 
data_02src003
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C20 H17 Cl2 N2 P Pd S'
_chemical_formula_sum
 'C20 H17 Cl2 N2 P Pd S'
_chemical_formula_weight          525.69
 
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'
 'P'  'P'   0.1023   0.0942
 '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'
 'Cl'  'Cl'   0.1484   0.1585
 '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    P2(1)/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                    21.0715(3)
_cell_length_b                    8.19620(10)
_cell_length_c                    35.2981(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.2190(10)
_cell_angle_gamma                 90.00
_cell_volume                      6070.93(17)
_cell_formula_units_Z             12
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     31240
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.725
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3144
_exptl_absorpt_coefficient_mu     1.371
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7710 
_exptl_absorpt_correction_T_max   0.8751 
_exptl_absorpt_process_details    'SORTAV (R.H. Blessing, 1995, 1997)' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             33239
_diffrn_reflns_av_R_equivalents   0.0879
_diffrn_reflns_av_sigmaI/netI     0.0975
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -42
_diffrn_reflns_limit_l_max        42
_diffrn_reflns_theta_min          2.91
_diffrn_reflns_theta_max          25.03
_reflns_number_total              10661
_reflns_number_gt                 7271
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0349P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          10661
_refine_ls_number_parameters      730
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0835
_refine_ls_R_factor_gt            0.0452
_refine_ls_wR_factor_ref          0.0988
_refine_ls_wR_factor_gt           0.0883
_refine_ls_goodness_of_fit_ref    0.980
_refine_ls_restrained_S_all       0.980
_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
Pd1 Pd -0.372589(19) 1.06208(4) 0.052805(11) 0.02112(12) Uani 1 1 d . . .
Cl1 Cl -0.73809(6) 1.09385(16) 0.05747(4) 0.0327(4) Uani 1 1 d . . .
Cl2 Cl -0.41453(7) 0.79487(14) 0.04280(4) 0.0291(3) Uani 1 1 d . . .
S1 S -0.52380(6) 1.47094(15) 0.05062(4) 0.0252(3) Uani 1 1 d . . .
P1 P -0.33141(6) 1.30390(15) 0.06076(4) 0.0213(3) Uani 1 1 d . . .
N1 N -0.46273(19) 1.1950(5) 0.05146(11) 0.0220(11) Uani 1 1 d . . .
N2 N -0.39659(19) 1.4240(5) 0.05237(12) 0.0253(11) Uani 1 1 d . . .
H2 H -0.3926 1.5297 0.0489 0.030 Uiso 1 1 calc R . .
C1 C -0.6572(2) 1.1200(6) 0.05468(14) 0.0237(13) Uani 1 1 d . . .
C2 C -0.6178(2) 0.9829(6) 0.05539(14) 0.0245(13) Uani 1 1 d . . .
H2A H -0.6357 0.8771 0.0569 0.029 Uiso 1 1 calc R . .
C3 C -0.5530(2) 0.9999(6) 0.05387(14) 0.0257(13) Uani 1 1 d . . .
H3 H -0.5263 0.9066 0.0538 0.031 Uiso 1 1 calc R . .
C4 C -0.5272(2) 1.1579(6) 0.05246(14) 0.0189(12) Uani 1 1 d . . .
C5 C -0.5680(2) 1.2900(6) 0.05218(14) 0.0213(13) Uani 1 1 d . . .
C6 C -0.6329(2) 1.2763(6) 0.05279(14) 0.0223(13) Uani 1 1 d . . .
H6 H -0.6597 1.3696 0.0519 0.027 Uiso 1 1 calc R . .
C7 C -0.4546(2) 1.3540(6) 0.05114(14) 0.0226(13) Uani 1 1 d . . .
C8 C -0.2981(2) 1.3591(6) 0.10807(15) 0.0230(13) Uani 1 1 d . . .
C9 C -0.3350(3) 1.4257(7) 0.13416(18) 0.0458(17) Uani 1 1 d . . .
