  
data_cd29547 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C27 H28 I N3 O3 Pd' 
_chemical_formula_weight          675.82 
  
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                    9.8872(8) 
_cell_length_b                    16.8643(14) 
_cell_length_c                    16.8744(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  100.713(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2764.6(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     3014 
_cell_measurement_theta_min       4.831 
_cell_measurement_theta_max       44.580 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.309 
_exptl_crystal_size_mid           0.250 
_exptl_crystal_size_min           0.191 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.624 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1336 
_exptl_absorpt_coefficient_mu     1.819 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.81653 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details    sadabs 
  
_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             14252 
_diffrn_reflns_av_R_equivalents   0.0528 
_diffrn_reflns_av_sigmaI/netI     0.0609 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.72 
_diffrn_reflns_theta_max          25.49 
_reflns_number_total              5145 
_reflns_number_gt                 3338 
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0485P)²+0.0000P] where P=(Fo²+2Fc²)/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          5145 
_refine_ls_number_parameters      324 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0780 
_refine_ls_R_factor_gt            0.0491 
_refine_ls_wR_factor_ref          0.1109 
_refine_ls_wR_factor_gt           0.1007 
_refine_ls_goodness_of_fit_ref    0.936 
_refine_ls_restrained_S_all       0.936 
_refine_ls_shift/su_max           0.018 
_refine_ls_shift/su_mean          0.003 
  
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 
Pd Pd 0.07985(5) 0.16367(2) 0.85056(3) 0.06078(17) Uani 1 1 d . . . 
I1 I 0.31889(5) 0.22928(2) 0.84132(4) 0.1008(2) Uani 1 1 d . . . 
N1 N -0.1445(4) 0.2096(2) 0.7081(3) 0.0511(11) Uani 1 1 d . . . 
N2 N 0.0198(4) 0.1485(2) 0.6653(3) 0.0455(10) Uani 1 1 d . . . 
N3 N 0.3215(5) 0.0085(3) 0.8479(3) 0.0563(12) Uani 1 1 d D . . 
O1 O 0.3786(4) -0.0485(3) 0.6955(3) 0.0771(12) Uani 1 1 d . . . 
O2 O -0.0414(3) -0.0206(2) 0.6213(2) 0.0585(10) Uani 1 1 d . . . 
O3 O 0.4424(5) -0.1028(3) 0.8889(3) 0.1086(18) Uani 1 1 d . . . 
C1 C -0.0180(5) 0.1764(3) 0.7330(3) 0.0465(13) Uani 1 1 d . . . 
C2 C -0.1864(5) 0.2021(3) 0.6261(3) 0.0492(13) Uani 1 1 d . . . 
C3 C -0.3056(6) 0.2273(3) 0.5742(4) 0.0649(16) Uani 1 1 d . . . 
H3 H -0.3743 0.2553 0.5930 0.078 Uiso 1 1 calc R . . 
C4 C -0.3161(7) 0.2084(4) 0.4938(5) 0.080(2) Uani 1 1 d . . . 
H4 H -0.3933 0.2248 0.4572 0.096 Uiso 1 1 calc R . . 
C5 C -0.2141(7) 0.1654(4) 0.4659(4) 0.0754(18) Uani 1 1 d . . . 
H5 H -0.2267 0.1522 0.4115 0.091 Uiso 1 1 calc R . . 
C6 C -0.0957(6) 0.1420(3) 0.5162(4) 0.0633(15) Uani 1 1 d . . . 
H6 H -0.0273 0.1138 0.4974 0.076 Uiso 1 1 calc R . . 
C7 C -0.0833(5) 0.1628(3) 0.5978(3) 0.0504(13) Uani 1 1 d . . . 
C8 C 0.1526(5) 0.1204(3) 0.6548(3) 0.0525(14) Uani 1 1 d . . . 
C9 C 0.2240(6) 0.1690(4) 0.6117(4) 0.0752(19) Uani 1 1 d . . . 
H9 H 0.1876 0.2178 0.5928 0.090 Uiso 1 1 calc R . . 
C10 C 0.3498(7) 0.1449(5) 0.5965(4) 0.095(2) Uani 1 1 d . . . 
H10 H 0.3976 0.1777 0.5670 0.114 Uiso 1 1 calc R . . 
C11 C 0.4052(6) 0.0743(5) 0.6237(4) 0.084(2) Uani 1 1 d . . . 
H11 H 0.4905 0.0590 0.6132 0.101 Uiso 1 1 calc R . . 
C12 C 0.3336(5) 0.0249(4) 0.6676(4) 0.0633(16) Uani 1 1 d . . . 
