# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Lei, Aiwen'
_publ_contact_author_email       aiwenlei@whu.edu.cn
loop_
_publ_author_name
'Aiwen Lei'
'Jing Liu'
'Yi Deng'
'Caitao Lin'

data_090115bm
_database_code_depnum_ccdc_archive 'CCDC 852854'
#TrackingRef '- Complex 5.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H29 I N4 O Pd S2'
_chemical_formula_weight         614.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0114(18)
_cell_length_b                   14.456(3)
_cell_length_c                   15.040(3)
_cell_angle_alpha                86.364(3)
_cell_angle_beta                 88.837(3)
_cell_angle_gamma                84.021(3)
_cell_volume                     2376.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3239
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.57

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7567
_exptl_absorpt_correction_T_max  0.8047
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            15736
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         26.50
_reflns_number_total             9630
_reflns_number_gt                6177
_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^)+(0.0553P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9630
_refine_ls_number_parameters     501
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6808(5) 0.7938(4) 0.4186(3) 0.0474(14) Uani 1 1 d . . .
C2 C 0.8045(5) 0.8024(4) 0.4084(4) 0.0556(16) Uani 1 1 d . . .
H2 H 0.8611 0.7506 0.4183 0.067 Uiso 1 1 calc R . .
C3 C 0.8427(5) 0.8859(5) 0.3841(4) 0.0640(18) Uani 1 1 d . . .
H3 H 0.9258 0.8915 0.3772 0.077 Uiso 1 1 calc R . .
C4 C 0.7596(5) 0.9635(4) 0.3693(4) 0.0572(16) Uani 1 1 d . . .
H4 H 0.7854 1.0213 0.3525 0.069 Uiso 1 1 calc R . .
C5 C 0.6366(5) 0.9527(4) 0.3801(3) 0.0453(13) Uani 1 1 d . . .
C6 C 0.6348(5) 0.7023(4) 0.4427(4) 0.0527(15) Uani 1 1 d . . .
C7 C 0.6701(6) 0.5413(4) 0.4766(5) 0.0693(18) Uani 1 1 d . . .
H7A H 0.6273 0.5233 0.4257 0.083 Uiso 1 1 calc R . .
H7B H 0.6130 0.5451 0.5265 0.083 Uiso 1 1 calc R . .
C8 C 0.7756(6) 0.4679(5) 0.4995(5) 0.078(2) Uani 1 1 d . . .
H8A H 0.7467 0.4067 0.5010 0.094 Uiso 1 1 calc R . .
H8B H 0.8379 0.4705 0.4531 0.094 Uiso 1 1 calc R . .
C9 C 0.8312(7) 0.4811(6) 0.5878(6) 0.095(3) Uani 1 1 d . . .
H9A H 0.8605 0.5422 0.5857 0.114 Uiso 1 1 calc R . .
H9B H 0.7681 0.4798 0.6337 0.114 Uiso 1 1 calc R . .
C10 C 0.9335(7) 0.4103(6) 0.6135(6) 0.114(3) Uani 1 1 d . . .
H10A H 0.9051 0.3495 0.6174 0.171 Uiso 1 1 calc R . .
H10B H 0.9639 0.4231 0.6703 0.171 Uiso 1 1 calc R . .
H10C H 0.9976 0.4122 0.5694 0.171 Uiso 1 1 calc R . .
C11 C 0.5382(5) 1.0307(4) 0.3666(3) 0.0447(13) Uani 1 1 d . . .
C12 C 0.4734(5) 1.1933(4) 0.3259(4) 0.0521(15) Uani 1 1 d . . .
H12A H 0.4271 1.2023 0.3807 0.062 Uiso 1 1 calc R . .
H12B H 0.4173 1.1791 0.2810 0.062 Uiso 1 1 calc R . .
C13 C 0.5258(5) 1.2823(4) 0.2967(4) 0.0548(15) Uani 1 1 d . . .
H13A H 0.5754 1.2732 0.2433 0.066 Uiso 1 1 calc R . .
H13B H 0.5779 1.2993 0.3430 0.066 Uiso 1 1 calc R . .
C14 C 0.4250(6) 1.3599(4) 0.2781(5) 0.0682(18) Uani 1 1 d . . .
H14A H 0.3729 1.3659 0.3306 0.082 Uiso 1 1 calc R . .
H14B H 0.3756 1.3436 0.2299 0.082 Uiso 1 1 calc R . .
C15 C 0.4723(7) 1.4530(5) 0.2531(5) 0.083(2) Uani 1 1 d . . .
H15A H 0.5236 1.4686 0.2996 0.124 Uiso 1 1 calc R . .
H15B H 0.4047 1.5002 0.2455 0.124 Uiso 1 1 calc R . .
H15C H 0.5186 1.4490 0.1985 0.124 Uiso 1 1 calc R . .
C16 C 0.7619(5) 0.2005(4) 0.0536(3) 0.0462(14) Uani 1 1 d . . .
C17 C 0.8878(5) 0.1915(4) 0.0500(4) 0.0559(16) Uani 1 1 d . . .
H17 H 0.9295 0.2427 0.0331 0.067 Uiso 1 1 calc R . .
C18 C 0.9502(5) 0.1078(5) 0.0711(4) 0.0646(18) Uani 1 1 d . . .
H18 H 1.0351 0.1014 0.0684 0.078 Uiso 1 1 calc R . .
C19 C 0.8893(5) 0.0318(4) 0.0965(4) 0.0599(16) Uani 1 1 d . . .
H19 H 0.9320 -0.0259 0.1110 0.072 Uiso 1 1 calc R . .
C20 C 0.7638(5) 0.0432(4) 0.1000(4) 0.0476(14) Uani 1 1 d . . .
C21 C 0.6894(5) 0.2910(4) 0.0295(4) 0.0497(14) Uani 1 1 d . . .
C22 C 0.6803(6) 0.4501(4) -0.0155(5) 0.074(2) Uani 1 1 d . . .
H22A H 0.6260 0.4682 0.0334 0.089 Uiso 1 1 calc R . .
H22B H 0.6307 0.4442 -0.0670 0.089 Uiso 1 1 calc R . .
C23 C 0.7652(7) 0.5252(5) -0.0367(6) 0.095(3) Uani 1 1 d . . .
H23A H 0.7152 0.5838 -0.0490 0.114 Uiso 1 1 calc R . .
H23B H 0.8114 0.5317 0.0164 0.114 Uiso 1 1 calc R . .
C24 C 0.8511(7) 0.5117(5) -0.1104(6) 0.102(3) Uani 1 1 d . . .
H24A H 0.8056 0.5064 -0.1641 0.122 Uiso 1 1 calc R . .