H9 H -0.3785 1.4499 0.1269 0.055 Uiso 1 1 calc R . .
C10 C -0.3093(3) 1.4582(8) 0.17118(18) 0.059(2) Uani 1 1 d . . .
H10 H -0.3351 1.5054 0.1890 0.071 Uiso 1 1 calc R . .
C11 C -0.2467(3) 1.4216(7) 0.18178(17) 0.0466(18) Uani 1 1 d . . .
H11 H -0.2293 1.4414 0.2072 0.056 Uiso 1 1 calc R . .
C12 C -0.2093(3) 1.3571(7) 0.15613(17) 0.0391(16) Uani 1 1 d . . .
H12 H -0.1657 1.3346 0.1635 0.047 Uiso 1 1 calc R . .
C13 C -0.2346(3) 1.3242(6) 0.11928(16) 0.0351(15) Uani 1 1 d . . .
H13 H -0.2084 1.2775 0.1016 0.042 Uiso 1 1 calc R . .
C14 C -0.2754(2) 1.3816(6) 0.02973(15) 0.0218(13) Uani 1 1 d . . .
C15 C -0.2619(2) 1.2958(6) -0.00211(15) 0.0269(14) Uani 1 1 d . . .
H15 H -0.2813 1.1927 -0.0074 0.032 Uiso 1 1 calc R . .
C16 C -0.2211(3) 1.3575(6) -0.02591(15) 0.0307(14) Uani 1 1 d . . .
H16 H -0.2128 1.2966 -0.0478 0.037 Uiso 1 1 calc R . .
C17 C -0.1915(3) 1.5047(6) -0.01944(15) 0.0312(14) Uani 1 1 d . . .
H17 H -0.1623 1.5446 -0.0362 0.037 Uiso 1 1 calc R . .
C18 C -0.2049(2) 1.5933(6) 0.01174(16) 0.0284(14) Uani 1 1 d . . .
H18 H -0.1856 1.6969 0.0164 0.034 Uiso 1 1 calc R . .
C19 C -0.2463(2) 1.5333(6) 0.03642(15) 0.0276(14) Uani 1 1 d . . .
H19 H -0.2551 1.5953 0.0581 0.033 Uiso 1 1 calc R . .
C20 C -0.2835(2) 0.9629(6) 0.05653(16) 0.0302(14) Uani 1 1 d . . .
H20A H -0.2867 0.8441 0.0537 0.045 Uiso 1 1 calc R . .
H20B H -0.2611 0.9893 0.0813 0.045 Uiso 1 1 calc R . .
H20C H -0.2597 1.0075 0.0363 0.045 Uiso 1 1 calc R . .
Pd2 Pd 0.018615(18) 0.52313(4) 0.109467(11) 0.01932(12) Uani 1 1 d . . .
Cl1' Cl 0.38591(6) 0.59756(16) 0.12361(4) 0.0299(3) Uani 1 1 d . . .
Cl2' Cl 0.06298(6) 0.25885(14) 0.11798(4) 0.0291(4) Uani 1 1 d . . .
S2 S 0.16418(6) 0.94391(14) 0.12595(4) 0.0212(3) Uani 1 1 d . . .
P2 P -0.02521(6) 0.76375(15) 0.10263(4) 0.0183(3) Uani 1 1 d . . .
N1' N 0.10698(18) 0.6622(4) 0.11854(11) 0.0157(10) Uani 1 1 d . . .
N2' N 0.03816(18) 0.8853(4) 0.11395(11) 0.0197(11) Uani 1 1 d . . .
H2' H 0.0329 0.9912 0.1164 0.024 Uiso 1 1 calc R . .
C1' C 0.3038(2) 0.6108(6) 0.12515(14) 0.0196(12) Uani 1 1 d . . .
C2' C 0.2671(2) 0.4700(6) 0.12229(13) 0.0191(12) Uani 1 1 d . . .
H2'1 H 0.2876 0.3672 0.1209 0.023 Uiso 1 1 calc R . .
