 
data_xb2509_0m
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C27 H23 I N2 Pd'
_chemical_formula_sum
 'C27 H23 I N2 Pd' 
_chemical_formula_weight          608.77

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'
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    10.4805(19)
_cell_length_b                    14.527(3)
_cell_length_c                    15.293(3)
_cell_angle_alpha                 90
_cell_angle_beta                  100.045(3)
_cell_angle_gamma                 90
_cell_volume                      2292.7(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     4487
_cell_measurement_theta_min       2.600
_cell_measurement_theta_max       25.743
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.764          
_exptl_crystal_F_000              1192
_exptl_transmission_factor_min    0.720
_exptl_transmission_factor_max    0.770
_exptl_crystal_size_max           0.250
_exptl_crystal_size_mid           0.130
_exptl_crystal_size_min           0.120
_exptl_absorpt_coefficient_mu     2.173
_shelx_estimated_absorpt_T_min    0.613
_shelx_estimated_absorpt_T_max    0.781
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    sadabs
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ω
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             11002
_diffrn_reflns_av_unetI/netI      0.0328
_diffrn_reflns_av_R_equivalents   0.0270
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.189
_diffrn_reflns_theta_max          24.999
_diffrn_reflns_theta_full         24.999
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              4022
_reflns_number_gt                 3414
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+1.0254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          4022
_refine_ls_number_parameters      280
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0338
_refine_ls_R_factor_gt            0.0262
_refine_ls_wR_factor_ref          0.0659
_refine_ls_wR_factor_gt           0.0621
_refine_ls_goodness_of_fit_ref    1.087
_refine_ls_restrained_S_all       1.087
_refine_ls_shift/su_max           0.001
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pd1 Pd 0.89315(2) 0.13684(2) 0.13206(2) 0.03529(9) Uani 1 1 d . . . . .
I1 I 1.02543(2) 0.28809(2) 0.12432(2) 0.05354(10) Uani 1 1 d . . . . .
N1 N 0.7647(3) 0.02543(19) 0.11818(18) 0.0390(7) Uani 1 1 d . . . . .
N2 N 0.8912(3) 0.0952(2) -0.00353(19) 0.0434(7) Uani 1 1 d . . . . .
C1 C 0.8825(3) 0.1601(2) 0.2597(2) 0.0346(8) Uani 1 1 d . . . . .
C2 C 0.7726(3) 0.1839(2) 0.2892(2) 0.0340(8) Uani 1 1 d . . . . .
C3 C 0.7570(4) 0.1788(3) 0.3861(2) 0.0464(9) Uani 1 1 d . . . . .
H3A H 0.7305 0.2384 0.4054 0.056 Uiso 1 1 calc R U . . .
H3B H 0.8392 0.1627 0.4227 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6555(4) 0.1066(3) 0.3970(2) 0.0498(10) Uani 1 1 d . . . . .
H4A H 0.6847 0.0468 0.3803 0.060 Uiso 1 1 calc R U . . .
H4B H 0.6459 0.1037 0.4589 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5259(4) 0.1281(3) 0.3407(3) 0.0546(11) Uani 1 1 d . . . . .
H5A H 0.4746 0.1621 0.3768 0.066 Uiso 1 1 calc R U . . .
H5B H 0.4814 0.0705 0.3241 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5304(3) 0.1830(2) 0.2566(2) 0.0364(8) Uani 1 1 d . . . . .
C7 C 0.6470(3) 0.2087(2) 0.2309(2) 0.0332(8) Uani 1 1 d . . . . .
C8 C 0.6441(3) 0.2621(2) 0.1545(2) 0.0400(8) Uani 1 1 d . . . . .
H8 H 0.7215 0.2798 0.1375 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5275(3) 0.2890(3) 0.1038(2) 0.0449(9) Uani 1 1 d . . . . .
H9 H 0.5269 0.3240 0.0528 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4124(4) 0.2638(3) 0.1288(2) 0.0464(9) Uani 1 1 d . . . . .
H10 H 0.3341 0.2822 0.0950 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4135(3) 0.2111(2) 0.2044(2) 0.0419(9) Uani 1 1 d . . . . .
H11 H 0.3354 0.1942 0.2207 0.050 Uiso 1 1 calc R U . . .
C12 C 1.0021(3) 0.1346(2) 0.3230(2) 0.0334(8) Uani 1 1 d . . . . .
C13 C 1.0175(3) 0.0474(3) 0.3606(2) 0.0441(9) Uani 1 1 d . . . . .
H13 H 0.9534 0.0033 0.3441 0.053 Uiso 1 1 calc R U . . .
C14 C 1.1262(4) 0.0245(3) 0.4223(3) 0.0525(10) Uani 1 1 d . . . . .
H14 H 1.1338 -0.0342 0.4468 0.063 Uiso 1 1 calc R U . . .
C15 C 1.2236(4) 0.0883(3) 0.4478(3) 0.0494(10) Uani 1 1 d . . . . .
H15 H 1.2969 0.0726 0.4886 0.059 Uiso 1 1 calc R U . . .
C16 C 1.2102(3) 0.1755(3) 0.4118(3) 0.0470(9) Uani 1 1 d . . . . .
H16 H 1.2741 0.2194 0.4293 0.056 Uiso 1 1 calc R U . . .
C17 C 1.1013(3) 0.1980(3) 0.3492(2) 0.0425(9) Uani 1 1 d . . . . .
H17 H 1.0946 0.2567 0.3243 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7082(4) -0.0132(3) 0.1819(2) 0.0476(9) Uani 1 1 d . . . . .
H18 H 0.7332 0.0074 0.2400 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6154(4) -0.0815(3) 0.1660(3) 0.0593(11) Uani 1 1 d . . . . .
H19 H 0.5802 -0.1072 0.2121 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5769(5) -0.1103(3) 0.0800(3) 0.0652(12) Uani 1 1 d . . . . .
H20 H 0.5131 -0.1551 0.0667 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6330(4) -0.0724(3) 0.0140(3) 0.0602(11) Uani 1 1 d . . . . .
H21 H 0.6074 -0.0918 -0.0444 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7277(4) -0.0053(2) 0.0336(2) 0.0437(9) Uani 1 1 d . . . . .
C23 C 0.7977(4) 0.0341(3) -0.0337(2) 0.0469(9) Uani 1 1 d . . . . .
C24 C 0.7717(5) 0.0083(4) -0.1224(3) 0.0745(14) Uani 1 1 d . . . . .
H24 H 0.7048 -0.0327 -0.1422 0.089 Uiso 1 1 calc R U . . .
C25 C 0.8449(6) 0.0432(4) -0.1809(3) 0.0864(17) Uani 1 1 d . . . . .
H25 H 0.8269 0.0273 -0.2407 0.104 Uiso 1 1 calc R U . . .
C26 C 0.9457(5) 0.1023(3) -0.1495(3) 0.0659(13) Uani 1 1 d . . . . .
H26 H 0.9998 0.1245 -0.1868 0.079 Uiso 1 1 calc R U . . .
C27 C 0.9638(4) 0.1276(3) -0.0608(3) 0.0546(11) Uani 1 1 d . . . . .
H27 H 1.0297 0.1690 -0.0400 0.066 Uiso 1 1 calc R U . . .
 