H24B H 0.9014 0.4532 -0.0987 0.122 Uiso 1 1 calc R . .
C25 C 0.9332(8) 0.5878(6) -0.1272(7) 0.138(4) Uani 1 1 d . . .
H25A H 0.8845 0.6465 -0.1365 0.206 Uiso 1 1 calc R . .
H25B H 0.9829 0.5758 -0.1793 0.206 Uiso 1 1 calc R . .
H25C H 0.9847 0.5896 -0.0768 0.206 Uiso 1 1 calc R . .
C26 C 0.6873(5) -0.0336(4) 0.1271(3) 0.0466(14) Uani 1 1 d . . .
C27 C 0.6729(5) -0.1969(4) 0.1694(4) 0.0568(16) Uani 1 1 d . . .
H27A H 0.6167 -0.2029 0.1217 0.068 Uiso 1 1 calc R . .
H27B H 0.6252 -0.1867 0.2234 0.068 Uiso 1 1 calc R . .
C28 C 0.7567(6) -0.2862(4) 0.1824(4) 0.0623(17) Uani 1 1 d . . .
H28A H 0.8058 -0.2950 0.1287 0.075 Uiso 1 1 calc R . .
H28B H 0.8118 -0.2801 0.2307 0.075 Uiso 1 1 calc R . .
C29 C 0.6916(6) -0.3707(4) 0.2029(5) 0.0683(18) Uani 1 1 d . . .
H29A H 0.6437 -0.3814 0.1518 0.082 Uiso 1 1 calc R . .
H29B H 0.6358 -0.3597 0.2527 0.082 Uiso 1 1 calc R . .
C30 C 0.7784(6) -0.4572(5) 0.2255(5) 0.090(2) Uani 1 1 d . . .
H30A H 0.8404 -0.4639 0.1799 0.135 Uiso 1 1 calc R . .
H30B H 0.7339 -0.5110 0.2293 0.135 Uiso 1 1 calc R . .
H30C H 0.8159 -0.4513 0.2817 0.135 Uiso 1 1 calc R . .
C31 C 0.2321(7) 0.8921(6) 0.1748(5) 0.096(3) Uani 1 1 d . . .
H31A H 0.1628 0.9307 0.1507 0.145 Uiso 1 1 calc R . .
H31B H 0.3002 0.8947 0.1341 0.145 Uiso 1 1 calc R . .
H31C H 0.2529 0.9142 0.2309 0.145 Uiso 1 1 calc R . .
C32 C 0.3015(7) 0.7268(6) 0.2094(5) 0.102(3) Uani 1 1 d . . .
H32A H 0.3333 0.7362 0.2667 0.154 Uiso 1 1 calc R . .
H32B H 0.3652 0.7298 0.1650 0.154 Uiso 1 1 calc R . .
H32C H 0.2713 0.6667 0.2106 0.154 Uiso 1 1 calc R . .
C33 C 0.0902(6) 0.7790(5) 0.1844(4) 0.0717(19) Uani 1 1 d . . .
H33 H 0.0759 0.7168 0.1938 0.086 Uiso 1 1 calc R . .
C34 C 0.9515(7) 0.8895(8) 0.6797(7) 0.135(4) Uani 1 1 d . . .
H34A H 0.9932 0.9249 0.7191 0.203 Uiso 1 1 calc R . .
H34B H 0.8687 0.8868 0.7000 0.203 Uiso 1 1 calc R . .
H34C H 0.9520 0.9189 0.6206 0.203 Uiso 1 1 calc R . .
C35 C 0.9426(10) 0.7248(8) 0.6490(7) 0.163(5) Uani 1 1 d . . .
H35A H 0.9934 0.6666 0.6507 0.244 Uiso 1 1 calc R . .
H35B H 0.9157 0.7410 0.5892 0.244 Uiso 1 1 calc R . .
H35C H 0.8729 0.7191 0.6877 0.244 Uiso 1 1 calc R . .
C36 C 1.1257(8) 0.7817(6) 0.6989(5) 0.082(2) Uani 1 1 d . . .
H36 H 1.1609 0.7205 0.6973 0.098 Uiso 1 1 calc R . .
I1 I 0.19180(3) 0.84227(3) 0.45356(3) 0.06921(16) Uani 1 1 d . . .
I2 I 0.28323(3) 0.16291(3) 0.09291(3) 0.06226(15) Uani 1 1 d . . .
N1 N 0.5991(4) 0.8687(3) 0.4041(3) 0.0412(11) Uani 1 1 d . . .
N2 N 0.5661(4) 1.1138(4) 0.3403(3) 0.0482(12) Uani 1 1 d D . .
H2A H 0.639(2) 1.123(4) 0.326(3) 0.058 Uiso 1 1 d D . .
N3 N 0.7133(4) 0.6323(4) 0.4560(3) 0.0598(13) Uani 1 1 d . . .
N4 N 0.7020(3) 0.1272(3) 0.0777(3) 0.0403(10) Uani 1 1 d . . .
N5 N 0.7484(4) 0.3606(4) 0.0086(3) 0.0605(13) Uani 1 1 d . . .
N6 N 0.7408(4) -0.1169(4) 0.1477(3) 0.0547(13) Uani 1 1 d D . .
H6A H 0.8189(12) -0.129(4) 0.147(4) 0.066 Uiso 1 1 d D . .
N7 N 0.2031(4) 0.7984(4) 0.1879(3) 0.0604(14) Uani 1 1 d . . .
N8 N 1.0119(6) 0.7972(5) 0.6786(4) 0.0835(19) Uani 1 1 d . . .
O1 O 0.0021(4) 0.8359(4) 0.1698(4) 0.0950(17) Uani 1 1 d . . .
O2 O 1.1931(4) 0.8399(4) 0.7204(3) 0.0749(13) Uani 1 1 d . . .
Pd1 Pd 0.42068(4) 0.85500(3) 0.42300(3) 0.04616(13) Uani 1 1 d . . .
Pd2 Pd 0.51814(4) 0.14217(3) 0.08167(3) 0.04641(13) Uani 1 1 d . . .
S1 S 0.39101(12) 1.01216(11) 0.38753(10) 0.0540(4) Uani 1 1 d . . .
S2 S 0.47511(13) 0.69968(12) 0.44928(11) 0.0591(4) Uani 1 1 d . . .
S3 S 0.52919(13) 0.29306(12) 0.03230(11) 0.0586(4) Uani 1 1 d . . .