C3' C 0.2018(2) 0.4761(6) 0.12138(14) 0.0207(13) Uani 1 1 d . . .
H3' H 0.1770 0.3791 0.1199 0.025 Uiso 1 1 calc R . .
C4' C 0.1728(2) 0.6298(6) 0.12273(13) 0.0177(12) Uani 1 1 d . . .
C5' C 0.2109(2) 0.7697(5) 0.12623(13) 0.0168(12) Uani 1 1 d . . .
C6' C 0.2765(2) 0.7624(6) 0.12765(14) 0.0209(13) Uani 1 1 d . . .
H6' H 0.3019 0.8584 0.1303 0.025 Uiso 1 1 calc R . .
C7' C 0.0967(2) 0.8199(5) 0.11925(13) 0.0170(12) Uani 1 1 d . . .
C8' C -0.0540(2) 0.8252(6) 0.05492(15) 0.0214(13) Uani 1 1 d . . .
C9' C -0.0348(2) 0.7380(6) 0.02445(16) 0.0302(14) Uani 1 1 d . . .
H9' H -0.0093 0.6433 0.0290 0.036 Uiso 1 1 calc R . .
C10' C -0.0522(3) 0.7866(8) -0.01247(17) 0.0444(17) Uani 1 1 d . . .
H10' H -0.0387 0.7264 -0.0333 0.053 Uiso 1 1 calc R . .
C11' C -0.0894(3) 0.9243(8) -0.01868(18) 0.0458(19) Uani 1 1 d . . .
H11' H -0.1016 0.9588 -0.0440 0.055 Uiso 1 1 calc R . .
C12' C -0.1093(3) 1.0121(7) 0.01126(18) 0.0399(17) Uani 1 1 d . . .
H12' H -0.1347 1.1070 0.0066 0.048 Uiso 1 1 calc R . .
C13' C -0.0921(2) 0.9620(6) 0.04785(16) 0.0304(14) Uani 1 1 d . . .
H13' H -0.1064 1.0214 0.0685 0.036 Uiso 1 1 calc R . .
C14' C -0.0835(2) 0.8382(5) 0.13243(14) 0.0190(12) Uani 1 1 d . . .
C15' C -0.0675(3) 0.9522(6) 0.16118(15) 0.0270(14) Uani 1 1 d . . .
H15' H -0.0255 0.9955 0.1644 0.032 Uiso 1 1 calc R . .
C16' C -0.1127(3) 1.0023(7) 0.18495(15) 0.0354(15) Uani 1 1 d . . .
H16' H -0.1016 1.0795 0.2045 0.043 Uiso 1 1 calc R . .
C17' C -0.1731(3) 0.9411(7) 0.18028(16) 0.0360(15) Uani 1 1 d . . .
H17' H -0.2039 0.9766 0.1965 0.043 Uiso 1 1 calc R . .
C18' C -0.1895(3) 0.8297(7) 0.15256(17) 0.0375(16) Uani 1 1 d . . .
H18' H -0.2316 0.7868 0.1498 0.045 Uiso 1 1 calc R . .
C19' C -0.1454(2) 0.7784(6) 0.12834(15) 0.0287(14) Uani 1 1 d . . .
H19' H -0.1575 0.7018 0.1088 0.034 Uiso 1 1 calc R . .
C20' C -0.0680(2) 0.4154(6) 0.09789(19) 0.0461(19) Uani 1 1 d . . .
H20D H -0.0630 0.2965 0.0990 0.069 Uiso 1 1 calc R . .
H20E H -0.0860 0.4475 0.0724 0.069 Uiso 1 1 calc R . .
H20F H -0.0966 0.4502 0.1167 0.069 Uiso 1 1 calc R . .
Pd3 Pd 0.304317(18) 0.66411(4) 0.224038(11) 0.01970(12) Uani 1 1 d . . .
Cl1" Cl -0.06386(6) 0.58367(16) 0.21372(4) 0.0364(4) Uani 1 1 d . . .
