C8' H8' 120.2 . . ? C8' C9' C10' 119.9(5) . . ? C8' C9' H9' 120.0 . . ? C10' C9' H9' 120.0 . . ? C9' C10' C11' 120.6(5) . . ? C9' C10' H10' 119.7 . . ? C11' C10' H10' 119.7 . . ? C10' C11' C6' 119.6(5) . . ? C10' C11' H11' 120.2 . . ? C6' C11' H11' 120.2 . . ? C13' C12' C17' 118.3(5) . . ? C13' C12' C1' 121.2(4) . . ? C17' C12' C1' 120.3(4) . . ? C12' C13' C14' 121.1(5) . . ? C12' C13' H13' 119.4 . . ? C14' C13' H13' 119.4 . . ? C15' C14' C13' 119.5(6) . . ? C15' C14' H14' 120.2 . . ? C13' C14' H14' 120.2 . . ? C16' C15' C14' 120.5(5) . . ? C16' C15' H15' 119.8 . . ? C14' C15' H15' 119.8 . . ? C17' C16' C15' 120.3(6) . . ? C17' C16' H16' 119.8 . . ? C15' C16' H16' 119.8 . . ? C16' C17' C12' 120.2(5) . . ? C16' C17' H17' 119.9 . . ? C12' C17' H17' 119.9 . . ? C1 N1 C6 118.3(4) . . ? C1 N1 Pd1 110.3(3) . . ? C6 N1 Pd1 131.1(3) . . ? C1' N1' C6' 120.5(4) . . ? C1' N1' Pd1 111.6(3) . . ? C6' N1' Pd1 127.8(3) . . ? C3 O1 C4 119.7(4) . . ? C3' O1' C4' 118.5(3) . . ? 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 N1 C1 C2 C3 3.5(7) . . . . ? C12 C1 C2 C3 -175.8(5) . . . . ? C1 C2 C3 O1 -179.7(4) . . . . ? C1 C2 C3 Pd1 -1.9(6) . . . . ? C3' Pd1 C3 C2 174.1(3) . . . . ? N1' Pd1 C3 C2 -125.1(18) . . . . ? N1 Pd1 C3 C2 0.3(3) . . . . ? C3' Pd1 C3 O1 -8.1(4) . . . . ? N1' Pd1 C3 O1 53(2) . . . . ? N1 Pd1 C3 O1 178.1(4) . . . . ? N1 C6 C7 C8 -177.6(4) . . . . ? C11 C6 C7 C8 2.3(7) . . . . ? N1 C6 C7 I1 0.8(5) . . . . ? C11 C6 C7 I1 -179.3(3) . . . . ? C6 C7 C8 C9 -0.2(8) . . . . ? I1 C7 C8 C9 -178.6(4) . . . . ? C7 C8 C9 C10 -1.5(8) . . . . ? C8 C9 C10 C11 1.0(8) . . . . ? N1 C6 C11 C10 177.1(4) . . . . ? C7 C6 C11 C10 -2.8(7) . . . . ? C9 C10 C11 C6 1.2(8) . . . . ? N1 C1 C12 C13 97.4(6) . . . . ? C2 C1 C12 C13 -83.3(7) . . . . ? N1 C1 C12 C17 -83.7(7) . . . . ? C2 C1 C12 C17 95.7(6) . . . . ? C17 C12 C13 C14 1.3(10) . . . . ? C1 C12 C13 C14 -179.8(6) . . . . ? C12 C13 C14 C15 1.4(13) . . . . ? C13 C14 C15 C16 -2.7(16) . . . . ? C14 C15 C16 C17 1.3(16) . . . . ? C15 C16 C17 C12 1.4(13) . . . . ? C13 C12 C17 C16 -2.6(10) . . . . ? C1 C12 C17 C16 178.4(6) . . . . ? N1' C1' C2' C3' 2.6(6) . . . . ? C12' C1' C2' C3' -176.0(4) . . . . ? C1' C2' C3' O1' -175.9(4) . . . . ? C1' C2' C3' Pd1 -0.9(5) . . . . ? C3 Pd1 C3' O1' -9.8(3) . . . . ? N1' Pd1 C3' O1' 174.7(3) . . . . ? N1 Pd1 