S4 S 0.53368(12) -0.01229(11) 0.13008(11) 0.0551(4) 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
C1 0.043(3) 0.055(4) 0.044(3) -0.009(3) -0.006(2) -0.001(3)
C2 0.037(3) 0.053(4) 0.076(4) -0.008(3) -0.011(3) 0.001(3)
C3 0.030(3) 0.067(5) 0.094(5) 0.001(4) -0.005(3) 0.000(3)
C4 0.040(3) 0.057(4) 0.074(4) 0.003(3) -0.003(3) -0.007(3)
C5 0.044(3) 0.049(4) 0.043(3) -0.006(3) -0.006(2) 0.001(3)
C6 0.049(3) 0.061(4) 0.048(3) -0.002(3) -0.010(3) -0.002(3)
C7 0.063(4) 0.057(5) 0.086(5) 0.007(4) -0.010(3) -0.003(3)
C8 0.072(5) 0.052(4) 0.111(6) -0.001(4) -0.006(4) -0.016(4)
C9 0.076(5) 0.081(6) 0.126(7) 0.007(5) -0.019(5) -0.006(4)
C10 0.088(6) 0.081(6) 0.168(9) 0.038(6) -0.032(6) -0.003(5)
C11 0.048(3) 0.048(4) 0.038(3) -0.008(3) -0.003(2) 0.001(3)
C12 0.046(3) 0.053(4) 0.055(4) -0.007(3) -0.007(3) 0.009(3)
C13 0.050(4) 0.057(4) 0.056(4) -0.002(3) -0.005(3) 0.000(3)
C14 0.059(4) 0.058(4) 0.087(5) -0.002(4) -0.005(3) 0.000(3)
C15 0.084(5) 0.065(5) 0.097(6) 0.008(4) -0.011(4) -0.008(4)
C16 0.041(3) 0.049(4) 0.050(3) -0.004(3) -0.005(2) -0.008(3)
C17 0.034(3) 0.050(4) 0.084(5) 0.000(3) 0.004(3) -0.009(3)
C18 0.028(3) 0.067(5) 0.099(5) 0.002(4) -0.004(3) -0.010(3)
C19 0.038(3) 0.053(4) 0.087(5) 0.001(3) -0.003(3) 0.001(3)
C20 0.035(3) 0.058(4) 0.050(3) -0.010(3) -0.003(2) -0.003(3)
C21 0.041(3) 0.060(4) 0.049(3) -0.002(3) 0.000(3) -0.007(3)
C22 0.066(4) 0.050(4) 0.102(5) 0.006(4) 0.015(4) 0.002(3)
C23 0.074(5) 0.053(5) 0.150(8) 0.016(5) 0.019(5) 0.015(4)
C24 0.081(6) 0.070(6) 0.146(8) 0.013(5) 0.020(5) 0.011(5)
C25 0.088(6) 0.079(6) 0.238(12) 0.042(7) 0.034(7) -0.008(5)
C26 0.046(3) 0.055(4) 0.040(3) -0.007(3) -0.002(2) -0.009(3)
C27 0.051(4) 0.063(4) 0.058(4) 0.000(3) -0.001(3) -0.015(3)
C28 0.061(4) 0.062(4) 0.064(4) -0.008(3) -0.005(3) -0.005(3)
C29 0.056(4) 0.061(4) 0.086(5) 0.000(4) 0.002(3) -0.002(3)
C30 0.072(5) 0.083(6) 0.111(6) 0.011(5) -0.001(4) 0.001(4)
C31 0.086(6) 0.102(7) 0.108(6) 0.000(5) -0.011(5) -0.043(5)
C32 0.079(5) 0.132(8) 0.089(6) -0.027(5) -0.029(4) 0.040(5)
C33 0.059(4) 0.064(5) 0.093(5) 0.012(4) -0.005(4) -0.018(4)
C34 0.069(6) 0.179(11) 0.150(9) 0.000(8) 0.005(6) 0.015(7)
C35 0.174(11) 0.173(11) 0.161(10) -0.008(8) -0.042(8) -0.110(9)
C36 0.085(6) 0.074(6) 0.085(5) 0.005(4) -0.002(4) -0.006(5)
I1 0.0388(2) 0.0805(3) 0.0889(3) -0.0051(3) 0.0044(2) -0.0096(2)
I2 0.0306(2) 0.0772(3) 0.0796(3) -0.0115(2) 0.00039(18) -0.00512(19)
N1 0.038(2) 0.050(3) 0.036(2) -0.004(2) -0.0057(19) -0.003(2)
N2 0.045(3) 0.054(3) 0.046(3) -0.006(2) -0.004(2) -0.005(2)
N3 0.054(3) 0.051(3) 0.073(3) 0.001(3) -0.006(3) -0.003(3)
N4 0.027(2) 0.053(3) 0.043(3) -0.006(2) -0.0031(18) -0.008(2)
N5 0.047(3) 0.056(4) 0.078(4) -0.003(3) 0.000(3) -0.006(3)
N6 0.041(3) 0.061(4) 0.063(3) -0.001(3) -0.004(2) -0.010(3)
N7 0.043(3) 0.072(4) 0.065(3) -0.001(3) -0.007(2) 0.000(3)
N8 0.060(4) 0.113(6) 0.079(4) 0.013(4) -0.004(3) -0.024(4)
O1 0.040(3) 0.089(4) 0.150(5) 0.030(3) -0.008(3) 0.000(3)
O2 0.057(3) 0.085(4) 0.083(3) 0.002(3) 0.004(2) -0.012(3)
Pd1 0.0348(2) 0.0545(3) 0.0494(3) -0.0047(2) -0.00396(18) -0.00387(19)
Pd2 0.0300(2) 0.0575(3) 0.0524(3) -0.0085(2) -0.00137(18) -0.00404(19)
S1 0.0352(8) 0.0585(10) 0.0673(10) -0.0050(8) -0.0032(7) 0.0008(7)
S2 0.0441(9) 0.0551(10) 0.0779(11) 0.0005(8) -0.0072(7) -0.0061(7)
S3 0.0372(8) 0.0615(11) 0.0759(11) -0.0003(8) -0.0009(7) -0.0010(7)
S4 0.0339(8) 0.0597(10) 0.0728(11) -0.0048(8) 0.0011(7) -0.0097(7)

_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
C1 N1 1.344(7) . ?
C1 C2 1.385(7) . ?
C1 C6 1.485(8) . ?
C2 C3 1.346(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.347(7) . ?
C5 C11 1.487(7) . ?
C6 N3 1.269(7) . ?
C6 S2 1.764(6) . ?
C7 N3 1.458(8) . ?
C7 C8 1.519(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.480(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.306(7) . ?
C11 S1 1.690(6) . ?
C12 N2 1.464(7) . ?
C12 C13 1.501(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.511(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.515(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N4 1.332(7) . ?
C16 C17 1.380(7) . ?
C16 C21 1.489(8) . ?
