Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Deogratius Jaganyi'
'Zivadin Bugarcic'
'Orde Q. Munro'
'Biljana Petrovic'
'Felicia Tiba'

_publ_contact_author_name        'Deogratius Jaganyi'
_publ_contact_author_address     
;
School of Chemistry & Phys. Sciences.
University of KwaZulu-Natal
Private Bag X01
Scottsville
Pietermaritzburg
3201
SOUTH AFRICA
;

_publ_contact_author_email       JAGANYI@UKZN.AC.ZA

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Kinetic and mechanistic study on the reactions of
[Pt(bpma)H2O]2+and[Pd(bpma)H2O]2+ with some nucleophiles.
Crystal structure of [Pd(bpma)(py)](ClO4)2
;

# Attachment 'pd_pap.cif'

data_pd_pap
_database_code_depnum_ccdc_archive 'CCDC 299907'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Pd(pap)py](ClO4)2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 N4 Pd, 2(Cl O4)'
_chemical_formula_sum            'C17 H18 Cl2 N4 O8 Pd'
_chemical_formula_weight         583.65

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.522(2)
_cell_length_b                   8.627(2)
_cell_length_c                   16.730(4)
_cell_angle_alpha                89.20(2)
_cell_angle_beta                 81.03(2)
_cell_angle_gamma                60.61(2)
_cell_volume                     1055.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2149
_cell_measurement_theta_min      4
_cell_measurement_theta_max      32

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    1.186

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_T_max  0.659

_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  'Oxford Diffraction Xcalibur 2 CCD'
_diffrn_measurement_method       'omega-2theta scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10217
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.73
_diffrn_reflns_theta_max         31.61
_reflns_number_total             6296
_reflns_number_gt                5089
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD 170'
_computing_cell_refinement       'CrysAlis RED 170'
_computing_data_reduction        'CrysAlis RED 170'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'ORTEP-3 (Farrugia, 1997)'

