# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Cornelis Elsevier'
_publ_contact_author_email       C.J.ELSEVIER@UVA.NL

_publ_section_title              
;
Synthesis and characterization of Pd(II)-methyl complexes
with N-heterocyclic carbene-amine ligands: resistance to reductive
elimination
;
loop_
_publ_author_name
'Cornelis Elsevier'
'Jwu-Ting Chen.'
'Sandra Y. de Boer'
'Ching-Feng Fu.'
'Lianne M. Jongens'
;
Shiuh-Tzung Liu
;
'Martin Lutz'
'A Spek'
'Stefan Warsink'

# Attachment 'deposit.cif'

data_s4174a
_database_code_depnum_ccdc_archive 'CCDC 726754'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H62 Ag N6, 0.5(Ag2 Cl4)'
_chemical_formula_sum            'C40 H62 Ag2 Cl2 N6'
_chemical_formula_weight         913.60

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'
Ag Ag -0.8971 1.1015 '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'

_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                   11.2826(3)
_cell_length_b                   13.6358(3)
_cell_length_c                   15.4197(4)
_cell_angle_alpha                83.075(1)
_cell_angle_beta                 77.757(1)
_cell_angle_gamma                69.874(1)
_cell_volume                     2173.83(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14968
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   Twinabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33419
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8097
_reflns_number_gt                7103
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       Peakref
_computing_data_reduction        'EvalCCD, Twinabs'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0204P)^2^+3.6139P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8097
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.004
_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
Ag1 Ag 0.73233(2) 0.415907(16) 0.307824(15) 0.02456(6) Uani 1 1 d . . .
N11 N 0.4489(2) 0.48599(17) 0.29883(15) 0.0235(5) Uani 1 1 d . . .
N21 N 0.4961(2) 0.62052(17) 0.31511(15) 0.0231(5) Uani 1 1 d . . .
N31 N 0.6213(2) 0.70692(18) 0.15171(15) 0.0282(5) Uani 1 1 d . . .
C11 C 0.5495(3) 0.5184(2) 0.30039(17) 0.0222(6) Uani 1 1 d . . .
C21 C 0.3346(3) 0.5686(2) 0.31254(19) 0.0281(6) Uani 1 1 d . . .
H21 H 0.2510 0.5660 0.3143 0.034 Uiso 1 1 calc R . .
C31 C 0.3648(3) 0.6527(2) 0.32281(19) 0.0282(6) Uani 1 1 d . . .
H31 H 0.3067 0.7214 0.3334 0.034 Uiso 1 1 calc R . .
C41 C 0.4613(3) 0.3802(2) 0.28387(19) 0.0238(6) Uani 1 1 d . . .
C51 C 0.4776(3) 0.3044(2) 0.35368(19) 0.0261(6) Uani 1 1 d . . .
C61 C 0.4887(3) 0.2036(2) 0.3362(2) 0.0292(6) Uani 1 1 d . . .
H61 H 0.5010 0.1506 0.3826 0.035 Uiso 1 1 calc R . .
C71 C 0.4824(3) 0.1776(2) 0.2537(2) 0.0283(6) Uani 1 1 d . . .
C81 C 0.4678(3) 0.2556(2) 0.18578(19) 0.0279(6) Uani 1 1 d . . .
H81 H 0.4644 0.2388 0.1285 0.033 Uiso 1 1 calc R . .
C91 C 0.4582(3) 0.3573(2) 0.19920(19) 0.0263(6) Uani 1 1 d . . .
C101 C 0.4846(3) 0.3271(2) 0.4455(2) 0.0331(7) Uani 1 1 d . . .
H10A H 0.4287 0.2971 0.4899 0.050 Uiso 1 1 calc R . .
H10B H 0.4565 0.4029 0.4509 0.050 Uiso 1 1 calc R . .
H10C H 0.5733 0.2959 0.4553 0.050 Uiso 1 1 calc R . .
C111 C 0.4922(3) 0.0682(2) 0.2380(2) 0.0381(8) Uani 1 1 d . . .
H11A H 0.4117 0.0558 0.2658 0.057 Uiso 1 1 calc R . .
H11B H 0.5631 0.0180 0.2639 0.057 Uiso 1 1 calc R . .
H11C H 0.5082 0.0594 0.1739 0.057 Uiso 1 1 calc R . .
C121 C 0.4480(3) 0.4387(2) 0.1235(2) 0.0368(7) Uani 1 1 d . . .
H12A H 0.3698 0.4984 0.1388 0.055 Uiso 1 1 calc R . .
H12B H 0.4444 0.4086 0.0699 0.055 Uiso 1 1 calc R . .
H12C H 0.5231 0.4620 0.1126 0.055 Uiso 1 1 calc R . .
C131 C 0.5681(3) 0.6913(2) 0.31640(19) 0.0274(6) Uani 1 1 d . . .
H13A H 0.6577 0.6497 0.3217 0.033 Uiso 1 1 calc R . .
H13B H 0.5294 0.7341 0.3691 0.033 Uiso 1 1 calc R . .
C141 C 0.5683(3) 0.7636(2) 0.23270(19) 0.0297(6) Uani 1 1 d . . .
H14A H 0.4792 0.8093 0.2303 0.036 Uiso 1 1 calc R . .
H14B H 0.6192 0.8090 0.2361 0.036 Uiso 1 1 calc R . .
C151 C 0.5579(3) 0.7547(2) 0.0757(2) 0.0309(7) Uani 1 1 d . . .
H151 H 0.6162 0.7206 0.0214 0.037 Uiso 1 1 calc R . .
C161 C 0.4346(3) 0.7300(2) 0.0856(2) 0.0377(7) Uani 1 1 d . . .
H16A H 0.4538 0.6540 0.0901 0.057 Uiso 1 1 calc R . .
H16B H 0.3943 0.7596 0.0337 0.057 Uiso 1 1 calc R . .
H16C H 0.3759 0.7603 0.1395 0.057 Uiso 1 1 calc R . .
C171 C 0.5302(4) 0.8734(2) 0.0588(2) 0.0423(8) Uani 1 1 d . . .
H17A H 0.4647 0.9102 0.1074 0.063 Uiso 1 1 calc R . .
H17B H 0.4991 0.8959 0.0025 0.063 Uiso 1 1 calc R . .