C17 C18 1.350(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(7) . ?
C19 H19 0.9300 . ?
C20 N4 1.355(7) . ?
C20 C26 1.494(8) . ?
C21 N5 1.273(7) . ?
C21 S3 1.761(6) . ?
C22 N5 1.454(7) . ?
C22 C23 1.520(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.452(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.502(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N6 1.306(7) . ?
C26 S4 1.688(6) . ?
C27 N6 1.458(7) . ?
C27 C28 1.511(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.492(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.517(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N7 1.425(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N7 1.446(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O1 1.219(7) . ?
C33 N7 1.306(8) . ?
C33 H33 0.9300 . ?
C34 N8 1.429(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N8 1.454(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O2 1.240(8) . ?
C36 N8 1.288(9) . ?
C36 H36 0.9300 . ?
I1 Pd1 2.5761(7) . ?
I2 Pd2 2.5761(7) . ?
N1 Pd1 2.007(4) . ?
N2 H2A 0.855(10) . ?
N4 Pd2 2.014(4) . ?
N6 H6A 0.859(10) . ?
Pd1 S2 2.2746(17) . ?
Pd1 S1 2.2917(17) . ?
Pd2 S3 2.2739(18) . ?
Pd2 S4 2.2944(17) . ?

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
N1 C1 C2 120.0(5) . . ?
N1 C1 C6 118.4(5) . . ?
C2 C1 C6 121.6(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 120.9(5) . . ?
N1 C5 C11 115.8(5) . . ?
C4 C5 C11 123.4(5) . . ?
N3 C6 C1 117.5(5) . . ?
N3 C6 S2 125.2(5) . . ?
C1 C6 S2 117.2(4) . . ?
N3 C7 C8 111.1(5) . . ?
N3 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 112.4(6) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 114.3(7) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C5 119.9(5) . . ?
N2 C11 S1 120.2(4) . . ?
C5 C11 S1 120.0(4) . . ?
N2 C12 C13 113.4(5) . . ?
N2 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 110.6(5) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 113.1(5) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 120.3(5) . . ?
N4 C16 C21 118.3(5) . . ?
C17 C16 C21 121.3(5) . . ?
C18 C17 C16 119.5(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 118.5(6) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N4 C20 C19 120.5(5) . . ?
N4 C20 C26 115.9(5) . . ?
C19 C20 C26 123.6(5) . . ?
N5 C21 C16 117.3(5) . . ?
N5 C21 S3 125.4(5) . . ?
C16 C21 S3 117.3(4) . . ?
N5 C22 C23 111.5(6) . . ?
N5 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N5 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 117.3(7) . . ?
C24 C23 H23A 108.0 . . ?
C22 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C22 C23 H23B 108.0 . . ?
H23A C23 H23B 107.2 . . ?
C23 C24 C25 114.7(8) . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 C20 119.2(5) . . ?
N6 C26 S4 120.8(5) . . ?
C20 C26 S4 120.0(4) . . ?
N6 C27 C28 111.8(5) . . ?
N6 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N6 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 114.0(5) . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 112.6(6) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 N7 125.1(7) . . ?
O1 C33 H33 117.4 . . ?
N7 C33 H33 117.4 . . ?
N8 C34 H34A 109.5 . . ?
N8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 N8 126.8(8) . . ?
O2 C36 H36 116.6 . . ?
N8 C36 H36 116.6 . . ?
C1 N1 C5 120.4(5) . . ?
C1 N1 Pd1 119.2(4) . . ?
C5 N1 Pd1 120.4(4) . . ?
C11 N2 C12 122.4(5) . . ?
C11 N2 H2A 121(4) . . ?
C12 N2 H2A 116(4) . . ?
C6 N3 C7 118.4(5) . . ?
C16 N4 C20 120.6(4) . . ?
C16 N4 Pd2 119.5(4) . . ?
C20 N4 Pd2 119.9(4) . . ?
C21 N5 C22 118.7(5) . . ?
C26 N6 C27 122.7(5) . . ?
C26 N6 H6A 122(4) . . ?
C27 N6 H6A 116(4) . . ?
C33 N7 C31 120.7(6) . . ?
C33 N7 C32 121.3(6) . . ?
C31 N7 C32 117.9(6) . . ?
C36 N8 C34 119.8(8) . . ?
C36 N8 C35 122.5(9) . . ?
C34 N8 C35 117.6(8) . . ?
N1 Pd1 S2 87.11(14) . . ?
N1 Pd1 S1 85.61(13) . . ?
S2 Pd1 S1 172.33(6) . . ?
N1 Pd1 I1 177.27(12) . . ?
S2 Pd1 I1 94.13(4) . . ?
S1 Pd1 I1 93.24(4) . . ?
N4 Pd2 S3 86.90(14) . . ?
N4 Pd2 S4 85.79(14) . . ?
S3 Pd2 S4 172.68(5) . . ?
N4 Pd2 I2 177.83(11) . . ?
S3 Pd2 I2 93.15(4) . . ?
S4 Pd2 I2 94.17(4) . . ?
C11 S1 Pd1 98.2(2) . . ?
C6 S2 Pd1 97.8(2) . . ?
C21 S3 Pd2 97.9(2) . . ?
C26 S4 Pd2 98.4(2) . . ?

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 0.0(9) . . . . ?
C6 C1 C2 C3 178.2(5) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C3 C4 C5 N1 -0.3(8) . . . . ?
C3 C4 C5 C11 179.7(5) . . . . ?
N1 C1 C6 N3 179.9(5) . . . . ?
C2 C1 C6 N3 1.8(8) . . . . ?
N1 C1 C6 S2 0.6(7) . . . . ?
C2 C1 C6 S2 -177.5(4) . . . . ?
N3 C7 C8 C9 70.2(8) . . . . ?
C7 C8 C9 C10 179.2(7) . . . . ?
N1 C5 C11 N2 -177.6(5) . . . . ?
C4 C5 C11 N2 2.4(8) . . . . ?
N1 C5 C11 S1 3.7(6) . . . . ?
C4 C5 C11 S1 -176.3(4) . . . . ?
N2 C12 C13 C14 176.8(5) . . . . ?
C12 C13 C14 C15 176.9(5) . . . . ?
N4 C16 C17 C18 0.0(9) . . . . ?
C21 C16 C17 C18 -179.0(6) . . . . ?
C16 C17 C18 C19 -0.3(10) . . . . ?
C17 C18 C19 C20 -0.1(10) . . . . ?
C18 C19 C20 N4 0.9(9) . . . . ?
C18 C19 C20 C26 -179.6(5) . . . . ?
N4 C16 C21 N5 178.5(5) . . . . ?
