 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C40.5 H37 Cl3 N4 P2 Pd2 S2'
_chemical_formula_weight          1024.96
 
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            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                    9.7364(19)
_cell_length_b                    13.149(3)
_cell_length_c                    15.993(3)
_cell_angle_alpha                 90.42(3)
_cell_angle_beta                  99.76(3)
_cell_angle_gamma                 91.45(3)
_cell_volume                      2017.0(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     32397
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.08
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.688
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1026
_exptl_absorpt_coefficient_mu     1.309
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9025
_exptl_absorpt_correction_T_max   0.9618
_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             29638
_diffrn_reflns_av_R_equivalents   0.0932
_diffrn_reflns_av_sigmaI/netI     0.1252
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          3.00
_diffrn_reflns_theta_max          27.45
_reflns_number_total              8956
_reflns_number_gt                 5288
_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)+(0.0577P)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          8956
_refine_ls_number_parameters      493
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.1197
_refine_ls_R_factor_gt            0.0548
_refine_ls_wR_factor_ref          0.1394
_refine_ls_wR_factor_gt           0.1186
_refine_ls_goodness_of_fit_ref    1.059
_refine_ls_restrained_S_all       1.059
_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
C01 C 1.5560(13) 1.4991(10) 0.4703(13) 0.079(6) Uiso 0.50 1 d PD A -1
H01A H 1.5466 1.4545 0.4193 0.094 Uiso 0.50 1 calc PR A -1
H01B H 1.5543 1.4567 0.5210 0.094 Uiso 0.50 1 calc PR A -1
Cl01 Cl 1.7121(5) 1.5789(3) 0.4815(3) 0.0650(12) Uani 0.50 1 d P A -1
Cl02 Cl 1.4265(3) 1.5901(2) 0.4597(2) 0.0351(8) Uani 0.50 1 d PD A -1
C20 C 0.7157(7) 0.6962(5) 0.0231(4) 0.0315(15) Uani 1 1 d . . .
H20A H 0.6893 0.6240 0.0148 0.047 Uiso 1 1 calc R . .
H20B H 0.7628 0.7191 -0.0232 0.047 Uiso 1 1 calc R . .
H20C H 0.6319 0.7359 0.0234 0.047 Uiso 1 1 calc R . .
C14 C 0.5712(6) 0.5837(4) 0.1846(4) 0.0254(14) Uani 1 1 d . . .
C15 C 0.4695(6) 0.5531(4) 0.1169(4) 0.0276(14) Uani 1 1 d . . .
H15 H 0.4958 0.5159 0.0712 0.033 Uiso 1 1 calc R . .
C16 C 0.3308(7) 0.5754(5) 0.1143(4) 0.0319(15) Uani 1 1 d . . .
H16 H 0.2631 0.5540 0.0671 0.038 Uiso 1 1 calc R . .
C17 C 0.2908(7) 0.6288(5) 0.1805(4) 0.0355(16) Uani 1 1 d . . .
H17 H 0.1958 0.6447 0.1792 0.043 Uiso 1 1 calc R . .
C18 C 0.3930(7) 0.6592(5) 0.2497(4) 0.0358(16) Uani 1 1 d . . .
H18 H 0.3664 0.6953 0.2958 0.043 Uiso 1 1 calc R . .
C19 C 0.5303(6) 0.6374(4) 0.2517(4) 0.0274(14) Uani 1 1 d . . .
H19 H 0.5981 0.6589 0.2989 0.033 Uiso 1 1 calc R . .
C8 C 0.7872(6) 0.4592(4) 0.1301(3) 0.0217(13) Uani 1 1 d . . .
C9 C 0.7031(6) 0.3725(4) 0.1270(4) 0.0268(14) Uani 1 1 d . . .
H9 H 0.6205 0.3729 0.1512 0.032 Uiso 1 1 calc R . .
C10 C 0.7404(7) 0.2843(4) 0.0882(4) 0.0299(15) Uani 1 1 d . . .
H10 H 0.6815 0.2251 0.0849 0.036 Uiso 1 1 calc R . .
C11 C 0.8617(7) 0.2821(5) 0.0546(4) 0.0292(15) Uani 1 1 d . . .
H11 H 0.8859 0.2215 0.0285 0.035 Uiso 1 1 calc R . .
C12 C 0.9476(7) 0.3670(5) 0.0587(4) 0.0327(16) Uani 1 1 d . . .
H12 H 1.0317 0.3657 0.0362 0.039 Uiso 1 1 calc R . .