H17C H 0.6092 0.8897 0.0556 0.063 Uiso 1 1 calc R . .
C181 C 0.7614(3) 0.6641(3) 0.1328(2) 0.0485(9) Uani 1 1 d . . .
H181 H 0.7893 0.6441 0.1917 0.058 Uiso 1 1 calc R . .
C191 C 0.8053(4) 0.5637(4) 0.0841(3) 0.0740(15) Uani 1 1 d . . .
H19A H 0.7644 0.5147 0.1183 0.111 Uiso 1 1 calc R . .
H19B H 0.8988 0.5322 0.0773 0.111 Uiso 1 1 calc R . .
H19C H 0.7809 0.5794 0.0254 0.111 Uiso 1 1 calc R . .
C201 C 0.8286(4) 0.7412(5) 0.0854(3) 0.0854(17) Uani 1 1 d . . .
H20A H 0.8104 0.7582 0.0250 0.128 Uiso 1 1 calc R . .
H20B H 0.9214 0.7095 0.0828 0.128 Uiso 1 1 calc R . .
H20C H 0.7969 0.8052 0.1182 0.128 Uiso 1 1 calc R . .
N12 N 0.9997(2) 0.35268(18) 0.34953(18) 0.0303(6) Uani 1 1 d . . .
N22 N 0.9451(2) 0.21541(18) 0.36495(16) 0.0277(5) Uani 1 1 d . . .
N32 N 0.9536(2) 0.12161(19) 0.20055(16) 0.0291(5) Uani 1 1 d . . .
C12 C 0.9052(3) 0.3169(2) 0.33936(19) 0.0259(6) Uani 1 1 d . . .
C22 C 1.0978(3) 0.2724(2) 0.3807(2) 0.0383(8) Uani 1 1 d . . .
H22 H 1.1745 0.2774 0.3930 0.046 Uiso 1 1 calc R . .
C32 C 1.0635(3) 0.1866(2) 0.3901(2) 0.0374(8) Uani 1 1 d . . .
H32 H 1.1114 0.1188 0.4102 0.045 Uiso 1 1 calc R . .
C42 C 0.9906(3) 0.4609(2) 0.3345(2) 0.0316(7) Uani 1 1 d . . .
C52 C 0.9149(3) 0.5307(2) 0.3997(2) 0.0346(7) Uani 1 1 d . . .
C62 C 0.9060(3) 0.6351(2) 0.3829(3) 0.0411(8) Uani 1 1 d . . .
H62 H 0.8535 0.6843 0.4257 0.049 Uiso 1 1 calc R . .
C72 C 0.9713(3) 0.6694(3) 0.3060(3) 0.0468(9) Uani 1 1 d . . .
C82 C 1.0432(3) 0.5983(3) 0.2424(3) 0.0451(9) Uani 1 1 d . . .
H82 H 1.0871 0.6220 0.1889 0.054 Uiso 1 1 calc R . .
C92 C 1.0534(3) 0.4928(3) 0.2543(2) 0.0371(7) Uani 1 1 d . . .
C102 C 0.8441(3) 0.4945(3) 0.4844(2) 0.0417(8) Uani 1 1 d . . .
H10D H 0.7683 0.4827 0.4724 0.063 Uiso 1 1 calc R . .
H10E H 0.8170 0.5481 0.5282 0.063 Uiso 1 1 calc R . .
H10F H 0.9007 0.4292 0.5078 0.063 Uiso 1 1 calc R . .
C112 C 0.9643(4) 0.7827(3) 0.2920(4) 0.0680(13) Uani 1 1 d . . .
H11D H 0.8758 0.8276 0.3119 0.102 Uiso 1 1 calc R . .
H11E H 0.9916 0.7987 0.2288 0.102 Uiso 1 1 calc R . .
H11F H 1.0209 0.7954 0.3264 0.102 Uiso 1 1 calc R . .
C122 C 1.1248(3) 0.4173(3) 0.1829(3) 0.0511(9) Uani 1 1 d . . .
H12D H 1.1930 0.3600 0.2056 0.077 Uiso 1 1 calc R . .
H12E H 1.1628 0.4536 0.1316 0.077 Uiso 1 1 calc R . .
H12F H 1.0654 0.3891 0.1647 0.077 Uiso 1 1 calc R . .
C132 C 0.8763(3) 0.1430(2) 0.3618(2) 0.0301(6) Uani 1 1 d . . .
H13C H 0.7880 0.1833 0.3524 0.036 Uiso 1 1 calc R . .
H13D H 0.8700 0.1027 0.4195 0.036 Uiso 1 1 calc R . .
C142 C 0.9436(3) 0.0675(2) 0.2876(2) 0.0301(6) Uani 1 1 d . . .
H14C H 1.0307 0.0256 0.2982 0.036 Uiso 1 1 calc R . .
H14D H 0.8953 0.0188 0.2886 0.036 Uiso 1 1 calc R . .
C152 C 1.0752(3) 0.0772(2) 0.1385(2) 0.0355(7) Uani 1 1 d . . .
H152 H 1.0607 0.1068 0.0776 0.043 Uiso 1 1 calc R . .
C162 C 1.1779(3) 0.1140(3) 0.1601(3) 0.0499(9) Uani 1 1 d . . .
H16D H 1.1469 0.1905 0.1606 0.075 Uiso 1 1 calc R . .
H16E H 1.2559 0.0911 0.1150 0.075 Uiso 1 1 calc R . .
H16F H 1.1971 0.0841 0.2186 0.075 Uiso 1 1 calc R . .
C172 C 1.1249(4) -0.0416(3) 0.1348(2) 0.0492(9) Uani 1 1 d . . .
H17D H 1.1489 -0.0732 0.1918 0.074 Uiso 1 1 calc R . .
H17E H 1.2002 -0.0624 0.0873 0.074 Uiso 1 1 calc R . .
H17F H 1.0576 -0.0655 0.1230 0.074 Uiso 1 1 calc R . .
C182 C 0.8360(3) 0.1538(3) 0.1631(2) 0.0364(7) Uani 1 1 d . . .
H182 H 0.7628 0.1763 0.2140 0.044 Uiso 1 1 calc R . .
C192 C 0.8277(4) 0.2495(3) 0.0993(3) 0.0520(10) Uani 1 1 d . . .
H19D H 0.8426 0.3034 0.1281 0.078 Uiso 1 1 calc R . .