 
_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 C1 2.003(3) . ?
Pd1 N1 2.092(3) . ?
Pd1 N2 2.157(3) . ?
Pd1 I1 2.6117(5) . ?
N1 C18 1.348(4) . ?
N1 C22 1.359(4) . ?
N2 C27 1.342(5) . ?
N2 C23 1.343(5) . ?
C1 C2 1.353(5) . ?
C1 C12 1.491(4) . ?
C2 C7 1.499(4) . ?
C2 C3 1.522(5) . ?
C3 C4 1.524(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.508(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.521(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.398(5) . ?
C6 C11 1.402(4) . ?
C7 C8 1.399(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.389(5) . ?
C12 C17 1.395(5) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.480(5) . ?
C23 C24 1.388(5) . ?
C24 C25 1.373(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(6) . ?
C26 H26 0.9300 . ?
C27 H27 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 Pd1 N1 94.88(12) . . ?
C1 Pd1 N2 172.48(13) . . ?
N1 Pd1 N2 77.73(11) . . ?
C1 Pd1 I1 91.30(10) . . ?
N1 Pd1 I1 169.57(8) . . ?
N2 Pd1 I1 96.22(9) . . ?
C18 N1 C22 117.6(3) . . ?
C18 N1 Pd1 127.2(2) . . ?
C22 N1 Pd1 115.0(2) . . ?
C27 N2 C23 118.0(3) . . ?
C27 N2 Pd1 128.2(3) . . ?
C23 N2 Pd1 113.6(2) . . ?
C2 C1 C12 121.0(3) . . ?
C2 C1 Pd1 124.3(2) . . ?
C12 C1 Pd1 114.0(2) . . ?
C1 C2 C7 125.0(3) . . ?
C1 C2 C3 123.7(3) . . ?
C7 C2 C3 111.0(3) . . ?
C2 C3 C4 109.6(3) . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C3 111.9(3) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 115.7(3) . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C7 C6 C11 118.7(3) . . ?
C7 C6 C5 122.4(3) . . ?
C11 C6 C5 118.8(3) . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 C2 119.2(3) . . ?
C8 C7 C2 121.2(3) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C13 C12 C17 117.2(3) . . ?
C13 C12 C1 121.3(3) . . ?
C17 C12 C1 121.5(3) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 121.4(4) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N1 C18 C19 123.8(4) . . ?
N1 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N1 C22 C21 120.8(4) . . ?
N1 C22 C23 116.2(3) . . ?
C21 C22 C23 123.0(4) . . ?
N2 C23 C24 121.4(4) . . ?
N2 C23 C22 115.9(3) . . ?
C24 C23 C22 122.6(4) . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 118.1(4) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
N2 C27 C26 123.4(5) . . ?
N2 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
 