_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^)+(0.0723P)^2^+1.3562P] 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         6296
_refine_ls_number_parameters     330
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_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 0.9559(6) 0.4348(6) 0.7007(3) 0.0499(9) Uani 1 1 d . . .
H1 H 0.9621 0.3587 0.7416 0.060 Uiso 1 1 calc R . .
C2 C 1.1158(7) 0.4168(7) 0.6571(3) 0.0619(13) Uani 1 1 d . . .
H2 H 1.2283 0.3302 0.6687 0.074 Uiso 1 1 calc R . .
C3 C 1.1074(8) 0.5278(9) 0.5965(3) 0.0664(15) Uani 1 1 d . . .
H3 H 1.2143 0.5173 0.5668 0.080 Uiso 1 1 calc R . .
C4 C 0.9386(7) 0.6560(8) 0.5798(3) 0.0592(12) Uani 1 1 d . . .
H4 H 0.9306 0.7325 0.5389 0.071 Uiso 1 1 calc R . .
C5 C 0.7816(6) 0.6675(6) 0.6253(3) 0.0464(9) Uani 1 1 d . . .
C6 C 0.5927(7) 0.8043(7) 0.6137(3) 0.0565(11) Uani 1 1 d . . .
H6A H 0.5548 0.9150 0.6445 0.068 Uiso 1 1 calc R . .
H6B H 0.5921 0.8278 0.5568 0.068 Uiso 1 1 calc R . .
C7 C 0.2699(6) 0.8779(6) 0.6639(3) 0.0541(11) Uani 1 1 d . . .
H7A H 0.2129 0.9091 0.6159 0.065 Uiso 1 1 calc R . .
H7B H 0.2623 0.9841 0.6873 0.065 Uiso 1 1 calc R . .
C8 C 0.1716(5) 0.8109(5) 0.7241(2) 0.0431(8) Uani 1 1 d . . .
C9 C -0.0178(6) 0.8836(6) 0.7380(3) 0.0558(11) Uani 1 1 d . . .
H9 H -0.0891 0.9732 0.7069 0.067 Uiso 1 1 calc R . .
C10 C -0.0981(6) 0.8223(7) 0.7979(3) 0.0601(13) Uani 1 1 d . . .
H10 H -0.2245 0.8714 0.8083 0.072 Uiso 1 1 calc R . .
C11 C 0.0088(7) 0.6884(8) 0.8422(4) 0.0643(13) Uani 1 1 d . . .
H11 H -0.0438 0.6451 0.8829 0.077 Uiso 1 1 calc R . .
C12 C 0.1948(6) 0.6187(7) 0.8258(3) 0.0492(9) Uani 1 1 d . . .
H12 H 0.2675 0.5255 0.8550 0.059 Uiso 1 1 calc R . .
C13 C 0.6671(6) 0.5451(6) 0.8941(2) 0.0442(8) Uani 1 1 d . . .
H13 H 0.6497 0.6594 0.8873 0.053 Uiso 1 1 calc R . .
C14 C 0.7363(6) 0.4591(7) 0.9611(3) 0.0526(10) Uani 1 1 d . . .
H14 H 0.7705 0.5120 0.9979 0.063 Uiso 1 1 calc R . .
C15 C 0.7536(7) 0.2925(7) 0.9724(3) 0.0592(12) Uani 1 1 d . . .
H15 H 0.8003 0.2313 1.0169 0.071 Uiso 1 1 calc R . .
C16 C 0.7010(8) 0.2188(6) 0.9173(3) 0.0595(12) Uani 1 1 d . . .
H16 H 0.7073 0.1090 0.9250 0.071 Uiso 1 1 calc R . .
C17 C 0.6392(6) 0.3082(6) 0.8506(3) 0.0482(9) Uani 1 1 d . . .
H17 H 0.6066 0.2563 0.8127 0.058 Uiso 1 1 calc R . .
N1 N 0.7923(5) 0.5584(5) 0.6860(2) 0.0427(7) Uani 1 1 d . . .
N2 N 0.4640(5) 0.7380(5) 0.6413(2) 0.0428(7) Uani 1 1 d . . .
N3 N 0.2747(4) 0.6802(5) 0.7694(2) 0.0399(7) Uani 1 1 d . . .
N4 N 0.6243(4) 0.4681(4) 0.83865(18) 0.0345(6) Uani 1 1 d . . .
Pd1 Pd 0.54335(4) 0.60015(4) 0.737957(17) 0.03905(11) Uani 1 1 d . . .
Cl1 Cl 0.28713(16) 1.10315(14) 0.87302(8) 0.0529(3) Uani 1 1 d D . .
O1 O 0.4641(16) 0.9846(17) 0.8548(17) 0.207(15) Uani 0.502(19) 1 d PDU A 1
O2 O 0.257(3) 1.208(3) 0.9378(13) 0.221(16) Uani 0.502(19) 1 d PDU A 1
O3 O 0.227(3) 1.197(3) 0.8117(13) 0.254(16) Uani 0.502(19) 1 d PDU A 1
O4 O 0.1992(19) 1.0093(17) 0.8912(11) 0.112(6) Uani 0.502(19) 1 d PDU A 1
Cl2 Cl 0.68023(15) 0.21952(14) 0.58002(6) 0.0465(2) Uani 1 1 d . . .
O5 O 0.6828(13) 0.0908(10) 0.5307(3) 0.144(3) Uani 1 1 d U . .
O6 O 0.5951(8) 0.2243(10) 0.6587(3) 0.114(2) Uani 1 1 d U . .
O7 O 0.6071(13) 0.3799(8) 0.5449(4) 0.159(3) Uani 1 1 d U . .
O8 O 0.8592(9) 0.1767(13) 0.5844(5) 0.157(3) Uani 1 1 d U . .
O4' O 0.1432(15) 1.121(3) 0.8341(12) 0.145(10) Uani 0.498(19) 1 d PU A 2
O1' O 0.338(6) 0.990(4) 0.9183(18) 0.33(2) Uani 0.498(19) 1 d PU A 2