H19E H 0.7423 0.2769 0.0833 0.078 Uiso 1 1 calc R . .
H19F H 0.8929 0.2297 0.0456 0.078 Uiso 1 1 calc R . .
C202 C 0.8141(4) 0.0677(3) 0.1199(3) 0.0503(9) Uani 1 1 d . . .
H20D H 0.8817 0.0451 0.0678 0.075 Uiso 1 1 calc R . .
H20E H 0.7302 0.0948 0.1015 0.075 Uiso 1 1 calc R . .
H20F H 0.8163 0.0081 0.1627 0.075 Uiso 1 1 calc R . .
Ag2 Ag 0.62069(3) 0.02635(2) 0.53784(2) 0.05358(10) Uani 1 1 d . . .
Cl1 Cl 0.36515(8) 0.10286(6) 0.56669(6) 0.0447(2) Uani 1 1 d . . .
Cl2 Cl 0.74732(8) 0.08788(6) 0.60916(6) 0.03916(19) 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
Ag1 0.02210(11) 0.02015(11) 0.03219(12) -0.00146(8) -0.00905(8) -0.00542(8)
N11 0.0239(12) 0.0184(11) 0.0282(13) -0.0010(9) -0.0075(10) -0.0054(9)
N21 0.0275(13) 0.0200(11) 0.0220(12) -0.0018(9) -0.0064(10) -0.0067(10)
N31 0.0334(14) 0.0248(12) 0.0228(12) 0.0004(10) -0.0053(10) -0.0055(10)
C11 0.0253(14) 0.0194(13) 0.0212(14) 0.0008(11) -0.0080(11) -0.0049(11)
C21 0.0227(14) 0.0243(14) 0.0333(16) -0.0033(12) -0.0065(12) -0.0013(12)
C31 0.0287(15) 0.0207(14) 0.0299(16) -0.0041(12) -0.0072(12) 0.0005(12)
C41 0.0182(13) 0.0194(13) 0.0335(16) -0.0024(11) -0.0056(11) -0.0051(11)
C51 0.0248(15) 0.0263(14) 0.0265(15) 0.0007(12) -0.0061(12) -0.0075(12)
C61 0.0336(16) 0.0247(14) 0.0303(16) 0.0039(12) -0.0078(13) -0.0117(12)
C71 0.0279(15) 0.0248(14) 0.0339(16) -0.0019(12) -0.0060(12) -0.0104(12)
C81 0.0327(16) 0.0273(15) 0.0268(15) -0.0040(12) -0.0102(12) -0.0101(12)
C91 0.0256(15) 0.0253(14) 0.0282(15) 0.0026(12) -0.0074(12) -0.0085(12)
C101 0.0407(18) 0.0313(16) 0.0278(16) -0.0006(13) -0.0091(13) -0.0110(14)
C111 0.053(2) 0.0266(16) 0.0414(19) 0.0002(14) -0.0121(16) -0.0195(15)
C121 0.052(2) 0.0283(16) 0.0335(17) 0.0029(13) -0.0145(15) -0.0157(15)
C131 0.0379(17) 0.0229(14) 0.0254(15) -0.0024(11) -0.0105(12) -0.0117(12)
C141 0.0412(18) 0.0223(14) 0.0295(16) 0.0007(12) -0.0111(13) -0.0134(13)
C151 0.0420(18) 0.0222(14) 0.0265(15) 0.0003(12) -0.0087(13) -0.0068(13)
C161 0.047(2) 0.0324(17) 0.0346(17) 0.0000(14) -0.0158(15) -0.0104(15)
C171 0.064(2) 0.0260(16) 0.0357(18) 0.0086(13) -0.0147(16) -0.0134(16)
C181 0.0336(19) 0.063(2) 0.0380(19) 0.0104(17) -0.0042(15) -0.0072(17)
C191 0.056(3) 0.075(3) 0.047(2) -0.002(2) 0.005(2) 0.025(2)
C201 0.046(3) 0.134(5) 0.074(3) 0.038(3) -0.012(2) -0.042(3)
N12 0.0229(13) 0.0244(12) 0.0442(15) -0.0064(11) -0.0125(11) -0.0031(10)
N22 0.0262(13) 0.0218(12) 0.0323(13) -0.0061(10) -0.0072(10) -0.0018(10)
N32 0.0253(13) 0.0292(13) 0.0291(13) -0.0031(10) -0.0037(10) -0.0047(10)
C12 0.0240(15) 0.0223(14) 0.0309(15) -0.0057(12) -0.0068(12) -0.0045(12)
C22 0.0277(16) 0.0324(17) 0.053(2) -0.0125(15) -0.0192(15) 0.0025(13)
C32 0.0348(17) 0.0281(16) 0.0455(19) -0.0080(14) -0.0186(15) 0.0030(13)
C42 0.0200(14) 0.0242(15) 0.054(2) -0.0068(14) -0.0146(14) -0.0050(12)
C52 0.0260(16) 0.0290(16) 0.053(2) -0.0088(14) -0.0182(14) -0.0055(13)
C62 0.0347(18) 0.0282(16) 0.063(2) -0.0131(16) -0.0191(17) -0.0043(14)
C72 0.0338(18) 0.0290(17) 0.083(3) -0.0019(18) -0.0229(19) -0.0101(15)
C82 0.0297(18) 0.043(2) 0.067(2) 0.0062(18) -0.0134(17) -0.0189(15)
C92 0.0189(15) 0.0381(18) 0.056(2) -0.0070(15) -0.0101(14) -0.0079(13)
C102 0.0412(19) 0.0370(18) 0.046(2) -0.0121(15) -0.0104(16) -0.0065(15)
C112 0.059(3) 0.036(2) 0.114(4) 0.004(2) -0.020(3) -0.0211(19)
C122 0.0343(19) 0.056(2) 0.059(2) -0.0111(19) 0.0019(17) -0.0121(17)
C132 0.0335(16) 0.0232(14) 0.0314(16) -0.0011(12) -0.0032(13) -0.0083(12)
C142 0.0333(16) 0.0221(14) 0.0331(16) -0.0039(12) -0.0057(13) -0.0064(12)
C152 0.0302(17) 0.0385(17) 0.0317(17) -0.0046(14) -0.0019(13) -0.0049(14)
C162 0.0322(19) 0.066(2) 0.049(2) -0.0035(19) -0.0021(16) -0.0162(18)
C172 0.045(2) 0.043(2) 0.045(2) -0.0136(16) 0.0005(16) 0.0023(17)
C182 0.0279(16) 0.0400(18) 0.0360(18) -0.0069(14) -0.0045(13) -0.0039(14)
C192 0.047(2) 0.051(2) 0.049(2) 0.0055(17) -0.0175(18) -0.0026(18)
C202 0.044(2) 0.064(2) 0.049(2) -0.0129(19) -0.0125(17) -0.0199(19)
Ag2 0.0713(2) 0.05139(18) 0.05602(19) 0.01913(14) -0.03200(16) -0.03801(16)
Cl1 0.0403(5) 0.0361(4) 0.0521(5) -0.0087(4) -0.0037(4) -0.0062(4)
Cl2 0.0408(4) 0.0257(4) 0.0495(5) -0.0083(3) -0.0120(4) -0.0048(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
Ag1 C12 2.072(3) . ?