C17 C16 C21 N5 -2.5(8) . . . . ?
N4 C16 C21 S3 -1.6(7) . . . . ?
C17 C16 C21 S3 177.5(4) . . . . ?
N5 C22 C23 C24 60.9(9) . . . . ?
C22 C23 C24 C25 -179.3(7) . . . . ?
N4 C20 C26 N6 178.5(5) . . . . ?
C19 C20 C26 N6 -1.0(8) . . . . ?
N4 C20 C26 S4 -0.9(7) . . . . ?
C19 C20 C26 S4 179.5(5) . . . . ?
N6 C27 C28 C29 -178.8(5) . . . . ?
C27 C28 C29 C30 -173.7(6) . . . . ?
C2 C1 N1 C5 -0.3(8) . . . . ?
C6 C1 N1 C5 -178.5(4) . . . . ?
C2 C1 N1 Pd1 -178.1(4) . . . . ?
C6 C1 N1 Pd1 3.7(6) . . . . ?
C4 C5 N1 C1 0.4(8) . . . . ?
C11 C5 N1 C1 -179.6(4) . . . . ?
C4 C5 N1 Pd1 178.2(4) . . . . ?
C11 C5 N1 Pd1 -1.7(6) . . . . ?
C5 C11 N2 C12 -180.0(5) . . . . ?
S1 C11 N2 C12 -1.3(7) . . . . ?
C13 C12 N2 C11 179.3(5) . . . . ?
C1 C6 N3 C7 -177.8(5) . . . . ?
S2 C6 N3 C7 1.4(8) . . . . ?
C8 C7 N3 C6 -174.3(6) . . . . ?
C17 C16 N4 C20 0.8(8) . . . . ?
C21 C16 N4 C20 179.8(5) . . . . ?
C17 C16 N4 Pd2 -179.6(4) . . . . ?
C21 C16 N4 Pd2 -0.6(7) . . . . ?
C19 C20 N4 C16 -1.2(8) . . . . ?
C26 C20 N4 C16 179.2(5) . . . . ?
C19 C20 N4 Pd2 179.2(4) . . . . ?
C26 C20 N4 Pd2 -0.4(6) . . . . ?
C16 C21 N5 C22 179.9(5) . . . . ?
S3 C21 N5 C22 -0.1(9) . . . . ?
C23 C22 N5 C21 178.9(6) . . . . ?
C20 C26 N6 C27 -176.0(5) . . . . ?
S4 C26 N6 C27 3.4(8) . . . . ?
C28 C27 N6 C26 174.8(5) . . . . ?
O1 C33 N7 C31 0.5(11) . . . . ?
O1 C33 N7 C32 177.3(7) . . . . ?
O2 C36 N8 C34 0.0(13) . . . . ?
O2 C36 N8 C35 176.2(8) . . . . ?
C1 N1 Pd1 S2 -4.9(4) . . . . ?
C5 N1 Pd1 S2 177.3(4) . . . . ?
C1 N1 Pd1 S1 177.6(4) . . . . ?
C5 N1 Pd1 S1 -0.3(4) . . . . ?
C1 N1 Pd1 I1 112(3) . . . . ?
C5 N1 Pd1 I1 -65(3) . . . . ?
C16 N4 Pd2 S3 1.7(4) . . . . ?
C20 N4 Pd2 S3 -178.7(4) . . . . ?
C16 N4 Pd2 S4 -178.6(4) . . . . ?
C20 N4 Pd2 S4 1.0(4) . . . . ?
C16 N4 Pd2 I2 -89(4) . . . . ?
C20 N4 Pd2 I2 90(4) . . . . ?
N2 C11 S1 Pd1 177.9(4) . . . . ?
C5 C11 S1 Pd1 -3.4(4) . . . . ?
N1 Pd1 S1 C11 1.8(2) . . . . ?
S2 Pd1 S1 C11 -16.8(5) . . . . ?
I1 Pd1 S1 C11 179.33(18) . . . . ?
N3 C6 S2 Pd1 177.1(5) . . . . ?
C1 C6 S2 Pd1 -3.6(4) . . . . ?
N1 Pd1 S2 C6 4.1(2) . . . . ?
S1 Pd1 S2 C6 22.6(5) . . . . ?
I1 Pd1 S2 C6 -173.52(18) . . . . ?
N5 C21 S3 Pd2 -177.6(5) . . . . ?
C16 C21 S3 Pd2 2.4(4) . . . . ?
N4 Pd2 S3 C21 -2.0(2) . . . . ?
S4 Pd2 S3 C21 -4.4(5) . . . . ?
I2 Pd2 S3 C21 175.82(19) . . . . ?
N6 C26 S4 Pd2 -178.0(4) . . . . ?
C20 C26 S4 Pd2 1.5(4) . . . . ?
N4 Pd2 S4 C26 -1.2(2) . . . . ?
S3 Pd2 S4 C26 1.2(5) . . . . ?
I2 Pd2 S4 C26 -179.03(18) . . . . ?

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
C18 H18 I2 0.93 3.00 3.858(6) 154.6 1_655
C19 H19 O1 0.93 2.20 3.116(8) 167.0 1_645
N6 H6A O1 0.859(10) 2.060(16) 2.909(6) 169(6) 1_645
C4 H4 O2 0.93 2.26 3.157(8) 162.8 2_776
N2 H2A O2 0.855(10) 2.066(14) 2.917(6) 173(6) 2_776

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.119

# Attachment '- complex 3c.cif'

data_cd29247
_database_code_depnum_ccdc_archive 'CCDC 852855'
#TrackingRef '- complex 3c.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H33 N5 Pd S3'
_chemical_formula_weight         642.17

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4934(9)
_cell_length_b                   12.8359(12)
_cell_length_c                   12.9362(12)
_cell_angle_alpha                85.960(2)
_cell_angle_beta                 70.270(2)
_cell_angle_gamma                84.360(2)
_cell_volume                     1475.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3043
_cell_measurement_theta_min      4.532
_cell_measurement_theta_max      49.070

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_T_max  1.0000
_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            8439
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         26.50
_reflns_number_total             5962
_reflns_number_gt                4606
_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^)+(0.0786P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5962
_refine_ls_number_parameters     330
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.061

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 0.72226(4) 0.64820(2) 0.75396(2) 0.04966(15) Uani 1 1 d . . .
S1 S 0.53755(15) 0.61291(9) 0.68775(10) 0.0600(3) Uani 1 1 d . . .
S2 S 0.90396(16) 0.70634(11) 0.81144(12) 0.0709(4) Uani 1 1 d . . .
S3 S 0.71360(15) 0.48179(9) 0.83178(10) 0.0605(3) Uani 1 1 d . . .