Cl2" Cl 0.26003(6) 0.92989(14) 0.21664(4) 0.0264(3) Uani 1 1 d . . .
S3 S 0.15911(6) 0.24014(15) 0.21605(4) 0.0257(3) Uani 1 1 d . . .
P3 P 0.34880(6) 0.42477(15) 0.23318(4) 0.0193(3) Uani 1 1 d . . .
N1" N 0.21509(19) 0.5231(4) 0.22126(11) 0.0191(10) Uani 1 1 d . . .
N2" N 0.28528(18) 0.2998(4) 0.22685(11) 0.0218(11) Uani 1 1 d . . .
H2" H 0.2904 0.1932 0.2269 0.026 Uiso 1 1 calc R . .
C1" C 0.0184(2) 0.5727(6) 0.21421(14) 0.0234(13) Uani 1 1 d . . .
C2" C 0.0555(2) 0.7142(6) 0.21706(14) 0.0256(14) Uani 1 1 d . . .
H2"1 H 0.0351 0.8172 0.2182 0.031 Uiso 1 1 calc R . .
C3" C 0.1210(2) 0.7079(6) 0.21825(14) 0.0242(13) Uani 1 1 d . . .
H3" H 0.1458 0.8048 0.2194 0.029 Uiso 1 1 calc R . .
C4" C 0.1499(2) 0.5535(6) 0.21774(14) 0.0199(12) Uani 1 1 d . . .
C5" C 0.1119(2) 0.4139(6) 0.21479(14) 0.0206(13) Uani 1 1 d . . .
C6" C 0.0469(2) 0.4200(6) 0.21276(14) 0.0262(14) Uani 1 1 d . . .
H6" H 0.0220 0.3233 0.2104 0.031 Uiso 1 1 calc R . .
C7" C 0.2257(2) 0.3662(6) 0.22160(14) 0.0190(12) Uani 1 1 d . . .
C8" C 0.3824(2) 0.3874(6) 0.28176(14) 0.0218(13) Uani 1 1 d . . .
C9" C 0.4302(3) 0.2750(6) 0.29060(15) 0.0308(14) Uani 1 1 d . . .
H9" H 0.4485 0.2161 0.2711 0.037 Uiso 1 1 calc R . .
C10" C 0.4509(3) 0.2499(7) 0.32878(17) 0.0392(17) Uani 1 1 d . . .
H10" H 0.4846 0.1752 0.3353 0.047 Uiso 1 1 calc R . .
C11" C 0.4240(3) 0.3300(7) 0.35675(16) 0.0415(17) Uani 1 1 d . . .
H11" H 0.4381 0.3088 0.3826 0.050 Uiso 1 1 calc R . .
C12" C 0.3759(3) 0.4426(7) 0.34795(16) 0.0368(16) Uani 1 1 d . . .
H12" H 0.3566 0.4980 0.3676 0.044 Uiso 1 1 calc R . .
C13" C 0.3566(2) 0.4730(6) 0.31035(15) 0.0279(14) Uani 1 1 d . . .
H13" H 0.3251 0.5538 0.3040 0.033 Uiso 1 1 calc R . .
C14" C 0.4041(2) 0.3355(5) 0.20302(14) 0.0184(12) Uani 1 1 d . . .
C15" C 0.3853(3) 0.2171(6) 0.17591(15) 0.0297(14) Uani 1 1 d . . .
H15" H 0.3426 0.1787 0.1739 0.036 Uiso 1 1 calc R . .
C16" C 0.4272(3) 0.1554(7) 0.15224(16) 0.0386(16) Uani 1 1 d . . .
H16" H 0.4136 0.0748 0.1339 0.046 Uiso 1 1 calc R . .
C17" C 0.4902(3) 0.2116(7) 0.15519(16) 0.0374(16) Uani 1 1 d . . .
H17" H 0.5194 0.1723 0.1383 0.045 Uiso 1 1 calc R . .
C18" C 0.5092(3) 0.3221(7) 0.18218(17) 0.0362(15) Uani 1 1 d . . .