Ag1 C11 2.073(3) . ?
N11 C11 1.358(4) . ?
N11 C21 1.385(3) . ?
N11 C41 1.442(3) . ?
N21 C11 1.340(3) . ?
N21 C31 1.375(4) . ?
N21 C131 1.464(4) . ?
N31 C141 1.453(4) . ?
N31 C181 1.461(4) . ?
N31 C151 1.470(4) . ?
C21 C31 1.339(4) . ?
C21 H21 0.9500 . ?
C31 H31 0.9500 . ?
C41 C91 1.389(4) . ?
C41 C51 1.395(4) . ?
C51 C61 1.391(4) . ?
C51 C101 1.509(4) . ?
C61 C71 1.382(4) . ?
C61 H61 0.9500 . ?
C71 C81 1.393(4) . ?
C71 C111 1.504(4) . ?
C81 C91 1.390(4) . ?
C81 H81 0.9500 . ?
C91 C121 1.504(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C131 C141 1.527(4) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C151 C161 1.515(5) . ?
C151 C171 1.539(4) . ?
C151 H151 1.0000 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C181 C191 1.519(6) . ?
C181 C201 1.530(6) . ?
C181 H181 1.0000 . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
N12 C12 1.359(4) . ?
N12 C22 1.385(4) . ?
N12 C42 1.437(4) . ?
N22 C12 1.338(4) . ?
N22 C32 1.382(4) . ?
N22 C132 1.461(4) . ?
N32 C142 1.454(4) . ?
N32 C182 1.466(4) . ?
N32 C152 1.475(4) . ?
C22 C32 1.337(5) . ?
C22 H22 0.9500 . ?
C32 H32 0.9500 . ?
C42 C92 1.390(5) . ?
C42 C52 1.398(4) . ?
C52 C62 1.388(4) . ?
C52 C102 1.503(5) . ?
C62 C72 1.379(5) . ?
C62 H62 0.9500 . ?
C72 C82 1.382(5) . ?
C72 C112 1.511(5) . ?
C82 C92 1.396(5) . ?
C82 H82 0.9500 . ?
C92 C122 1.499(5) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C132 C142 1.524(4) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C152 C162 1.520(5) . ?
C152 C172 1.525(5) . ?
C152 H152 1.0000 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C182 C192 1.524(5) . ?
C182 C202 1.530(5) . ?
C182 H182 1.0000 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
Ag2 Cl2 2.3808(9) . ?
Ag2 Cl1 2.4718(9) 2_656 ?
Ag2 Cl1 2.6640(9) . ?
Cl1 Ag2 2.4719(9) 2_656 ?

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
C12 Ag1 C11 169.80(11) . . ?
C11 N11 C21 110.5(2) . . ?
C11 N11 C41 124.1(2) . . ?
C21 N11 C41 125.3(2) . . ?
C11 N21 C31 111.5(2) . . ?
C11 N21 C131 124.6(2) . . ?
C31 N21 C131 123.7(2) . . ?
C141 N31 C181 114.5(3) . . ?
C141 N31 C151 115.1(2) . . ?
C181 N31 C151 116.6(2) . . ?
N21 C11 N11 104.5(2) . . ?
N21 C11 Ag1 130.9(2) . . ?
N11 C11 Ag1 123.03(18) . . ?
C31 C21 N11 106.6(3) . . ?
C31 C21 H21 126.7 . . ?
N11 C21 H21 126.7 . . ?
C21 C31 N21 106.8(2) . . ?
C21 C31 H31 126.6 . . ?
N21 C31 H31 126.6 . . ?
C91 C41 C51 122.2(3) . . ?
C91 C41 N11 118.3(2) . . ?
C51 C41 N11 119.5(2) . . ?
C61 C51 C41 117.5(3) . . ?
C61 C51 C101 119.5(3) . . ?
C41 C51 C101 123.0(3) . . ?
C71 C61 C51 122.5(3) . . ?
C71 C61 H61 118.8 . . ?
C51 C61 H61 118.8 . . ?
C61 C71 C81 118.0(3) . . ?
C61 C71 C111 120.9(3) . . ?
C81 C71 C111 121.2(3) . . ?
C91 C81 C71 122.0(3) . . ?
C91 C81 H81 119.0 . . ?
C71 C81 H81 119.0 . . ?
C41 C91 C81 117.9(3) . . ?
C41 C91 C121 121.4(3) . . ?
C81 C91 C121 120.7(3) . . ?
C51 C101 H10A 109.5 . . ?
C51 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C51 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C71 C111 H11A 109.5 . . ?
C71 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C71 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C91 C121 H12A 109.5 . . ?
C91 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C91 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
N21 C131 C141 111.9(2) . . ?
N21 C131 H13A 109.2 . . ?
C141 C131 H13A 109.2 . . ?
N21 C131 H13B 109.2 . . ?
C141 C131 H13B 109.2 . . ?
H13A C131 H13B 107.9 . . ?
N31 C141 C131 112.8(2) . . ?
N31 C141 H14A 109.0 . . ?
C131 C141 H14A 109.0 . . ?
N31 C141 H14B 109.0 . . ?
C131 C141 H14B 109.0 . . ?
H14A C141 H14B 107.8 . . ?
N31 C151 C161 109.7(2) . . ?
N31 C151 C171 115.8(3) . . ?