C13 C 0.2065(5) 0.0475(3) 0.6850(3) 0.0491(13) Uani 1 1 d . . . 
C14 C 0.1342(5) -0.0067(3) 0.7336(3) 0.0456(12) Uani 1 1 d . . . 
C15 C 0.1953(5) -0.0270(3) 0.8119(3) 0.0491(13) Uani 1 1 d . . . 
C16 C 0.1314(6) -0.0801(3) 0.8568(4) 0.0611(15) Uani 1 1 d . . . 
H16 H 0.1719 -0.0933 0.9094 0.073 Uiso 1 1 calc R . . 
C17 C 0.0070(6) -0.1125(3) 0.8212(4) 0.0699(18) Uani 1 1 d . . . 
H17 H -0.0354 -0.1484 0.8505 0.084 Uiso 1 1 calc R . . 
C18 C -0.0569(6) -0.0939(3) 0.7440(4) 0.0624(16) Uani 1 1 d . . . 
H18 H -0.1417 -0.1159 0.7218 0.075 Uiso 1 1 calc R . . 
C19 C 0.0088(5) -0.0409(3) 0.6997(3) 0.0497(13) Uani 1 1 d . . . 
C20 C -0.2246(6) 0.2498(4) 0.7603(4) 0.0738(18) Uani 1 1 d . . . 
H20A H -0.2543 0.3004 0.7376 0.111 Uiso 1 1 calc R . . 
H20B H -0.1687 0.2571 0.8127 0.111 Uiso 1 1 calc R . . 
H20C H -0.3035 0.2182 0.7650 0.111 Uiso 1 1 calc R . . 
C21 C 0.5108(7) -0.0745(5) 0.6863(5) 0.119(3) Uani 1 1 d . . . 
H21A H 0.5152 -0.0766 0.6300 0.179 Uiso 1 1 calc R . . 
H21B H 0.5278 -0.1264 0.7094 0.179 Uiso 1 1 calc R . . 
H21C H 0.5791 -0.0383 0.7132 0.179 Uiso 1 1 calc R . . 
C22 C -0.1763(6) -0.0434(5) 0.5853(4) 0.095(2) Uani 1 1 d . . . 
H22A H -0.1846 -0.1000 0.5880 0.142 Uiso 1 1 calc R . . 
H22B H -0.1949 -0.0268 0.5299 0.142 Uiso 1 1 calc R . . 
H22C H -0.2411 -0.0190 0.6136 0.142 Uiso 1 1 calc R . . 
C23 C 0.4380(6) -0.0314(4) 0.8804(4) 0.0738(18) Uani 1 1 d . . . 
C24 C 0.5624(6) 0.0211(4) 0.9028(4) 0.096(2) Uani 1 1 d . . . 
H24A H 0.6444 -0.0100 0.9053 0.144 Uiso 1 1 calc R . . 
H24B H 0.5621 0.0449 0.9545 0.144 Uiso 1 1 calc R . . 
H24C H 0.5600 0.0620 0.8629 0.144 Uiso 1 1 calc R . . 
C25 C -0.0788(9) 0.0989(5) 0.8946(5) 0.100(3) Uani 1 1 d . . . 
H25A H -0.0423 0.0648 0.8607 0.120 Uiso 1 1 calc R . . 
H25B H -0.1731 0.1085 0.8856 0.120 Uiso 1 1 calc R . . 
C26 C 0.0066(16) 0.1352(7) 0.9580(7) 0.118(5) Uani 1 1 d . . . 
H26 H -0.0333 0.1690 0.9907 0.149 Uiso 1 1 calc R . . 
C27 C 0.1377(11) 0.1256(7) 0.9750(5) 0.122(5) Uani 1 1 d . . . 
H27A H 0.1808 0.0922 0.9435 0.146 Uiso 1 1 calc R . . 
H27B H 0.1894 0.1519 1.0188 0.146 Uiso 1 1 calc R . . 
H3A H 0.328(5) 0.0560(13) 0.839(3) 0.055(16) Uiso 1 1 d D . . 
  
  
_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 
Pd C1 2.050(5) . ? 
Pd C26 2.128(9) . ? 
Pd C25 2.154(7) . ? 
Pd C27 2.168(8) . ? 
Pd I1 2.6404(7) . ? 
N1 C1 1.364(6) . ? 
N1 C2 1.373(6) . ? 
N1 C20 1.456(7) . ? 
N2 C1 1.351(6) . ? 
N2 C7 1.400(6) . ? 
N2 C8 1.437(6) . ? 
N3 C23 1.358(7) . ? 
N3 C15 1.415(6) . ? 