H18" H 0.5522 0.3578 0.1847 0.043 Uiso 1 1 calc R . .
C19" C 0.4669(3) 0.3841(6) 0.20620(15) 0.0293(14) Uani 1 1 d . . .
H19" H 0.4813 0.4613 0.2251 0.035 Uiso 1 1 calc R . .
C20" C 0.3917(2) 0.7697(6) 0.22752(16) 0.0342(15) Uani 1 1 d . . .
H20G H 0.3870 0.8879 0.2242 0.051 Uiso 1 1 calc R . .
H20H H 0.4162 0.7256 0.2075 0.051 Uiso 1 1 calc R . .
H20I H 0.4141 0.7466 0.2525 0.051 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C20 2.040(5) . ?
Pd1 P1 2.1716(13) . ?
Pd1 N1 2.187(4) . ?
Pd1 Cl2 2.3760(12) . ?
Cl1 C1 1.729(5) . ?
S1 C7 1.743(5) . ?
S1 C5 1.754(5) . ?
P1 N2 1.694(4) . ?
P1 C14 1.799(6) . ?
P1 C8 1.809(5) . ?
N1 C7 1.315(6) . ?
N1 C4 1.396(6) . ?
N2 C7 1.348(6) . ?
N2 H2 0.8800 . ?
C1 C6 1.384(6) . ?
C1 C2 1.397(7) . ?
C2 C3 1.377(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.407(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C5 C6 1.375(7) . ?
C6 H6 0.9500 . ?
C8 C9 1.372(8) . ?
C8 C13 1.390(7) . ?
C9 C10 1.394(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.360(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.377(7) . ?
C14 C19 1.396(6) . ?
C15 C16 1.352(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Pd2 C20' 2.035(5) . ?
Pd2 N1' 2.182(4) . ?
Pd2 P2 2.1816(13) . ?
Pd2 Cl2' 2.3675(12) . ?
Cl1' C1' 1.739(5) . ?
S2 C5' 1.735(5) . ?
S2 C7' 1.746(5) . ?
P2 N2' 1.685(4) . ?
P2 C14' 1.795(5) . ?
P2 C8' 1.809(5) . ?
N1' C7' 1.311(5) . ?
N1' C4' 1.406(6) . ?
N2' C7' 1.343(6) . ?
N2' H2' 0.8800 . ?
C1' C6' 1.376(6) . ?
C1' C2' 1.387(6) . ?
C2' C3' 1.376(6) . ?
C2' H2'1 0.9500 . ?
C3' C4' 1.403(6) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.399(6) . ?
C5' C6' 1.380(6) . ?
C6' H6' 0.9500 . ?
C8' C9' 1.383(7) . ?
C8' C13' 1.388(6) . ?
C9' C10' 1.380(7) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.381(8) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.375(8) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.372(7) . ?
C12' H12' 0.9500 . ?
C13' H13' 0.9500 . ?
C14' C19' 1.388(6) . ?
C14' C15' 1.398(6) . ?
C15' C16' 1.388(8) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.363(7) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.360(7) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.385(8) . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
Pd3 C20" 2.028(5) . ?
Pd3 P3 2.1853(13) . ?
Pd3 N1" 2.202(4) . ?
Pd3 Cl2" 2.3749(12) . ?
Cl1" C1" 1.735(5) . ?
S3 C5" 1.735(5) . ?
S3 C7" 1.739(5) . ?
P3 N2" 1.684(4) . ?
P3 C14" 1.803(5) . ?
P3 C8" 1.821(5) . ?
N1" C7" 1.305(5) . ?
N1" C4" 1.390(6) . ?
N2" C7" 1.365(6) . ?
N2" H2" 0.8800 . ?
C1" C6" 1.391(6) . ?
C1" C2" 1.398(7) . ?
C2" C3" 1.377(7) . ?
C2" H2"1 0.9500 . ?
C3" C4" 1.405(6) . ?
C3" H3" 0.9500 . ?