C161 C151 C171 109.6(3) . . ?
N31 C151 H151 107.1 . . ?
C161 C151 H151 107.1 . . ?
C171 C151 H151 107.1 . . ?
C151 C161 H16A 109.5 . . ?
C151 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C151 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C151 C171 H17A 109.5 . . ?
C151 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C151 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
N31 C181 C191 110.4(3) . . ?
N31 C181 C201 114.8(3) . . ?
C191 C181 C201 111.9(4) . . ?
N31 C181 H181 106.4 . . ?
C191 C181 H181 106.4 . . ?
C201 C181 H181 106.4 . . ?
C181 C191 H19A 109.5 . . ?
C181 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C181 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C181 C201 H20A 109.5 . . ?
C181 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C181 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C12 N12 C22 110.5(2) . . ?
C12 N12 C42 122.7(2) . . ?
C22 N12 C42 126.6(3) . . ?
C12 N22 C32 111.1(3) . . ?
C12 N22 C132 124.5(2) . . ?
C32 N22 C132 124.3(2) . . ?
C142 N32 C182 114.1(2) . . ?
C142 N32 C152 115.3(2) . . ?
C182 N32 C152 116.3(2) . . ?
N22 C12 N12 104.8(2) . . ?
N22 C12 Ag1 132.2(2) . . ?
N12 C12 Ag1 122.38(19) . . ?
C32 C22 N12 106.6(3) . . ?
C32 C22 H22 126.7 . . ?
N12 C22 H22 126.7 . . ?
C22 C32 N22 107.0(3) . . ?
C22 C32 H32 126.5 . . ?
N22 C32 H32 126.5 . . ?
C92 C42 C52 122.5(3) . . ?
C92 C42 N12 118.7(3) . . ?
C52 C42 N12 118.7(3) . . ?
C62 C52 C42 117.6(3) . . ?
C62 C52 C102 121.2(3) . . ?
C42 C52 C102 121.3(3) . . ?
C72 C62 C52 121.8(3) . . ?
C72 C62 H62 119.1 . . ?
C52 C62 H62 119.1 . . ?
C62 C72 C82 118.8(3) . . ?
C62 C72 C112 120.3(4) . . ?
C82 C72 C112 120.9(4) . . ?
C72 C82 C92 122.1(4) . . ?
C72 C82 H82 119.0 . . ?
C92 C82 H82 119.0 . . ?
C42 C92 C82 117.1(3) . . ?
C42 C92 C122 121.1(3) . . ?
C82 C92 C122 121.8(3) . . ?
C52 C102 H10D 109.5 . . ?
C52 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C52 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C72 C112 H11D 109.5 . . ?
C72 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C72 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C92 C122 H12D 109.5 . . ?
C92 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C92 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
N22 C132 C142 111.7(2) . . ?
N22 C132 H13C 109.3 . . ?
C142 C132 H13C 109.3 . . ?
N22 C132 H13D 109.3 . . ?
C142 C132 H13D 109.3 . . ?
H13C C132 H13D 107.9 . . ?
N32 C142 C132 112.2(2) . . ?
N32 C142 H14C 109.2 . . ?
C132 C142 H14C 109.2 . . ?
N32 C142 H14D 109.2 . . ?
C132 C142 H14D 109.2 . . ?
H14C C142 H14D 107.9 . . ?
N32 C152 C162 109.4(3) . . ?
N32 C152 C172 115.9(3) . . ?
C162 C152 C172 109.5(3) . . ?
N32 C152 H152 107.2 . . ?
C162 C152 H152 107.2 . . ?
C172 C152 H152 107.2 . . ?
C152 C162 H16D 109.5 . . ?
C152 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C152 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C152 C172 H17D 109.5 . . ?
C152 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C152 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
N32 C182 C192 111.0(3) . . ?
N32 C182 C202 115.3(3) . . ?
C192 C182 C202 110.8(3) . . ?
N32 C182 H182 106.4 . . ?
C192 C182 H182 106.4 . . ?
C202 C182 H182 106.4 . . ?
C182 C192 H19D 109.5 . . ?
C182 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C182 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C182 C202 H20D 109.5 . . ?
C182 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C182 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
Cl2 Ag2 Cl1 142.85(3) . 2_656 ?
Cl2 Ag2 Cl1 122.72(3) . . ?
Cl1 Ag2 Cl1 94.42(3) 2_656 . ?
Ag2 Cl1 Ag2 85.58(3) 2_656 . ?

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
C31 N21 C11 N11 0.0(3) . . . . ?
C131 N21 C11 N11 -175.7(2) . . . . ?
C31 N21 C11 Ag1 -165.9(2) . . . . ?
C131 N21 C11 Ag1 18.3(4) . . . . ?
C21 N11 C11 N21 0.0(3) . . . . ?
C41 N11 C11 N21 179.4(2) . . . . ?
C21 N11 C11 Ag1 167.43(19) . . . . ?
C41 N11 C11 Ag1 -13.2(4) . . . . ?
C12 Ag1 C11 N21 68.5(7) . . . . ?
C12 Ag1 C11 N11 -95.3(6) . . . . ?
C11 N11 C21 C31 -0.1(3) . . . . ?
C41 N11 C21 C31 -179.4(3) . . . . ?
N11 C21 C31 N21 0.1(3) . . . . ?
C11 N21 C31 C21 -0.1(3) . . . . ?
C131 N21 C31 C21 175.7(2) . . . . ?
C11 N11 C41 C91 -99.2(3) . . . . ?
C21 N11 C41 C91 80.0(4) . . . . ?
C11 N11 C41 C51 79.9(4) . . . . ?
C21 N11 C41 C51 -100.9(3) . . . . ?
C91 C41 C51 C61 -1.1(4) . . . . ?
N11 C41 C51 C61 179.8(2) . . . . ?
C91 C41 C51 C101 178.4(3) . . . . ?
N11 C41 C51 C101 -0.7(4) . . . . ?
C41 C51 C61 C71 -0.9(4) . . . . ?
C101 C51 C61 C71 179.7(3) . . . . ?
C51 C61 C71 C81 1.7(5) . . . . ?
C51 C61 C71 C111 -178.8(3) . . . . ?
C61 C71 C81 C91 -0.7(4) . . . . ?
C111 C71 C81 C91 179.8(3) . . . . ?