C13 C 0.9091(6) 0.4550(5) 0.0967(4) 0.0282(15) Uani 1 1 d . . .
H13 H 0.9682 0.5140 0.0997 0.034 Uiso 1 1 calc R . .
C7 C 0.9383(6) 0.6423(5) 0.3102(4) 0.0253(14) Uani 1 1 d . . .
C4 C 1.0763(6) 0.7777(4) 0.3098(4) 0.0233(13) Uani 1 1 d . . .
C3 C 1.1371(6) 0.8636(4) 0.2807(4) 0.0274(14) Uani 1 1 d . . .
H3 H 1.1135 0.8829 0.2230 0.033 Uiso 1 1 calc R . .
C2 C 1.2335(6) 0.9213(5) 0.3373(4) 0.0334(16) Uani 1 1 d . . .
H2 H 1.2741 0.9812 0.3178 0.040 Uiso 1 1 calc R . .
C1 C 1.2712(7) 0.8937(5) 0.4204(4) 0.0359(17) Uani 1 1 d . . .
H1 H 1.3346 0.9357 0.4581 0.043 Uiso 1 1 calc R . .
C6 C 1.2174(6) 0.8055(5) 0.4493(4) 0.0286(15) Uani 1 1 d . . .
H6 H 1.2455 0.7843 0.5062 0.034 Uiso 1 1 calc R . .
C5 C 1.1216(6) 0.7488(4) 0.3933(4) 0.0251(14) Uani 1 1 d . . .
C21 C 1.5460(6) 1.1770(5) 0.3500(4) 0.0332(16) Uani 1 1 d . . .
H21A H 1.4751 1.1592 0.3005 0.050 Uiso 1 1 calc R . .
H21B H 1.5214 1.2404 0.3757 0.050 Uiso 1 1 calc R . .
H21C H 1.5505 1.1223 0.3916 0.050 Uiso 1 1 calc R . .
C22 C 1.5705(6) 0.9979(4) 0.1871(4) 0.0250(14) Uani 1 1 d . . .
C23 C 1.4872(6) 1.0714(5) 0.1439(4) 0.0278(14) Uani 1 1 d . . .
H23 H 1.5048 1.1413 0.1584 0.033 Uiso 1 1 calc R . .
C24 C 1.3794(7) 1.0433(5) 0.0802(4) 0.0341(16) Uani 1 1 d . . .
H24 H 1.3243 1.0941 0.0500 0.041 Uiso 1 1 calc R . .
C25 C 1.3505(7) 0.9422(5) 0.0596(4) 0.0349(16) Uani 1 1 d . . .
H25 H 1.2737 0.9231 0.0169 0.042 Uiso 1 1 calc R . .
C26 C 1.4342(7) 0.8686(5) 0.1017(4) 0.0388(18) Uani 1 1 d . . .
H26 H 1.4158 0.7990 0.0867 0.047 Uiso 1 1 calc R . .
C27 C 1.5442(7) 0.8952(5) 0.1653(4) 0.0346(16) Uani 1 1 d . . .
H27 H 1.6013 0.8443 0.1939 0.042 Uiso 1 1 calc R . .
C28 C 1.7351(6) 0.9464(5) 0.3507(4) 0.0272(14) Uani 1 1 d . . .
C29 C 1.6170(7) 0.8963(5) 0.3742(4) 0.0349(16) Uani 1 1 d . . .
H29 H 1.5279 0.9022 0.3398 0.042 Uiso 1 1 calc R . .
C30 C 1.6312(8) 0.8387(5) 0.4472(4) 0.0413(18) Uani 1 1 d . . .
H30 H 1.5511 0.8063 0.4627 0.050 Uiso 1 1 calc R . .
C31 C 1.7576(8) 0.8278(5) 0.4969(4) 0.0419(18) Uani 1 1 d . . .
H31 H 1.7665 0.7868 0.5461 0.050 Uiso 1 1 calc R . .
C32 C 1.8747(7) 0.8778(5) 0.4746(4) 0.0404(18) Uani 1 1 d . . .
H32 H 1.9629 0.8725 0.5100 0.048 Uiso 1 1 calc R . .
C33 C 1.8632(7) 0.9344(5) 0.4021(4) 0.0330(16) Uani 1 1 d . . .
H33 H 1.9443 0.9658 0.3869 0.040 Uiso 1 1 calc R . .
C34 C 1.9498(6) 1.1083(5) 0.2252(4) 0.0246(14) Uani 1 1 d . . .