N1 N 0.7268(4) 0.7878(3) 0.6702(3) 0.0469(8) Uani 1 1 d . . .
N2 N 0.4424(5) 0.7533(3) 0.5559(3) 0.0630(10) Uani 1 1 d . . .
N3 N 1.0049(6) 0.8980(4) 0.7485(4) 0.0861(14) Uani 1 1 d . . .
N4 N 0.7111(5) 0.5687(3) 1.0134(3) 0.0619(10) Uani 1 1 d D . .
N5 N 0.7040(5) 0.3900(3) 1.0227(3) 0.0592(10) Uani 1 1 d D . .
C1 C 0.5306(5) 0.7306(4) 0.6102(3) 0.0518(10) Uani 1 1 d . . .
C2 C 0.6371(5) 0.8090(3) 0.6074(4) 0.0527(10) Uani 1 1 d . . .
C3 C 0.6472(6) 0.9000(4) 0.5446(4) 0.0677(13) Uani 1 1 d . . .
H3 H 0.5870 0.9137 0.5007 0.081 Uiso 1 1 calc R . .
C4 C 0.7453(7) 0.9716(4) 0.5455(5) 0.0800(16) Uani 1 1 d . . .
H4 H 0.7524 1.0330 0.5021 0.096 Uiso 1 1 calc R . .
C5 C 0.8339(6) 0.9510(4) 0.6122(4) 0.0698(14) Uani 1 1 d . . .
H5 H 0.8997 0.9988 0.6154 0.084 Uiso 1 1 calc R . .
C6 C 0.8217(5) 0.8577(4) 0.6736(4) 0.0543(11) Uani 1 1 d . . .
C7 C 0.9182(6) 0.8300(4) 0.7439(4) 0.0615(12) Uani 1 1 d . . .
C8 C 0.3371(6) 0.6781(4) 0.5569(5) 0.0722(14) Uani 1 1 d . . .
H8A H 0.2782 0.6608 0.6324 0.087 Uiso 1 1 calc R . .
H8B H 0.3926 0.6143 0.5242 0.087 Uiso 1 1 calc R . .
C9 C 0.2329(6) 0.7192(5) 0.4951(5) 0.0721(14) Uani 1 1 d . . .
H9A H 0.1718 0.7798 0.5314 0.087 Uiso 1 1 calc R . .
H9B H 0.2920 0.7418 0.4214 0.087 Uiso 1 1 calc R . .
C10 C 0.1325(7) 0.6395(5) 0.4880(5) 0.0935(19) Uani 1 1 d . . .
H10A H 0.1942 0.5784 0.4536 0.112 Uiso 1 1 calc R . .
H10B H 0.0726 0.6181 0.5620 0.112 Uiso 1 1 calc R . .
C11 C 0.0313(8) 0.6753(7) 0.4265(6) 0.122(3) Uani 1 1 d . . .
H11A H -0.0321 0.7349 0.4607 0.183 Uiso 1 1 calc R . .
H11B H -0.0295 0.6199 0.4262 0.183 Uiso 1 1 calc R . .
H11C H 0.0893 0.6945 0.3523 0.183 Uiso 1 1 calc R . .
C12 C 1.0969(10) 0.8661(6) 0.8192(8) 0.135(3) Uani 1 1 d D . .
H12A H 1.0382 0.8269 0.8836 0.162 Uiso 1 1 calc R . .
H12B H 1.1834 0.8209 0.7793 0.162 Uiso 1 1 calc R . .
C13 C 1.1464(17) 0.9566(13) 0.8528(13) 0.207(8) Uiso 1 1 d D . .
H13A H 1.1756 0.9410 0.9176 0.280 Uiso 1 1 calc R . .
H13B H 1.0705 1.0151 0.8663 0.280 Uiso 1 1 calc R . .
C14 C 1.2754(12) 0.9759(9) 0.7549(10) 0.187(4) Uiso 1 1 d D . .
H14A H 1.2453 0.9905 0.6905 0.224 Uiso 1 1 calc R . .
H14B H 1.3501 0.9166 0.7416 0.224 Uiso 1 1 calc R . .
C15 C 1.335(2) 1.0727(14) 0.7849(16) 0.230(10) Uiso 1 1 d D . .
H15A H 1.3201 1.0694 0.8622 0.285 Uiso 1 1 calc R . .
H15B H 1.2824 1.1350 0.7667 0.285 Uiso 1 1 calc R . .
H15C H 1.4405 1.0740 0.7444 0.285 Uiso 1 1 calc R . .
C16 C 0.7110(5) 0.4814(3) 0.9652(3) 0.0524(10) Uani 1 1 d . . .
C17 C 0.7056(6) 0.2911(3) 0.9791(4) 0.0556(11) Uani 1 1 d . . .
C18 C 0.5816(6) 0.2354(4) 1.0210(4) 0.0714(14) Uani 1 1 d . . .
H18 H 0.4999 0.2613 1.0788 0.086 Uiso 1 1 calc R . .
C19 C 0.5770(8) 0.1406(4) 0.9779(5) 0.0916(18) Uani 1 1 d . . .
H19 H 0.4920 0.1033 1.0057 0.110 Uiso 1 1 calc R . .
C20 C 0.6975(10) 0.1027(5) 0.8948(6) 0.105(2) Uani 1 1 d . . .
H20 H 0.6944 0.0390 0.8657 0.126 Uiso 1 1 calc R . .
C21 C 0.8230(9) 0.1559(5) 0.8531(5) 0.097(2) Uani 1 1 d . . .
H21 H 0.9046 0.1288 0.7959 0.117 Uiso 1 1 calc R . .
C22 C 0.8285(7) 0.2507(4) 0.8961(4) 0.0789(15) Uani 1 1 d . . .
H22 H 0.9147 0.2868 0.8691 0.095 Uiso 1 1 calc R . .
C23 C 0.7197(5) 0.5803(3) 1.1193(3) 0.0539(11) Uani 1 1 d . . .
C24 C 0.8328(6) 0.5279(4) 1.1512(4) 0.0637(12) Uani 1 1 d . . .
H24 H 0.9044 0.4827 1.1038 0.076 Uiso 1 1 calc R . .
C25 C 0.8392(6) 0.5429(4) 1.2544(4) 0.0717(14) Uani 1 1 d . . .
H25 H 0.9144 0.5072 1.2771 0.086 Uiso 1 1 calc R . .
C26 C 0.7342(7) 0.6108(5) 1.3232(5) 0.0796(16) Uani 1 1 d . . .
H26 H 0.7371 0.6195 1.3932 0.095 Uiso 1 1 calc R . .