C51 C41 C91 C81 2.0(4) . . . . ?
N11 C41 C91 C81 -178.9(2) . . . . ?
C51 C41 C91 C121 -176.5(3) . . . . ?
N11 C41 C91 C121 2.6(4) . . . . ?
C71 C81 C91 C41 -1.1(4) . . . . ?
C71 C81 C91 C121 177.4(3) . . . . ?
C11 N21 C131 C141 105.5(3) . . . . ?
C31 N21 C131 C141 -69.8(3) . . . . ?
C181 N31 C141 C131 -77.8(3) . . . . ?
C151 N31 C141 C131 143.0(3) . . . . ?
N21 C131 C141 N31 -57.7(3) . . . . ?
C141 N31 C151 C161 -79.2(3) . . . . ?
C181 N31 C151 C161 142.5(3) . . . . ?
C141 N31 C151 C171 45.5(4) . . . . ?
C181 N31 C151 C171 -92.8(3) . . . . ?
C141 N31 C181 C191 148.7(3) . . . . ?
C151 N31 C181 C191 -72.7(4) . . . . ?
C141 N31 C181 C201 -83.7(4) . . . . ?
C151 N31 C181 C201 54.9(4) . . . . ?
C32 N22 C12 N12 -0.6(3) . . . . ?
C132 N22 C12 N12 -177.2(3) . . . . ?
C32 N22 C12 Ag1 -171.9(2) . . . . ?
C132 N22 C12 Ag1 11.5(4) . . . . ?
C22 N12 C12 N22 0.5(3) . . . . ?
C42 N12 C12 N22 -175.9(3) . . . . ?
C22 N12 C12 Ag1 172.9(2) . . . . ?
C42 N12 C12 Ag1 -3.5(4) . . . . ?
C11 Ag1 C12 N22 85.5(7) . . . . ?
C11 Ag1 C12 N12 -84.5(7) . . . . ?
C12 N12 C22 C32 -0.2(4) . . . . ?
C42 N12 C22 C32 176.0(3) . . . . ?
N12 C22 C32 N22 -0.2(4) . . . . ?
C12 N22 C32 C22 0.6(4) . . . . ?
C132 N22 C32 C22 177.2(3) . . . . ?
C12 N12 C42 C92 -99.9(3) . . . . ?
C22 N12 C42 C92 84.3(4) . . . . ?
C12 N12 C42 C52 77.6(4) . . . . ?
C22 N12 C42 C52 -98.1(4) . . . . ?
C92 C42 C52 C62 -1.5(4) . . . . ?
N12 C42 C52 C62 -178.9(3) . . . . ?
C92 C42 C52 C102 177.6(3) . . . . ?
N12 C42 C52 C102 0.1(4) . . . . ?
C42 C52 C62 C72 -1.5(5) . . . . ?
C102 C52 C62 C72 179.4(3) . . . . ?
C52 C62 C72 C82 2.7(5) . . . . ?
C52 C62 C72 C112 -177.1(3) . . . . ?
C62 C72 C82 C92 -1.1(5) . . . . ?
C112 C72 C82 C92 178.7(3) . . . . ?
C52 C42 C92 C82 3.0(4) . . . . ?
N12 C42 C92 C82 -179.5(3) . . . . ?
C52 C42 C92 C122 -174.9(3) . . . . ?
N12 C42 C92 C122 2.5(4) . . . . ?
C72 C82 C92 C42 -1.7(5) . . . . ?
C72 C82 C92 C122 176.2(3) . . . . ?
C12 N22 C132 C142 107.3(3) . . . . ?
C32 N22 C132 C142 -68.9(4) . . . . ?
C182 N32 C142 C132 -80.3(3) . . . . ?
C152 N32 C142 C132 141.2(3) . . . . ?
N22 C132 C142 N32 -60.2(3) . . . . ?
C142 N32 C152 C162 -80.3(3) . . . . ?
C182 N32 C152 C162 142.2(3) . . . . ?
C142 N32 C152 C172 44.1(4) . . . . ?
C182 N32 C152 C172 -93.4(3) . . . . ?
C142 N32 C182 C192 152.8(3) . . . . ?
C152 N32 C182 C192 -69.2(3) . . . . ?
C142 N32 C182 C202 -80.2(3) . . . . ?
C152 N32 C182 C202 57.8(4) . . . . ?
Cl2 Ag2 Cl1 Ag2 -178.87(3) . . . 2_656 ?
Cl1 Ag2 Cl1 Ag2 0.0 2_656 . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.263
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.074

#===END

data_s3895a
_database_code_depnum_ccdc_archive 'CCDC 726755'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H26 Cl N3 Pd'
_chemical_formula_sum            'C17 H26 Cl N3 Pd'
_chemical_formula_weight         414.26

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   13.1723(1)
_cell_length_b                   11.1113(2)
_cell_length_c                   14.7333(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.8193(6)
_cell_angle_gamma                90.00
_cell_volume                     1832.31(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    43818
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18520
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         27.44
_reflns_number_total             4158
_reflns_number_gt                3450
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       HKL2000
_computing_data_reduction        'HKL2000, denzox, sadabs'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0286P)^2^+1.1636P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4158
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Pd1 Pd 0.571226(15) 0.360515(16) 0.415321(13) 0.02015(7) Uani 1 1 d . . .
Cl1 Cl 0.45745(5) 0.41215(6) 0.23100(5) 0.03028(14) Uani 1 1 d . . .
N1 N 0.78856(18) 0.29411(19) 0.63794(15) 0.0258(4) Uani 1 1 d . . .
N2 N 0.62339(18) 0.31293(19) 0.63247(15) 0.0255(4) Uani 1 1 d . . .
N3 N 0.41100(17) 0.26487(18) 0.39904(16) 0.0241(4) Uani 1 1 d . . .
C1 C 0.6701(2) 0.3210(2) 0.57024(19) 0.0232(5) Uani 1 1 d . . .
C2 C 0.7082(2) 0.2801(3) 0.7363(2) 0.0345(6) Uani 1 1 d . . .
H2 H 0.6956 0.2683 0.7936 0.041 Uiso 1 1 calc R . .
C3 C 0.8124(2) 0.2681(3) 0.7400(2) 0.0343(6) Uani 1 1 d . . .
H3 H 0.8875 0.2462 0.8005 0.041 Uiso 1 1 calc R . .