N3 H3A 0.819(19) . ? 
O1 C12 1.369(7) . ? 
O1 C21 1.415(7) . ? 
O2 C19 1.368(6) . ? 
O2 C22 1.412(6) . ? 
O3 C23 1.213(7) . ? 
C2 C7 1.374(7) . ? 
C2 C3 1.397(7) . ? 
C3 C4 1.380(8) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.393(9) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.370(8) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.404(7) . ? 
C6 H6 0.9300 . ? 
C8 C9 1.375(7) . ? 
C8 C13 1.398(7) . ? 
C9 C10 1.377(9) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.354(9) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.392(8) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.396(7) . ? 
C13 C14 1.495(7) . ? 
C14 C19 1.390(7) . ? 
C14 C15 1.390(7) . ? 
C15 C16 1.399(7) . ? 
C16 C17 1.377(8) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.374(8) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.399(7) . ? 
C18 H18 0.9300 . ? 
C20 H20A 0.9600 . ? 
C20 H20B 0.9600 . ? 
C20 H20C 0.9600 . ? 
C21 H21A 0.9600 . ? 
C21 H21B 0.9600 . ? 
C21 H21C 0.9600 . ? 
C22 H22A 0.9600 . ? 
C22 H22B 0.9600 . ? 
C22 H22C 0.9600 . ? 
C23 C24 1.506(8) . ? 
C24 H24A 0.9600 . ? 
C24 H24B 0.9600 . ? 
C24 H24C 0.9600 . ? 
C25 C26 1.377(14) . ? 
C25 H25A 0.9300 . ? 
C25 H25B 0.9300 . ? 
C26 C27 1.285(14) . ? 
C26 H26 0.9300 . ? 
C27 H27A 0.9300 . ? 
C27 H27B 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 
C1 Pd C26 132.3(5) . . ? 
C1 Pd C25 98.3(3) . . ? 
C26 Pd C25 37.5(4) . . ? 
C1 Pd C27 163.7(4) . . ? 
C26 Pd C27 34.8(4) . . ? 
C25 Pd C27 66.0(4) . . ? 
C1 Pd I1 99.52(13) . . ? 
C26 Pd I1 126.5(5) . . ? 
C25 Pd I1 161.9(3) . . ? 
C27 Pd I1 95.9(3) . . ? 
C1 N1 C2 111.1(4) . . ? 
C1 N1 C20 125.1(5) . . ? 
C2 N1 C20 123.8(5) . . ? 
C1 N2 C7 110.7(4) . . ? 
C1 N2 C8 128.4(4) . . ? 
C7 N2 C8 120.1(4) . . ? 
C23 N3 C15 125.3(5) . . ? 
C23 N3 H3A 118(4) . . ? 
C15 N3 H3A 115(4) . . ? 
C12 O1 C21 119.3(5) . . ? 
C19 O2 C22 119.4(4) . . ? 
N2 C1 N1 105.3(4) . . ? 
N2 C1 Pd 128.8(4) . . ? 
N1 C1 Pd 125.6(4) . . ? 
N1 C2 C7 106.9(5) . . ? 
N1 C2 C3 131.6(5) . . ? 
C7 C2 C3 121.5(6) . . ? 
C4 C3 C2 116.6(6) . . ? 
C4 C3 H3 121.7 . . ? 
C2 C3 H3 121.7 . . ? 
C3 C4 C5 121.7(6) . . ? 
C3 C4 H4 119.2 . . ? 
C5 C4 H4 119.1 . . ? 
C6 C5 C4 122.0(6) . . ? 
C6 C5 H5 119.0 . . ? 
C4 C5 H5 119.0 . . ? 
C5 C6 C7 116.4(6) . . ? 
C5 C6 H6 121.8 . . ? 
C7 C6 H6 121.8 . . ? 
C2 C7 N2 106.0(5) . . ? 
C2 C7 C6 121.7(5) . . ? 
N2 C7 C6 132.2(5) . . ? 
C9 C8 C13 121.2(5) . . ? 
C9 C8 N2 116.1(5) . . ? 
C13 C8 N2 122.7(4) . . ? 
C10 C9 C8 119.6(6) . . ? 
C10 C9 H9 120.2 . . ? 
C8 C9 H9 120.2 . . ? 
C11 C10 C9 121.3(6) . . ? 
C11 C10 H10 119.4 . . ? 
C9 C10 H10 119.4 . . ? 
C10 C11 C12 119.5(6) . . ? 
C10 C11 H11 120.2 . . ? 
C12 C11 H11 120.2 . . ? 
O1 C12 C11 124.1(5) . . ? 
O1 C12 C13 114.9(5) . . ? 