C27 C 0.6263(7) 0.6652(5) 1.2901(4) 0.0798(16) Uani 1 1 d . . .
H27 H 0.5580 0.7129 1.3363 0.096 Uiso 1 1 calc R . .
C28 C 0.6173(6) 0.6499(4) 1.1875(4) 0.0701(14) Uani 1 1 d . . .
H28 H 0.5424 0.6866 1.1651 0.084 Uiso 1 1 calc R . .
H4A H 0.721(4) 0.625(2) 0.973(3) 0.058(12) Uiso 1 1 d D . .
H5A H 0.685(6) 0.384(4) 1.0924(17) 0.079(16) Uiso 1 1 d 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
Pd 0.0579(2) 0.0493(2) 0.0415(2) 0.00377(14) -0.01716(15) -0.00447(15)
S1 0.0769(8) 0.0542(7) 0.0570(7) 0.0110(5) -0.0317(6) -0.0182(6)
S2 0.0727(9) 0.0788(9) 0.0711(8) 0.0150(7) -0.0380(7) -0.0141(7)
S3 0.0894(9) 0.0507(6) 0.0473(6) 0.0033(5) -0.0312(6) -0.0058(6)
N1 0.052(2) 0.0475(19) 0.0401(18) 0.0014(15) -0.0144(15) -0.0059(16)
N2 0.068(3) 0.070(3) 0.058(2) 0.0156(19) -0.031(2) -0.019(2)
N3 0.095(4) 0.077(3) 0.106(4) -0.010(3) -0.055(3) -0.017(3)
N4 0.101(3) 0.044(2) 0.043(2) 0.0037(17) -0.027(2) -0.006(2)
N5 0.093(3) 0.046(2) 0.040(2) 0.0037(17) -0.026(2) -0.0066(19)
C1 0.054(3) 0.057(3) 0.044(2) 0.0030(19) -0.015(2) -0.009(2)
C2 0.055(3) 0.054(3) 0.048(2) 0.005(2) -0.016(2) -0.007(2)
C3 0.077(3) 0.064(3) 0.070(3) 0.021(2) -0.036(3) -0.018(3)
C4 0.096(4) 0.065(3) 0.088(4) 0.027(3) -0.042(3) -0.026(3)
C5 0.075(3) 0.061(3) 0.079(4) 0.010(3) -0.031(3) -0.022(3)
C6 0.057(3) 0.055(3) 0.050(3) -0.004(2) -0.016(2) -0.004(2)
C7 0.063(3) 0.067(3) 0.056(3) -0.007(2) -0.020(2) -0.006(2)
C8 0.078(4) 0.077(3) 0.074(3) 0.020(3) -0.041(3) -0.029(3)
C9 0.072(3) 0.086(4) 0.067(3) 0.010(3) -0.033(3) -0.020(3)
C10 0.097(5) 0.113(5) 0.088(4) -0.003(4) -0.047(4) -0.032(4)
C11 0.107(6) 0.179(8) 0.100(5) -0.026(5) -0.056(5) -0.015(5)
C12 0.157(7) 0.122(6) 0.193(9) -0.011(6) -0.138(7) -0.033(5)
C16 0.063(3) 0.052(3) 0.043(2) 0.0033(19) -0.020(2) -0.003(2)
C17 0.074(3) 0.046(2) 0.048(2) 0.0020(19) -0.024(2) 0.002(2)
C18 0.084(4) 0.055(3) 0.074(3) -0.005(2) -0.025(3) 0.001(3)
C19 0.119(5) 0.058(3) 0.098(5) -0.009(3) -0.032(4) -0.018(3)
C20 0.160(7) 0.061(4) 0.105(5) -0.018(4) -0.057(5) -0.002(4)
C21 0.131(6) 0.064(4) 0.079(4) -0.017(3) -0.017(4) 0.025(4)
C22 0.089(4) 0.068(3) 0.071(3) 0.004(3) -0.018(3) 0.006(3)
C23 0.068(3) 0.049(2) 0.044(2) 0.0021(19) -0.017(2) -0.015(2)
C24 0.066(3) 0.067(3) 0.054(3) -0.006(2) -0.013(2) -0.009(2)
C25 0.071(3) 0.084(4) 0.068(3) -0.001(3) -0.033(3) -0.011(3)
C26 0.092(4) 0.094(4) 0.058(3) -0.016(3) -0.029(3) -0.014(3)
C27 0.086(4) 0.092(4) 0.064(3) -0.026(3) -0.028(3) 0.006(3)
C28 0.090(4) 0.059(3) 0.066(3) -0.005(2) -0.033(3) -0.001(3)

_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 N1 2.024(3) . ?
Pd S1 2.2888(12) . ?
Pd S3 2.2930(12) . ?
Pd S2 2.2984(14) . ?
S1 C1 1.762(5) . ?
S2 C7 1.751(5) . ?
S3 C16 1.717(4) . ?
N1 C6 1.346(6) . ?
N1 C2 1.361(6) . ?
N2 C1 1.265(6) . ?
N2 C8 1.453(6) . ?
N3 C7 1.275(6) . ?
N3 C12 1.477(8) . ?
N4 C16 1.321(6) . ?
N4 C23 1.419(5) . ?
N4 H4A 0.853(19) . ?
N5 C16 1.339(5) . ?
N5 C17 1.422(6) . ?
N5 H5A 0.86(2) . ?
C1 C2 1.484(6) . ?
C2 C3 1.367(6) . ?
C3 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.499(7) . ?
C8 C9 1.506(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.492(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.463(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.440(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.461(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.540(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.368(7) . ?
C17 C22 1.377(7) . ?
C18 C19 1.384(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.354(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.373(7) . ?
C23 C24 1.376(6) . ?
C24 C25 1.385(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.354(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(7) . ?
C27 H27 0.9300 . ?
C28 H28 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
N1 Pd S1 86.46(11) . . ?
N1 Pd S3 173.37(10) . . ?
S1 Pd S3 88.41(4) . . ?
N1 Pd S2 85.94(11) . . ?
S1 Pd S2 172.27(4) . . ?
S3 Pd S2 99.27(5) . . ?
C1 S1 Pd 98.35(16) . . ?
C7 S2 Pd 98.71(17) . . ?
C16 S3 Pd 111.44(15) . . ?
C6 N1 C2 120.2(4) . . ?
C6 N1 Pd 120.2(3) . . ?
C2 N1 Pd 119.6(3) . . ?
C1 N2 C8 118.6(4) . . ?
C7 N3 C12 114.6(5) . . ?
C16 N4 C23 128.3(4) . . ?
C16 N4 H4A 116(3) . . ?
C23 N4 H4A 115(3) . . ?
C16 N5 C17 124.3(4) . . ?