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
C12 C1 C2 C7 -178.7(3) . . . . ?
Pd1 C1 C2 C7 -8.6(5) . . . . ?
C12 C1 C2 C3 -5.5(5) . . . . ?
Pd1 C1 C2 C3 164.6(3) . . . . ?
C1 C2 C3 C4 -114.6(4) . . . . ?
C7 C2 C3 C4 59.4(4) . . . . ?
C2 C3 C4 C5 -58.9(4) . . . . ?
C3 C4 C5 C6 27.9(5) . . . . ?
C4 C5 C6 C7 2.6(5) . . . . ?
C4 C5 C6 C11 -175.5(3) . . . . ?
C11 C6 C7 C8 0.5(5) . . . . ?
C5 C6 C7 C8 -177.6(3) . . . . ?
C11 C6 C7 C2 176.3(3) . . . . ?
C5 C6 C7 C2 -1.7(5) . . . . ?
C1 C2 C7 C6 144.5(4) . . . . ?
C3 C2 C7 C6 -29.4(4) . . . . ?
C1 C2 C7 C8 -39.7(5) . . . . ?
C3 C2 C7 C8 146.4(3) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C2 C7 C8 C9 -176.4(3) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C6 0.3(6) . . . . ?
C7 C6 C11 C10 -0.3(5) . . . . ?
C5 C6 C11 C10 177.8(4) . . . . ?
C2 C1 C12 C13 79.8(5) . . . . ?
Pd1 C1 C12 C13 -91.2(4) . . . . ?
C2 C1 C12 C17 -98.0(4) . . . . ?
Pd1 C1 C12 C17 90.9(3) . . . . ?
C17 C12 C13 C14 0.6(5) . . . . ?
C1 C12 C13 C14 -177.3(3) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C13 C12 C17 C16 -1.2(5) . . . . ?
C1 C12 C17 C16 176.7(3) . . . . ?
C15 C16 C17 C12 1.6(6) . . . . ?
C22 N1 C18 C19 -0.2(6) . . . . ?
Pd1 N1 C18 C19 174.0(3) . . . . ?
N1 C18 C19 C20 -1.4(6) . . . . ?
C18 C19 C20 C21 1.5(7) . . . . ?
C19 C20 C21 C22 -0.2(7) . . . . ?
C18 N1 C22 C21 1.5(5) . . . . ?
Pd1 N1 C22 C21 -173.4(3) . . . . ?
C18 N1 C22 C23 -176.1(3) . . . . ?
Pd1 N1 C22 C23 9.0(4) . . . . ?
C20 C21 C22 N1 -1.4(6) . . . . ?
C20 C21 C22 C23 176.1(4) . . . . ?
C27 N2 C23 C24 -3.2(6) . . . . ?
Pd1 N2 C23 C24 172.0(3) . . . . ?
C27 N2 C23 C22 175.1(3) . . . . ?
Pd1 N2 C23 C22 -9.7(4) . . . . ?
N1 C22 C23 N2 0.8(5) . . . . ?
C21 C22 C23 N2 -176.8(4) . . . . ?
N1 C22 C23 C24 179.0(4) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
N2 C23 C24 C25 2.0(7) . . . . ?
C22 C23 C24 C25 -176.2(4) . . . . ?
C23 C24 C25 C26 1.5(8) . . . . ?
C24 C25 C26 C27 -3.4(8) . . . . ?
C23 N2 C27 C26 1.1(6) . . . . ?
Pd1 N2 C27 C26 -173.3(3) . . . . ?
C25 C26 C27 N2 2.2(7) . . . . ?
 
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 
C27 H27 I1  0.93 3.06 3.638(4) 122.2 .
C19 H19 I1  0.93 3.28 4.208(4) 175.1 2_645
C27 H27 I1  0.93 3.06 3.638(4) 122.2 .
C19 H19 I1  0.93 3.28 4.208(4) 175.1 2_645
C19 H19 I1  0.93 3.28 4.208(4) 175.1 2_645
C27 H27 I1  0.93 3.06 3.638(4) 122.2 .
C19 H19 I1  0.93 3.28 4.208(4) 175.1 2_645
C27 H27 I1  0.93 3.06 3.638(4) 122.2 .
 
_refine_diff_density_max    0.616
_refine_diff_density_min   -0.648
_refine_diff_density_rms    0.074