C11 C12 C13 121.0(6) . . ? 
C12 C13 C8 117.4(5) . . ? 
C12 C13 C14 119.3(5) . . ? 
C8 C13 C14 123.2(4) . . ? 
C19 C14 C15 119.1(5) . . ? 
C19 C14 C13 120.6(5) . . ? 
C15 C14 C13 120.2(4) . . ? 
C14 C15 C16 120.8(5) . . ? 
C14 C15 N3 119.8(4) . . ? 
C16 C15 N3 119.3(5) . . ? 
C17 C16 C15 118.3(6) . . ? 
C17 C16 H16 120.9 . . ? 
C15 C16 H16 120.9 . . ? 
C18 C17 C16 122.7(5) . . ? 
C18 C17 H17 118.7 . . ? 
C16 C17 H17 118.7 . . ? 
C17 C18 C19 118.3(5) . . ? 
C17 C18 H18 120.8 . . ? 
C19 C18 H18 120.8 . . ? 
O2 C19 C14 115.4(5) . . ? 
O2 C19 C18 123.8(5) . . ? 
C14 C19 C18 120.8(5) . . ? 
N1 C20 H20A 109.5 . . ? 
N1 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
N1 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
O1 C21 H21A 109.5 . . ? 
O1 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
O1 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
O2 C22 H22A 109.5 . . ? 
O2 C22 H22B 109.5 . . ? 
H22A C22 H22B 109.5 . . ? 
O2 C22 H22C 109.5 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
O3 C23 N3 123.3(6) . . ? 
O3 C23 C24 123.0(6) . . ? 
N3 C23 C24 113.7(6) . . ? 
C23 C24 H24A 109.5 . . ? 
C23 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C23 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
C26 C25 Pd 70.2(5) . . ? 
C26 C25 H25A 120.0 . . ? 
Pd C25 H25A 73.2 . . ? 
C26 C25 H25B 120.0 . . ? 
Pd C25 H25B 128.9 . . ? 
H25A C25 H25B 120.0 . . ? 
C27 C26 C25 124.4(12) . . ? 
C27 C26 Pd 74.3(6) . . ? 
C25 C26 Pd 72.3(5) . . ? 
C27 C26 H26 117.8 . . ? 
C25 C26 H26 117.8 . . ? 
Pd C26 H26 128.0 . . ? 
C26 C27 Pd 70.9(6) . . ? 
C26 C27 H27A 120.0 . . ? 
Pd C27 H27A 72.1 . . ? 
C26 C27 H27B 120.0 . . ? 
Pd C27 H27B 129.4 . . ? 
H27A C27 H27B 120.0 . . ? 
  
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 
C7 N2 C1 N1 -1.0(5) . . . . ? 
C8 N2 C1 N1 168.3(4) . . . . ? 
C7 N2 C1 Pd 173.4(3) . . . . ? 
C8 N2 C1 Pd -17.3(7) . . . . ? 
C2 N1 C1 N2 0.7(5) . . . . ? 
C20 N1 C1 N2 -177.9(4) . . . . ? 
C2 N1 C1 Pd -174.0(3) . . . . ? 
C20 N1 C1 Pd 7.4(7) . . . . ? 
C26 Pd C1 N2 -135.6(6) . . . . ? 
C25 Pd C1 N2 -117.8(4) . . . . ? 
C27 Pd C1 N2 -103.1(10) . . . . ? 
I1 Pd C1 N2 58.7(4) . . . . ? 
C26 Pd C1 N1 37.8(6) . . . . ? 
C25 Pd C1 N1 55.6(4) . . . . ? 
C27 Pd C1 N1 70.3(11) . . . . ? 
I1 Pd C1 N1 -127.9(4) . . . . ? 
C1 N1 C2 C7 0.0(5) . . . . ? 
C20 N1 C2 C7 178.6(5) . . . . ? 
C1 N1 C2 C3 -179.2(5) . . . . ? 
C20 N1 C2 C3 -0.5(8) . . . . ? 
N1 C2 C3 C4 -179.0(5) . . . . ? 
C7 C2 C3 C4 2.0(8) . . . . ? 
C2 C3 C4 C5 0.9(9) . . . . ? 
C3 C4 C5 C6 -2.3(10) . . . . ? 
C4 C5 C6 C7 0.7(9) . . . . ? 
N1 C2 C7 N2 -0.6(5) . . . . ? 
C3 C2 C7 N2 178.6(4) . . . . ? 
N1 C2 C7 C6 177.1(5) . . . . ? 
C3 C2 C7 C6 -3.7(8) . . . . ? 