C4 C 0.4945(2) 0.3198(2) 0.5902(2) 0.0279(5) Uani 1 1 d . . .
H4A H 0.4644 0.4010 0.5603 0.034 Uiso 1 1 calc R . .
H4B H 0.4795 0.3057 0.6484 0.034 Uiso 1 1 calc R . .
C5 C 0.4296(2) 0.2256(2) 0.5035(2) 0.0278(5) Uani 1 1 d . . .
H5A H 0.4764 0.1501 0.5260 0.033 Uiso 1 1 calc R . .
H5B H 0.3510 0.2088 0.4946 0.033 Uiso 1 1 calc R . .
C6 C 0.3059(2) 0.3471(2) 0.3465(2) 0.0323(6) Uani 1 1 d . . .
H6A H 0.2344 0.3035 0.3324 0.048 Uiso 1 1 calc R . .
H6B H 0.2946 0.3763 0.2790 0.048 Uiso 1 1 calc R . .
H6C H 0.3198 0.4156 0.3936 0.048 Uiso 1 1 calc R . .
C7 C 0.3845(2) 0.1575(2) 0.3298(2) 0.0335(6) Uani 1 1 d . . .
H7A H 0.4548 0.1049 0.3612 0.050 Uiso 1 1 calc R . .
H7B H 0.3646 0.1833 0.2586 0.050 Uiso 1 1 calc R . .
H7C H 0.3168 0.1136 0.3239 0.050 Uiso 1 1 calc R . .
C8 C 0.8764(2) 0.2781(2) 0.60805(18) 0.0246(5) Uani 1 1 d . . .
C9 C 0.8649(2) 0.1791(2) 0.54506(19) 0.0254(5) Uani 1 1 d . . .
C10 C 0.9491(2) 0.1662(2) 0.5153(2) 0.0296(6) Uani 1 1 d . . .
H10 H 0.9432 0.0993 0.4726 0.036 Uiso 1 1 calc R . .
C11 C 1.0416(2) 0.2489(2) 0.5466(2) 0.0301(6) Uani 1 1 d . . .
C12 C 1.0500(2) 0.3460(2) 0.6101(2) 0.0297(6) Uani 1 1 d . . .
H12 H 1.1126 0.4027 0.6318 0.036 Uiso 1 1 calc R . .
C13 C 0.9687(2) 0.3621(2) 0.6428(2) 0.0280(5) Uani 1 1 d . . .
C14 C 0.7646(2) 0.0885(3) 0.5082(2) 0.0332(6) Uani 1 1 d . . .
H14A H 0.6888 0.1256 0.4545 0.050 Uiso 1 1 calc R . .
H14B H 0.7596 0.0626 0.5693 0.050 Uiso 1 1 calc R . .
H14C H 0.7805 0.0185 0.4770 0.050 Uiso 1 1 calc R . .
C15 C 0.9800(2) 0.4696(3) 0.7109(2) 0.0382(7) Uani 1 1 d . . .
H15A H 1.0402 0.5252 0.7153 0.057 Uiso 1 1 calc R . .
H15B H 1.0042 0.4422 0.7828 0.057 Uiso 1 1 calc R . .
H15C H 0.9028 0.5109 0.6786 0.057 Uiso 1 1 calc R . .
C16 C 1.1319(2) 0.2337(3) 0.5131(2) 0.0397(7) Uani 1 1 d . . .
H16A H 1.1492 0.3124 0.4941 0.060 Uiso 1 1 calc R . .
H16B H 1.0992 0.1799 0.4513 0.060 Uiso 1 1 calc R . .
H16C H 1.2058 0.1992 0.5724 0.060 Uiso 1 1 calc R . .
C17 C 0.7096(2) 0.4565(2) 0.4259(2) 0.0253(5) Uani 1 1 d . . .
H17A H 0.7577 0.4916 0.4974 0.038 Uiso 1 1 calc R . .
H17B H 0.6778 0.5209 0.3724 0.038 Uiso 1 1 calc R . .
H17C H 0.7597 0.4029 0.4128 0.038 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.01939(10) 0.02132(11) 0.01870(10) 0.00036(7) 0.00933(8) 0.00153(7)
Cl1 0.0298(3) 0.0358(4) 0.0203(3) 0.0034(3) 0.0099(3) 0.0026(3)
N1 0.0231(10) 0.0297(12) 0.0194(10) 0.0001(8) 0.0076(9) 0.0011(9)
N2 0.0274(11) 0.0270(11) 0.0213(10) -0.0004(9) 0.0124(9) -0.0002(9)
N3 0.0211(10) 0.0248(11) 0.0261(10) -0.0035(8) 0.0122(9) -0.0012(9)
C1 0.0264(12) 0.0201(12) 0.0221(12) -0.0020(10) 0.0120(10) -0.0012(10)
C2 0.0407(15) 0.0405(16) 0.0218(13) 0.0022(11) 0.0161(12) 0.0024(13)
C3 0.0316(14) 0.0425(17) 0.0197(12) 0.0019(11) 0.0073(11) 0.0049(13)
C4 0.0292(13) 0.0314(14) 0.0283(13) 0.0000(11) 0.0186(11) 0.0007(11)
C5 0.0258(13) 0.0287(14) 0.0319(13) 0.0011(11) 0.0173(11) -0.0013(11)
C6 0.0217(12) 0.0387(16) 0.0332(14) 0.0012(12) 0.0122(11) 0.0059(12)
C7 0.0305(14) 0.0356(16) 0.0342(14) -0.0103(12) 0.0170(12) -0.0077(12)
C8 0.0181(11) 0.0298(14) 0.0186(11) 0.0028(10) 0.0048(10) 0.0043(10)
C9 0.0207(12) 0.0247(13) 0.0218(12) 0.0043(10) 0.0051(10) 0.0035(10)
C10 0.0269(13) 0.0290(14) 0.0246(13) 0.0001(10) 0.0078(11) 0.0068(11)
C11 0.0221(12) 0.0334(15) 0.0285(13) 0.0044(11) 0.0092(11) 0.0067(11)
C12 0.0177(11) 0.0282(14) 0.0329(14) 0.0009(11) 0.0062(11) -0.0009(10)
C13 0.0197(12) 0.0273(14) 0.0260(13) -0.0013(10) 0.0045(10) 0.0023(10)
C14 0.0306(14) 0.0264(14) 0.0362(15) -0.0045(12) 0.0133(12) -0.0027(12)
C15 0.0305(14) 0.0372(17) 0.0370(16) -0.0117(13) 0.0110(13) -0.0045(13)
C16 0.0307(14) 0.0443(18) 0.0438(17) 0.0003(14) 0.0194(14) 0.0061(13)
C17 0.0237(12) 0.0269(14) 0.0263(12) 0.0018(10) 0.0138(11) -0.0013(10)

_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 1.991(2) . ?