C4" C5" 1.395(6) . ?
C5" C6" 1.366(7) . ?
C6" H6" 0.9500 . ?
C8" C9" 1.381(6) . ?
C8" C13" 1.380(7) . ?
C9" C10" 1.393(7) . ?
C9" H9" 0.9500 . ?
C10" C11" 1.353(8) . ?
C10" H10" 0.9500 . ?
C11" C12" 1.384(7) . ?
C11" H11" 0.9500 . ?
C12" C13" 1.375(7) . ?
C12" H12" 0.9500 . ?
C13" H13" 0.9500 . ?
C14" C19" 1.376(7) . ?
C14" C15" 1.395(6) . ?
C15" C16" 1.366(8) . ?
C15" H15" 0.9500 . ?
C16" C17" 1.402(8) . ?
C16" H16" 0.9500 . ?
C17" C18" 1.348(7) . ?
C17" H17" 0.9500 . ?
C18" C19" 1.381(8) . ?
C18" H18" 0.9500 . ?
C19" H19" 0.9500 . ?
C20" H20G 0.9800 . ?
C20" H20H 0.9800 . ?
C20" H20I 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
C20 Pd1 P1 90.05(14) . . ?
C20 Pd1 N1 173.20(17) . . ?
P1 Pd1 N1 83.34(11) . . ?
C20 Pd1 Cl2 88.28(14) . . ?
P1 Pd1 Cl2 177.92(6) . . ?
N1 Pd1 Cl2 98.37(11) . . ?
C7 S1 C5 88.9(2) . . ?
N2 P1 C14 104.7(2) . . ?
N2 P1 C8 104.9(2) . . ?
C14 P1 C8 104.6(2) . . ?
N2 P1 Pd1 101.53(15) . . ?
C14 P1 Pd1 121.42(17) . . ?
C8 P1 Pd1 117.68(17) . . ?
C7 N1 C4 110.1(4) . . ?
C7 N1 Pd1 112.4(3) . . ?
C4 N1 Pd1 137.4(3) . . ?
C7 N2 P1 118.5(3) . . ?
C7 N2 H2 120.8 . . ?
P1 N2 H2 120.8 . . ?
C6 C1 C2 121.5(5) . . ?
C6 C1 Cl1 119.3(4) . . ?
C2 C1 Cl1 119.2(4) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 N1 115.8(4) . . ?
C5 C4 C3 118.6(5) . . ?
N1 C4 C3 125.6(4) . . ?
C6 C5 C4 123.7(4) . . ?
C6 C5 S1 127.0(4) . . ?
C4 C5 S1 109.4(4) . . ?
C5 C6 C1 116.8(5) . . ?
C5 C6 H6 121.6 . . ?
C1 C6 H6 121.6 . . ?
N1 C7 N2 122.7(5) . . ?
N1 C7 S1 115.9(4) . . ?
N2 C7 S1 121.5(4) . . ?
C9 C8 C13 118.8(5) . . ?
C9 C8 P1 121.5(4) . . ?
C13 C8 P1 119.6(4) . . ?
C8 C9 C10 120.7(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.3(6) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C15 C14 C19 118.2(5) . . ?
C15 C14 P1 120.8(4) . . ?
C19 C14 P1 121.0(4) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 122.1(6) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 118.5(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
Pd1 C20 H20A 109.5 . . ?
Pd1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Pd1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20' Pd2 N1' 173.68(18) . . ?
C20' Pd2 P2 90.42(15) . . ?
N1' Pd2 P2 83.75(10) . . ?
C20' Pd2 Cl2' 87.99(15) . . ?
N1' Pd2 Cl2' 97.90(10) . . ?
P2 Pd2 Cl2' 177.95(6) . . ?
C5' S2 C7' 88.6(2) . . ?
N2' P2 C14' 103.3(2) . . ?
N2' P2 C8' 104.4(2) . . ?
C14' P2 C8' 105.1(2) . . ?
N2' P2 Pd2 100.96(14) . . ?