O3' O 0.430(2) 1.058(3) 0.8064(11) 0.145(9) Uani 0.498(19) 1 d PU A 2
O2' O 0.221(3) 1.270(2) 0.9102(16) 0.139(9) Uani 0.498(19) 1 d PU A 2
H100 H 0.482(8) 0.643(8) 0.600(3) 0.064(16) Uiso 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 0.039(2) 0.052(2) 0.055(2) 0.0019(19) -0.0030(17) -0.0214(18)
C2 0.044(2) 0.066(3) 0.070(3) -0.015(3) 0.005(2) -0.027(2)
C3 0.060(3) 0.085(4) 0.062(3) -0.022(3) 0.015(2) -0.049(3)
C4 0.075(3) 0.083(3) 0.043(2) -0.001(2) 0.001(2) -0.060(3)
C5 0.057(2) 0.053(2) 0.0409(19) 0.0034(16) -0.0078(17) -0.037(2)
C6 0.061(3) 0.061(3) 0.058(3) 0.019(2) -0.015(2) -0.037(2)
C7 0.051(2) 0.046(2) 0.051(2) 0.0172(18) -0.0125(19) -0.0130(19)
C8 0.0403(19) 0.0415(19) 0.0396(18) -0.0041(15) -0.0112(15) -0.0129(16)
C9 0.042(2) 0.049(2) 0.062(3) -0.008(2) -0.0192(19) -0.0076(18)
C10 0.039(2) 0.065(3) 0.070(3) -0.017(2) -0.005(2) -0.021(2)
C11 0.046(2) 0.085(4) 0.070(3) -0.002(3) -0.006(2) -0.040(3)
C12 0.041(2) 0.066(3) 0.046(2) 0.0099(19) -0.0117(16) -0.030(2)
C13 0.043(2) 0.056(2) 0.0434(19) 0.0046(17) -0.0066(16) -0.0321(18)
C14 0.053(2) 0.075(3) 0.040(2) 0.0057(19) -0.0151(17) -0.038(2)
C15 0.058(3) 0.062(3) 0.040(2) 0.0117(19) -0.0162(19) -0.014(2)
C16 0.073(3) 0.041(2) 0.054(3) 0.0101(19) -0.015(2) -0.020(2)
C17 0.055(2) 0.041(2) 0.045(2) -0.0002(16) -0.0127(18) -0.0200(18)
N1 0.0408(16) 0.0469(18) 0.0431(17) -0.0024(14) -0.0034(13) -0.0247(15)
N2 0.0418(17) 0.0432(17) 0.0405(16) 0.0088(13) -0.0074(13) -0.0188(14)
N3 0.0370(15) 0.0447(17) 0.0392(15) -0.0029(13) -0.0080(12) -0.0206(13)
N4 0.0286(13) 0.0405(15) 0.0352(14) 0.0042(11) -0.0068(11) -0.0174(12)
Pd1 0.03719(16) 0.04150(16) 0.03852(16) 0.00860(10) -0.00985(11) -0.01870(12)
Cl1 0.0528(6) 0.0426(5) 0.0666(7) 0.0091(4) -0.0138(5) -0.0251(5)
O1 0.078(9) 0.066(8) 0.40(4) 0.002(15) -0.062(16) 0.031(7)
O2 0.24(3) 0.20(3) 0.22(2) -0.12(2) -0.07(2) -0.09(2)
O3 0.26(3) 0.24(3) 0.22(2) 0.18(2) -0.09(2) -0.08(2)
O4 0.104(9) 0.085(8) 0.178(16) 0.004(8) -0.006(9) -0.075(8)
Cl2 0.0515(5) 0.0468(5) 0.0415(5) 0.0096(4) -0.0129(4) -0.0233(4)
O5 0.276(10) 0.149(6) 0.076(3) -0.003(4) -0.013(5) -0.161(7)
O6 0.113(4) 0.175(6) 0.050(2) 0.009(3) 0.002(2) -0.072(4)
O7 0.237(9) 0.072(4) 0.137(6) 0.047(4) -0.050(6) -0.050(5)
O8 0.077(4) 0.228(9) 0.170(7) 0.045(6) -0.040(4) -0.073(5)
O4' 0.058(6) 0.20(2) 0.150(15) -0.084(14) -0.021(7) -0.036(9)
O1' 0.45(5) 0.22(3) 0.22(3) 0.18(2) -0.11(3) -0.07(3)
O3' 0.083(9) 0.23(2) 0.134(13) -0.076(13) 0.047(9) -0.105(13)
O2' 0.123(11) 0.052(6) 0.24(2) -0.039(9) 0.010(13) -0.052(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 1.335(6) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.357(6) . ?
C5 C6 1.500(7) . ?
C6 N2 1.481(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.481(6) . ?
C7 C8 1.499(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.352(5) . ?
C8 C9 1.395(6) . ?
C9 C10 1.371(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9300 . ?
C12 N3 1.333(6) . ?
C12 H12 0.9300 . ?
C13 N4 1.339(5) . ?
C13 C14 1.382(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(6) . ?
C16 H16 0.9300 . ?
C17 N4 1.337(5) . ?
C17 H17 0.9300 . ?
N1 Pd1 2.017(3) . ?
N2 Pd1 1.996(3) . ?
N2 H100 1.02(6) . ?
N3 Pd1 2.019(3) . ?
N4 Pd1 2.037(3) . ?
Cl1 O1' 1.175(15) . ?
Cl1 O3 1.305(12) . ?
Cl1 O1 1.329(10) . ?
Cl1 O2 1.329(12) . ?
Cl1 O4 1.351(8) . ?
Cl1 O2' 1.380(14) . ?
Cl1 O3' 1.416(12) . ?
Cl1 O4' 1.419(11) . ?
Cl2 O7 1.375(6) . ?
Cl2 O5 1.382(5) . ?
Cl2 O6 1.391(5) . ?
Cl2 O8 1.396(6) . ?