Pd1 C17 2.046(2) . ?
Pd1 N3 2.2600(19) . ?
Pd1 Cl1 2.3787(6) . ?
N1 C1 1.370(3) . ?
N1 C3 1.394(3) . ?
N1 C8 1.450(3) . ?
N2 C1 1.350(3) . ?
N2 C2 1.386(3) . ?
N2 C4 1.470(3) . ?
N3 C7 1.487(3) . ?
N3 C6 1.490(3) . ?
N3 C5 1.490(3) . ?
C2 C3 1.351(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.519(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.395(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.399(4) . ?
C9 C14 1.516(4) . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 C16 1.518(4) . ?
C12 C13 1.398(4) . ?
C12 H12 0.9500 . ?
C13 C15 1.516(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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 C17 90.54(10) . . ?
C1 Pd1 N3 91.61(9) . . ?
C17 Pd1 N3 176.39(9) . . ?
C1 Pd1 Cl1 178.26(7) . . ?
C17 Pd1 Cl1 87.76(7) . . ?
N3 Pd1 Cl1 90.07(5) . . ?
C1 N1 C3 110.7(2) . . ?
C1 N1 C8 126.18(19) . . ?
C3 N1 C8 122.7(2) . . ?
C1 N2 C2 112.1(2) . . ?
C1 N2 C4 123.2(2) . . ?
C2 N2 C4 124.1(2) . . ?
C7 N3 C6 108.5(2) . . ?
C7 N3 C5 109.0(2) . . ?
C6 N3 C5 108.50(19) . . ?
C7 N3 Pd1 108.54(14) . . ?
C6 N3 Pd1 109.06(15) . . ?
C5 N3 Pd1 113.09(14) . . ?
N2 C1 N1 104.1(2) . . ?
N2 C1 Pd1 122.41(17) . . ?
N1 C1 Pd1 133.51(17) . . ?
C3 C2 N2 106.3(2) . . ?
C3 C2 H2 126.9 . . ?
N2 C2 H2 126.9 . . ?
C2 C3 N1 106.9(2) . . ?
C2 C3 H3 126.6 . . ?
N1 C3 H3 126.6 . . ?
N2 C4 C5 109.5(2) . . ?
N2 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C4 112.3(2) . . ?
N3 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 122.6(2) . . ?
C9 C8 N1 118.3(2) . . ?
C13 C8 N1 119.1(2) . . ?
C8 C9 C10 117.6(2) . . ?
C8 C9 C14 122.0(2) . . ?
C10 C9 C14 120.4(2) . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 C16 120.4(2) . . ?
C10 C11 C16 121.1(2) . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C8 117.6(2) . . ?
C12 C13 C15 120.3(2) . . ?
C8 C13 C15 122.1(2) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Pd1 C17 H17A 109.5 . . ?
Pd1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Pd1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
C1 Pd1 N3 C7 -113.37(17) . . . . ?
Cl1 Pd1 N3 C7 67.09(16) . . . . ?
C1 Pd1 N3 C6 128.54(16) . . . . ?
Cl1 Pd1 N3 C6 -51.00(15) . . . . ?
C1 Pd1 N3 C5 7.72(17) . . . . ?
Cl1 Pd1 N3 C5 -171.82(15) . . . . ?
C2 N2 C1 N1 -0.9(3) . . . . ?
C4 N2 C1 N1 -172.1(2) . . . . ?
C2 N2 C1 Pd1 177.73(18) . . . . ?
C4 N2 C1 Pd1 6.6(3) . . . . ?
C3 N1 C1 N2 1.0(3) . . . . ?
C8 N1 C1 N2 173.2(2) . . . . ?
C3 N1 C1 Pd1 -177.5(2) . . . . ?
C8 N1 C1 Pd1 -5.3(4) . . . . ?
C17 Pd1 C1 N2 144.2(2) . . . . ?
N3 Pd1 C1 N2 -32.9(2) . . . . ?
C17 Pd1 C1 N1 -37.5(3) . . . . ?
N3 Pd1 C1 N1 145.4(2) . . . . ?
C1 N2 C2 C3 0.6(3) . . . . ?
C4 N2 C2 C3 171.6(2) . . . . ?
N2 C2 C3 N1 0.0(3) . . . . ?
C1 N1 C3 C2 -0.6(3) . . . . ?
C8 N1 C3 C2 -173.2(2) . . . . ?
C1 N2 C4 C5 55.2(3) . . . . ?
C2 N2 C4 C5 -114.9(3) . . . . ?
C7 N3 C5 C4 161.8(2) . . . . ?
C6 N3 C5 C4 -80.2(2) . . . . ?
Pd1 N3 C5 C4 40.9(2) . . . . ?
N2 C4 C5 N3 -80.1(3) . . . . ?
C1 N1 C8 C9 -67.2(3) . . . . ?
C3 N1 C8 C9 104.1(3) . . . . ?
C1 N1 C8 C13 112.6(3) . . . . ?
C3 N1 C8 C13 -76.1(3) . . . . ?
C13 C8 C9 C10 -0.9(4) . . . . ?
N1 C8 C9 C10 178.8(2) . . . . ?
C13 C8 C9 C14 179.8(2) . . . . ?
N1 C8 C9 C14 -0.4(3) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C14 C9 C10 C11 179.1(2) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C9 C10 C11 C16 -179.8(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C16 C11 C12 C13 -179.6(2) . . . . ?
C11 C12 C13 C8 -1.1(4) . . . . ?
C11 C12 C13 C15 -179.3(2) . . . . ?
C9 C8 C13 C12 1.5(4) . . . . ?
N1 C8 C13 C12 -178.2(2) . . . . ?
C9 C8 C13 C15 179.8(2) . . . . ?
N1 C8 C13 C15 0.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.081

#===END