C14' P2 Pd2 123.20(16) . . ?
C8' P2 Pd2 117.24(17) . . ?
C7' N1' C4' 110.3(4) . . ?
C7' N1' Pd2 112.2(3) . . ?
C4' N1' Pd2 137.5(3) . . ?
C7' N2' P2 119.7(3) . . ?
C7' N2' H2' 120.2 . . ?
P2 N2' H2' 120.2 . . ?
C6' C1' C2' 121.5(5) . . ?
C6' C1' Cl1' 118.7(4) . . ?
C2' C1' Cl1' 119.7(4) . . ?
C3' C2' C1' 121.4(4) . . ?
C3' C2' H2'1 119.3 . . ?
C1' C2' H2'1 119.3 . . ?
C2' C3' C4' 118.0(4) . . ?
C2' C3' H3' 121.0 . . ?
C4' C3' H3' 121.0 . . ?
C5' C4' C3' 119.4(4) . . ?
C5' C4' N1' 114.1(4) . . ?
C3' C4' N1' 126.5(4) . . ?
C6' C5' C4' 122.3(4) . . ?
C6' C5' S2 127.0(4) . . ?
C4' C5' S2 110.6(4) . . ?
C1' C6' C5' 117.3(4) . . ?
C1' C6' H6' 121.3 . . ?
C5' C6' H6' 121.3 . . ?
N1' C7' N2' 122.9(4) . . ?
N1' C7' S2 116.3(4) . . ?
N2' C7' S2 120.8(3) . . ?
C9' C8' C13' 118.9(5) . . ?
C9' C8' P2 118.9(4) . . ?
C13' C8' P2 122.2(4) . . ?
C10' C9' C8' 121.0(5) . . ?
C10' C9' H9' 119.5 . . ?
C8' C9' H9' 119.5 . . ?
C9' C10' C11' 118.9(6) . . ?
C9' C10' H10' 120.5 . . ?
C11' C10' H10' 120.5 . . ?
C12' C11' C10' 120.9(5) . . ?
C12' C11' H11' 119.5 . . ?
C10' C11' H11' 119.5 . . ?
C13' C12' C11' 119.6(5) . . ?
C13' C12' H12' 120.2 . . ?
C11' C12' H12' 120.2 . . ?
C12' C13' C8' 120.7(6) . . ?
C12' C13' H13' 119.7 . . ?
C8' C13' H13' 119.7 . . ?
C19' C14' C15' 118.3(5) . . ?
C19' C14' P2 120.4(4) . . ?
C15' C14' P2 121.3(4) . . ?
C16' C15' C14' 120.2(5) . . ?
C16' C15' H15' 119.9 . . ?
C14' C15' H15' 119.9 . . ?
C17' C16' C15' 120.1(5) . . ?
C17' C16' H16' 119.9 . . ?
C15' C16' H16' 119.9 . . ?
C18' C17' C16' 120.5(6) . . ?
C18' C17' H17' 119.7 . . ?
C16' C17' H17' 119.7 . . ?
C17' C18' C19' 120.4(5) . . ?
C17' C18' H18' 119.8 . . ?
C19' C18' H18' 119.8 . . ?
C18' C19' C14' 120.4(5) . . ?
C18' C19' H19' 119.8 . . ?
C14' C19' H19' 119.8 . . ?
Pd2 C20' H20D 109.5 . . ?
Pd2 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
Pd2 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C20" Pd3 P3 89.96(15) . . ?
C20" Pd3 N1" 173.55(17) . . ?
P3 Pd3 N1" 83.59(10) . . ?
C20" Pd3 Cl2" 87.75(15) . . ?
P3 Pd3 Cl2" 176.94(5) . . ?
N1" Pd3 Cl2" 98.70(10) . . ?
C5" S3 C7" 88.3(2) . . ?
N2" P3 C14" 102.9(2) . . ?
N2" P3 C8" 105.0(2) . . ?
C14" P3 C8" 105.7(2) . . ?
N2" P3 Pd3 101.62(14) . . ?