C3' O1' 57.0(14) . . . . ? C3 Pd1 C3' C2' 175.0(3) . . . . ? N1' Pd1 C3' C2' -0.5(3) . . . . ? N1 Pd1 C3' C2' -118.2(13) . . . . ? C11' C6' C7' C8' -1.0(7) . . . . ? N1' C6' C7' C8' 175.1(4) . . . . ? C11' C6' C7' I1' 176.5(3) . . . . ? N1' C6' C7' I1' -7.4(5) . . . . ? C6' C7' C8' C9' 1.3(7) . . . . ? I1' C7' C8' C9' -176.2(4) . . . . ? C7' C8' C9' C10' -1.1(7) . . . . ? C8' C9' C10' C11' 0.6(8) . . . . ? C9' C10' C11' C6' -0.3(7) . . . . ? C7' C6' C11' C10' 0.5(6) . . . . ? N1' C6' C11' C10' -175.6(4) . . . . ? N1' C1' C12' C13' -57.4(6) . . . . ? C2' C1' C12' C13' 121.1(5) . . . . ? N1' C1' C12' C17' 126.9(5) . . . . ? C2' C1' C12' C17' -54.6(6) . . . . ? C17' C12' C13' C14' 0.9(7) . . . . ? C1' C12' C13' C14' -174.8(4) . . . . ? C12' C13' C14' C15' -1.3(7) . . . . ? C13' C14' C15' C16' 0.2(8) . . . . ? C14' C15' C16' C17' 1.3(9) . . . . ? C15' C16' C17' C12' -1.8(8) . . . . ? C13' C12' C17' C16' 0.7(7) . . . . ? C1' C12' C17' C16' 176.4(5) . . . . ? C2 C1 N1 C6 -177.4(4) . . . . ? C12 C1 N1 C6 2.0(7) . . . . ? C2 C1 N1 Pd1 -3.1(5) . . . . ? C12 C1 N1 Pd1 176.2(4) . . . . ? C7 C6 N1 C1 104.3(5) . . . . ? C11 C6 N1 C1 -75.6(6) . . . . ? C7 C6 N1 Pd1 -68.6(5) . . . . ? C11 C6 N1 Pd1 111.6(4) . . . . ? C3 Pd1 N1 C1 1.5(3) . . . . ? C3' Pd1 N1 C1 -66.3(14) . . . . ? N1' Pd1 N1 C1 177.3(3) . . . . ? C3 Pd1 N1 C6 174.8(4) . . . . ? C3' Pd1 N1 C6 107.0(13) . . . . ? N1' Pd1 N1 C6 -9.4(4) . . . . ? C2' C1' N1' C6' 173.8(4) . . . . ? C12' C1' N1' C6' -7.7(6) . . . . ? C2' C1' N1' Pd1 -2.9(5) . . . . ? C12' C1' N1' Pd1 175.7(3) . . . . ? C7' C6' N1' C1' 114.2(5) . . . . ? C11' C6' N1' C1' -69.8(5) . . . . ? C7' C6' N1' Pd1 -69.7(5) . . . . ? C11' C6' N1' Pd1 106.3(4) . . . . ? C3 Pd1 N1' C1' -59.7(19) . . . . ? C3' Pd1 N1' C1' 1.8(3) . . . . ? N1 Pd1 N1' C1' 175.9(3) . . . . ? C3 Pd1 N1' C6' 124.0(18) . . . . ? C3' Pd1 N1' C6' -174.5(4) . . . . ? N1 Pd1 N1' C6' -0.5(4) . . . . ? C2 C3 O1 C4 0.1(7) . . . . ? Pd1 C3 O1 C4 -177.5(3) . . . . ? C5 C4 O1 C3 -178.6(4) . . . . ? C2' C3' O1' C4' 6.9(6) . . . . ? Pd1 C3' O1' C4' -167.9(3) . . . . ? C5' C4' O1' C3' 174.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.939 _diffrn_reflns_theta_full 28.95 _diffrn_measured_fraction_theta_full 0.939 _refine_diff_density_max 0.916 _refine_diff_density_min -0.814 _refine_diff_density_rms 0.100