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 121.8(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.0(5) . . ?
N1 C5 C6 116.1(4) . . ?
C4 C5 C6 122.8(4) . . ?
N2 C6 C5 109.6(4) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 109.7(3) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 C9 119.9(4) . . ?
N3 C8 C7 116.7(4) . . ?
C9 C8 C7 123.3(4) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N3 C12 C11 122.2(5) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N4 C13 C14 121.7(4) . . ?
N4 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N4 C17 C16 121.8(4) . . ?
N4 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C1 N1 C5 119.6(4) . . ?
C1 N1 Pd1 128.5(3) . . ?
C5 N1 Pd1 111.8(3) . . ?
C6 N2 C7 115.2(4) . . ?
C6 N2 Pd1 107.5(3) . . ?
C7 N2 Pd1 108.4(3) . . ?
C6 N2 H100 110(3) . . ?
C7 N2 H100 112(3) . . ?
Pd1 N2 H100 103(3) . . ?
C12 N3 C8 119.6(4) . . ?
C12 N3 Pd1 128.3(3) . . ?
C8 N3 Pd1 112.1(3) . . ?
C17 N4 C13 119.3(3) . . ?
C17 N4 Pd1 122.8(3) . . ?
C13 N4 Pd1 117.9(3) . . ?
N2 Pd1 N1 83.57(15) . . ?
N2 Pd1 N3 83.33(14) . . ?
N1 Pd1 N3 166.78(14) . . ?
N2 Pd1 N4 177.67(14) . . ?
N1 Pd1 N4 95.98(13) . . ?
N3 Pd1 N4 97.05(13) . . ?
O1' Cl1 O3 165(2) . . ?
O1' Cl1 O1 66.0(19) . . ?
O3 Cl1 O1 111.5(10) . . ?
O1' Cl1 O2 83(2) . . ?
O3 Cl1 O2 111.1(10) . . ?
O1 Cl1 O2 109.7(10) . . ?
O1' Cl1 O4 60(2) . . ?
O3 Cl1 O4 108.9(10) . . ?
O1 Cl1 O4 106.5(8) . . ?
O2 Cl1 O4 108.9(10) . . ?
O1' Cl1 O2' 112(2) . . ?
O3 Cl1 O2' 81.6(16) . . ?
O1 Cl1 O2' 123.4(13) . . ?
O4 Cl1 O2' 121.0(10) . . ?
O1' Cl1 O3' 108(2) . . ?
O3 Cl1 O3' 68.6(12) . . ?
O2 Cl1 O3' 124.1(12) . . ?
O4 Cl1 O3' 124.4(10) . . ?
O2' Cl1 O3' 113.7(11) . . ?
O1' Cl1 O4' 116(3) . . ?
O3 Cl1 O4' 52.4(12) . . ?
O1 Cl1 O4' 128.2(12) . . ?
O2 Cl1 O4' 122.1(12) . . ?
O4 Cl1 O4' 56.7(10) . . ?
O2' Cl1 O4' 104.0(12) . . ?
O3' Cl1 O4' 101.9(10) . . ?
O7 Cl2 O5 109.7(5) . . ?
O7 Cl2 O6 114.9(5) . . ?
O5 Cl2 O6 110.5(4) . . ?
O7 Cl2 O8 105.0(6) . . ?
O5 Cl2 O8 109.5(6) . . ?
O6 Cl2 O8 106.9(4) . . ?