C1 N2 C7 C2 1.1(5) . . . . ? 
C8 N2 C7 C2 -169.3(4) . . . . ? 
C1 N2 C7 C6 -176.3(5) . . . . ? 
C8 N2 C7 C6 13.4(8) . . . . ? 
C5 C6 C7 C2 2.2(8) . . . . ? 
C5 C6 C7 N2 179.2(5) . . . . ? 
C1 N2 C8 C9 -108.1(6) . . . . ? 
C7 N2 C8 C9 60.4(6) . . . . ? 
C1 N2 C8 C13 73.1(7) . . . . ? 
C7 N2 C8 C13 -118.5(5) . . . . ? 
C13 C8 C9 C10 1.2(9) . . . . ? 
N2 C8 C9 C10 -177.6(6) . . . . ? 
C8 C9 C10 C11 -0.4(11) . . . . ? 
C9 C10 C11 C12 0.3(12) . . . . ? 
C21 O1 C12 C11 5.7(9) . . . . ? 
C21 O1 C12 C13 -175.3(6) . . . . ? 
C10 C11 C12 O1 177.9(6) . . . . ? 
C10 C11 C12 C13 -1.1(10) . . . . ? 
O1 C12 C13 C8 -177.2(5) . . . . ? 
C11 C12 C13 C8 1.8(8) . . . . ? 
O1 C12 C13 C14 2.1(8) . . . . ? 
C11 C12 C13 C14 -178.9(6) . . . . ? 
C9 C8 C13 C12 -1.9(8) . . . . ? 
N2 C8 C13 C12 176.8(5) . . . . ? 
C9 C8 C13 C14 178.8(5) . . . . ? 
N2 C8 C13 C14 -2.4(8) . . . . ? 
C12 C13 C14 C19 -115.1(6) . . . . ? 
C8 C13 C14 C19 64.1(7) . . . . ? 
C12 C13 C14 C15 61.2(7) . . . . ? 
C8 C13 C14 C15 -119.5(6) . . . . ? 
C19 C14 C15 C16 -0.9(7) . . . . ? 
C13 C14 C15 C16 -177.4(4) . . . . ? 
C19 C14 C15 N3 -178.7(4) . . . . ? 
C13 C14 C15 N3 4.8(7) . . . . ? 
C23 N3 C15 C14 -124.9(6) . . . . ? 
C23 N3 C15 C16 57.3(7) . . . . ? 
C14 C15 C16 C17 0.7(7) . . . . ? 
N3 C15 C16 C17 178.5(5) . . . . ? 
C15 C16 C17 C18 -0.8(8) . . . . ? 
C16 C17 C18 C19 1.1(8) . . . . ? 
C22 O2 C19 C14 -171.3(5) . . . . ? 
C22 O2 C19 C18 10.3(7) . . . . ? 
C15 C14 C19 O2 -177.2(4) . . . . ? 
C13 C14 C19 O2 -0.7(6) . . . . ? 
C15 C14 C19 C18 1.3(7) . . . . ? 
C13 C14 C19 C18 177.7(4) . . . . ? 
C17 C18 C19 O2 176.9(5) . . . . ? 
C17 C18 C19 C14 -1.4(8) . . . . ? 
C15 N3 C23 O3 -7.2(10) . . . . ? 
C15 N3 C23 C24 171.0(5) . . . . ? 
C1 Pd C25 C26 -158.2(7) . . . . ? 
C27 Pd C25 C26 26.2(7) . . . . ? 
I1 Pd C25 C26 33.1(11) . . . . ? 
Pd C25 C26 C27 -55.7(10) . . . . ? 
C1 Pd C26 C27 164.7(7) . . . . ? 
C25 Pd C26 C27 134.9(12) . . . . ? 
I1 Pd C26 C27 -32.9(10) . . . . ? 
C1 Pd C26 C25 29.8(8) . . . . ? 
C27 Pd C26 C25 -134.9(12) . . . . ? 
I1 Pd C26 C25 -167.8(4) . . . . ? 
C25 C26 C27 Pd 54.8(10) . . . . ? 
C1 Pd C27 C26 -44.1(15) . . . . ? 
C25 Pd C27 C26 -28.2(8) . . . . ? 
I1 Pd C27 C26 154.0(8) . . . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
C3 H3 O3  0.93 2.52 3.278(7) 138.8 2_556 
C21 H21B I1  0.96 3.07 3.780(7) 131.8 2_646 
N3 H3A I1  0.819(19) 2.92(2) 3.725(5) 167(4) . 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              25.49 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.093 
_refine_diff_density_min   -0.564 
_refine_diff_density_rms    0.094 
  