C14" P3 Pd3 124.64(16) . . ?
C8" P3 Pd3 114.49(17) . . ?
C7" N1" C4" 110.2(4) . . ?
C7" N1" Pd3 111.8(3) . . ?
C4" N1" Pd3 137.9(3) . . ?
C7" N2" P3 119.0(3) . . ?
C7" N2" H2" 120.5 . . ?
P3 N2" H2" 120.5 . . ?
C6" C1" C2" 120.6(5) . . ?
C6" C1" Cl1" 118.7(4) . . ?
C2" C1" Cl1" 120.6(4) . . ?
C3" C2" C1" 121.5(5) . . ?
C3" C2" H2"1 119.2 . . ?
C1" C2" H2"1 119.2 . . ?
C2" C3" C4" 117.9(5) . . ?
C2" C3" H3" 121.0 . . ?
C4" C3" H3" 121.0 . . ?
N1" C4" C5" 114.5(4) . . ?
N1" C4" C3" 125.9(4) . . ?
C5" C4" C3" 119.5(4) . . ?
C6" C5" C4" 122.7(5) . . ?
C6" C5" S3 126.9(4) . . ?
C4" C5" S3 110.4(4) . . ?
C5" C6" C1" 117.7(5) . . ?
C5" C6" H6" 121.1 . . ?
C1" C6" H6" 121.1 . . ?
N1" C7" N2" 123.3(4) . . ?
N1" C7" S3 116.6(4) . . ?
N2" C7" S3 120.1(3) . . ?
C9" C8" C13" 120.1(5) . . ?
C9" C8" P3 122.6(4) . . ?
C13" C8" P3 117.3(4) . . ?
C8" C9" C10" 118.3(5) . . ?
C8" C9" H9" 120.8 . . ?
C10" C9" H9" 120.8 . . ?
C11" C10" C9" 121.3(5) . . ?
C11" C10" H10" 119.4 . . ?
C9" C10" H10" 119.4 . . ?
C10" C11" C12" 120.4(5) . . ?
C10" C11" H11" 119.8 . . ?
C12" C11" H11" 119.8 . . ?
C13" C12" C11" 119.0(6) . . ?
C13" C12" H12" 120.5 . . ?
C11" C12" H12" 120.5 . . ?
C12" C13" C8" 120.8(5) . . ?
C12" C13" H13" 119.6 . . ?
C8" C13" H13" 119.6 . . ?
C19" C14" C15" 117.9(5) . . ?
C19" C14" P3 120.2(4) . . ?
C15" C14" P3 121.9(4) . . ?
C16" C15" C14" 121.2(5) . . ?
C16" C15" H15" 119.4 . . ?
C14" C15" H15" 119.4 . . ?
C15" C16" C17" 119.6(5) . . ?
C15" C16" H16" 120.2 . . ?
C17" C16" H16" 120.2 . . ?
C18" C17" C16" 119.4(6) . . ?
C18" C17" H17" 120.3 . . ?
C16" C17" H17" 120.3 . . ?
C17" C18" C19" 121.0(5) . . ?
C17" C18" H18" 119.5 . . ?
C19" C18" H18" 119.5 . . ?
C14" C19" C18" 120.8(5) . . ?
C14" C19" H19" 119.6 . . ?
C18" C19" H19" 119.6 . . ?
Pd3 C20" H20G 109.5 . . ?
Pd3 C20" H20H 109.5 . . ?
H20G C20" H20H 109.5 . . ?
Pd3 C20" H20I 109.5 . . ?
H20G C20" H20I 109.5 . . ?
H20H C20" H20I 109.5 . . ?
 
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
N2 H2 Cl2  0.88 2.23 3.078(4) 162.3 1_565
N2' H2' Cl2'  0.88 2.28 3.107(4) 155.9 1_565
N2" H2" Cl2"  0.88 2.27 3.094(4) 155.5 1_545
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    0.740
_refine_diff_density_min   -1.017
_refine_diff_density_rms    0.144