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 -0.4(7) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 N1 1.3(7) . . . . ?
C3 C4 C5 C6 178.2(4) . . . . ?
N1 C5 C6 N2 -27.9(6) . . . . ?
C4 C5 C6 N2 155.0(4) . . . . ?
N2 C7 C8 N3 24.7(5) . . . . ?
N2 C7 C8 C9 -159.2(4) . . . . ?
N3 C8 C9 C10 0.2(6) . . . . ?
C7 C8 C9 C10 -175.8(4) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 N3 1.7(8) . . . . ?
N4 C13 C14 C15 -2.9(7) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C17 2.5(8) . . . . ?
C15 C16 C17 N4 -1.6(8) . . . . ?
C2 C1 N1 C5 1.5(7) . . . . ?
C2 C1 N1 Pd1 176.6(3) . . . . ?
C4 C5 N1 C1 -2.0(6) . . . . ?
C6 C5 N1 C1 -179.1(4) . . . . ?
C4 C5 N1 Pd1 -177.8(3) . . . . ?
C6 C5 N1 Pd1 5.0(5) . . . . ?
C5 C6 N2 C7 157.0(4) . . . . ?
C5 C6 N2 Pd1 36.2(4) . . . . ?
C8 C7 N2 C6 -153.9(4) . . . . ?
C8 C7 N2 Pd1 -33.5(4) . . . . ?
C11 C12 N3 C8 -2.6(7) . . . . ?
C11 C12 N3 Pd1 178.6(4) . . . . ?
C9 C8 N3 C12 1.7(6) . . . . ?
C7 C8 N3 C12 177.9(4) . . . . ?
C9 C8 N3 Pd1 -179.4(3) . . . . ?
C7 C8 N3 Pd1 -3.1(4) . . . . ?
C16 C17 N4 C13 -1.5(6) . . . . ?
C16 C17 N4 Pd1 177.3(4) . . . . ?
C14 C13 N4 C17 3.8(6) . . . . ?
C14 C13 N4 Pd1 -175.1(3) . . . . ?
C6 N2 Pd1 N1 -27.3(3) . . . . ?
C7 N2 Pd1 N1 -152.4(3) . . . . ?
C6 N2 Pd1 N3 151.0(3) . . . . ?
C7 N2 Pd1 N3 25.9(3) . . . . ?
C1 N1 Pd1 N2 -162.4(4) . . . . ?
C5 N1 Pd1 N2 13.0(3) . . . . ?
C1 N1 Pd1 N3 -169.8(5) . . . . ?
C5 N1 Pd1 N3 5.6(7) . . . . ?
C1 N1 Pd1 N4 19.9(4) . . . . ?
C5 N1 Pd1 N4 -164.7(3) . . . . ?
C12 N3 Pd1 N2 165.6(4) . . . . ?
C8 N3 Pd1 N2 -13.2(3) . . . . ?
C12 N3 Pd1 N1 173.0(5) . . . . ?
C8 N3 Pd1 N1 -5.8(7) . . . . ?
C12 N3 Pd1 N4 -16.7(4) . . . . ?
C8 N3 Pd1 N4 164.5(3) . . . . ?
C17 N4 Pd1 N1 -106.8(3) . . . . ?
C13 N4 Pd1 N1 72.1(3) . . . . ?
C17 N4 Pd1 N3 75.4(3) . . . . ?
C13 N4 Pd1 N3 -105.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.116