C16 N5 H5A 125(4) . . ?
C17 N5 H5A 110(3) . . ?
N2 C1 C2 117.3(4) . . ?
N2 C1 S1 124.9(4) . . ?
C2 C1 S1 117.7(3) . . ?
N1 C2 C3 119.8(4) . . ?
N1 C2 C1 117.7(4) . . ?
C3 C2 C1 122.4(4) . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 118.3(5) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.8 . . ?
N1 C6 C5 121.6(4) . . ?
N1 C6 C7 117.8(4) . . ?
C5 C6 C7 120.5(4) . . ?
N3 C7 C6 117.1(5) . . ?
N3 C7 S2 125.6(4) . . ?
C6 C7 S2 117.3(4) . . ?
N2 C8 C9 112.4(4) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 112.8(5) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 114.7(6) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N3 110.6(9) . . ?
C13 C12 H12A 109.6 . . ?
N3 C12 H12A 109.5 . . ?
C13 C12 H12B 109.6 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 99.5(11) . . ?
C12 C13 H13A 111.8 . . ?
C14 C13 H13A 111.7 . . ?
C12 C13 H13B 112.0 . . ?
C14 C13 H13B 112.0 . . ?
H13A C13 H13B 109.6 . . ?
C13 C14 C15 102.5(10) . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14A 110.8 . . ?
C13 C14 H14B 111.3 . . ?
C15 C14 H14B 111.8 . . ?
H14A C14 H14B 109.2 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.1 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 N5 119.3(4) . . ?
N4 C16 S3 121.9(3) . . ?
N5 C16 S3 118.8(3) . . ?
C18 C17 C22 119.7(5) . . ?
C18 C17 N5 118.8(4) . . ?
C22 C17 N5 121.5(5) . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.2(6) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 119.6(6) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C28 C23 C24 120.4(4) . . ?
C28 C23 N4 118.4(4) . . ?
C24 C23 N4 121.2(4) . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.5(5) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.3 . . ?

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 Pd S1 C1 0.47(16) . . . . ?
S3 Pd S1 C1 -175.33(15) . . . . ?
S2 Pd S1 C1 10.8(4) . . . . ?
N1 Pd S2 C7 0.38(18) . . . . ?
S1 Pd S2 C7 -10.0(4) . . . . ?
S3 Pd S2 C7 176.26(17) . . . . ?
N1 Pd S3 C16 -173.2(9) . . . . ?
S1 Pd S3 C16 -133.98(18) . . . . ?
S2 Pd S3 C16 45.19(18) . . . . ?
S1 Pd N1 C6 179.5(3) . . . . ?
S3 Pd N1 C6 -141.2(8) . . . . ?
S2 Pd N1 C6 0.9(3) . . . . ?
S1 Pd N1 C2 -2.8(3) . . . . ?
S3 Pd N1 C2 36.5(11) . . . . ?
S2 Pd N1 C2 178.6(3) . . . . ?
C8 N2 C1 C2 179.9(4) . . . . ?
C8 N2 C1 S1 0.5(7) . . . . ?
Pd S1 C1 N2 -179.0(4) . . . . ?
Pd S1 C1 C2 1.6(3) . . . . ?
C6 N1 C2 C3 2.3(7) . . . . ?
Pd N1 C2 C3 -175.5(4) . . . . ?
C6 N1 C2 C1 -177.7(4) . . . . ?
Pd N1 C2 C1 4.6(5) . . . . ?
N2 C1 C2 N1 176.6(4) . . . . ?
S1 C1 C2 N1 -4.0(6) . . . . ?
N2 C1 C2 C3 -3.4(7) . . . . ?
S1 C1 C2 C3 176.0(4) . . . . ?
N1 C2 C3 C4 -1.1(8) . . . . ?
C1 C2 C3 C4 178.8(5) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C3 C4 C5 C6 1.3(9) . . . . ?
C2 N1 C6 C5 -1.6(7) . . . . ?
Pd N1 C6 C5 176.1(3) . . . . ?
C2 N1 C6 C7 -179.8(4) . . . . ?
Pd N1 C6 C7 -2.1(5) . . . . ?
C4 C5 C6 N1 -0.2(7) . . . . ?
C4 C5 C6 C7 177.9(5) . . . . ?
C12 N3 C7 C6 179.9(5) . . . . ?
C12 N3 C7 S2 -0.9(8) . . . . ?
N1 C6 C7 N3 -178.3(4) . . . . ?
C5 C6 C7 N3 3.5(7) . . . . ?
N1 C6 C7 S2 2.4(6) . . . . ?
C5 C6 C7 S2 -175.8(4) . . . . ?
Pd S2 C7 N3 179.3(5) . . . . ?
Pd S2 C7 C6 -1.5(4) . . . . ?
C1 N2 C8 C9 176.0(4) . . . . ?
N2 C8 C9 C10 175.4(5) . . . . ?
C8 C9 C10 C11 -178.7(5) . . . . ?
C7 N3 C12 C13 -158.5(8) . . . . ?
N3 C12 C13 C14 -81.7(13) . . . . ?
C12 C13 C14 C15 180.0(13) . . . . ?
C23 N4 C16 N5 7.0(8) . . . . ?
C23 N4 C16 S3 -175.1(4) . . . . ?
C17 N5 C16 N4 -178.9(5) . . . . ?
C17 N5 C16 S3 3.1(6) . . . . ?
Pd S3 C16 N4 1.2(5) . . . . ?
Pd S3 C16 N5 179.2(3) . . . . ?
C16 N5 C17 C18 -115.6(5) . . . . ?
C16 N5 C17 C22 64.3(7) . . . . ?
C22 C17 C18 C19 -2.3(8) . . . . ?
N5 C17 C18 C19 177.6(5) . . . . ?
C17 C18 C19 C20 1.0(9) . . . . ?
C18 C19 C20 C21 0.1(10) . . . . ?
C19 C20 C21 C22 0.1(11) . . . . ?
C18 C17 C22 C21 2.5(8) . . . . ?
N5 C17 C22 C21 -177.4(5) . . . . ?
C20 C21 C22 C17 -1.4(9) . . . . ?
C16 N4 C23 C28 -130.6(5) . . . . ?
C16 N4 C23 C24 53.1(7) . . . . ?
C28 C23 C24 C25 2.5(7) . . . . ?
N4 C23 C24 C25 178.7(4) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C24 C25 C26 C27 -1.6(9) . . . . ?
C25 C26 C27 C28 2.4(10) . . . . ?
C24 C23 C28 C27 -1.6(8) . . . . ?
N4 C23 C28 C27 -177.9(5) . . . . ?
C26 C27 C28 C23 -0.8(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.093