C35 C 2.0490(6) 1.2603(5) 0.2665(4) 0.0261(14) Uani 1 1 d . . .
C36 C 2.0721(7) 1.3508(5) 0.3098(4) 0.0343(16) Uani 1 1 d . . .
H36 H 2.0094 1.3730 0.3452 0.041 Uiso 1 1 calc R . .
C37 C 2.1881(8) 1.4093(5) 0.3010(5) 0.0436(18) Uani 1 1 d . . .
H37 H 2.2033 1.4735 0.3292 0.052 Uiso 1 1 calc R . .
C38 C 2.2840(7) 1.3763(5) 0.2516(5) 0.0413(18) Uani 1 1 d . . .
H38 H 2.3646 1.4171 0.2479 0.050 Uiso 1 1 calc R . .
C39 C 2.2622(7) 1.2851(5) 0.2083(4) 0.0330(16) Uani 1 1 d . . .
H39 H 2.3255 1.2626 0.1734 0.040 Uiso 1 1 calc R . .
C40 C 2.1442(7) 1.2267(4) 0.2174(4) 0.0280(15) Uani 1 1 d . . .
N2 N 0.8345(5) 0.5701(4) 0.2819(3) 0.0247(11) Uani 1 1 d . . .
H2A H 0.8113 0.5222 0.3155 0.030 Uiso 1 1 calc R . .
N1 N 0.9712(5) 0.7156(3) 0.2635(3) 0.0211(11) Uani 1 1 d . . .
N3 N 1.8567(5) 1.0290(4) 0.2195(3) 0.0282(12) Uani 1 1 d . . .
H3A H 1.8697 0.9732 0.1915 0.034 Uiso 1 1 calc R . .
N4 N 1.9360(5) 1.1912(4) 0.2688(3) 0.0263(12) Uani 1 1 d . . .
P1 P 0.75441(16) 0.57805(12) 0.17955(9) 0.0233(4) Uani 1 1 d . . .
P2 P 1.71584(16) 1.03898(12) 0.26724(10) 0.0250(4) Uani 1 1 d . . .
S1 S 1.02735(17) 0.63738(12) 0.41469(9) 0.0284(4) Uani 1 1 d . . .
S2 S 2.09338(17) 1.10651(12) 0.17342(10) 0.0299(4) Uani 1 1 d . . .
Cl1 Cl 0.93149(16) 0.87012(11) 0.08229(9) 0.0285(4) Uani 1 1 d . . .
Cl2 Cl 1.7468(2) 1.36645(12) 0.36550(12) 0.0462(5) Uani 1 1 d . . .
Pd1 Pd 0.84786(5) 0.71636(3) 0.13674(3) 0.02216(14) Uani 1 1 d . . .
Pd2 Pd 1.73574(5) 1.19587(4) 0.31279(3) 0.02589(14) Uani 1 1 d . . .
 
 
_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
C01 Cl02 1.7493(12) . ?
C01 Cl01 1.808(18) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C20 Pd1 2.052(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 C15 1.387(8) . ?
C14 C19 1.399(8) . ?
C14 P1 1.803(6) . ?
C15 C16 1.384(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C8 C9 1.382(8) . ?
C8 C13 1.384(8) . ?
C8 P1 1.807(6) . ?
C9 C10 1.397(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C7 N1 1.291(7) . ?
C7 N2 1.385(7) . ?
C7 S1 1.749(6) . ?
C4 C3 1.382(8) . ?
C4 N1 1.399(7) . ?
C4 C5 1.391(8) . ?
C3 C2 1.394(8) . ?
C3 H3 0.9500 . ?
C2 C1 1.372(9) . ?
C2 H2 0.9500 . ?
C1 C6 1.376(9) . ?
C1 H1 0.9500 . ?
C6 C5 1.379(8) . ?
C6 H6 0.9500 . ?
C5 S1 1.776(6) . ?
C21 Pd2 2.045(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.389(8) . ?
C22 C27 1.399(8) . ?
C22 P2 1.809(6) . ?
C23 C24 1.374(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.386(9) . ?
C28 C29 1.417(8) . ?
C28 P2 1.803(7) . ?
C29 C30 1.385(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.360(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N4 1.312(7) . ?
C34 N3 1.357(7) . ?
C34 S2 1.741(6) . ?
C35 C36 1.367(8) . ?
C35 C40 1.391(9) . ?
C35 N4 1.415(7) . ?
C36 C37 1.378(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(8) . ?
C39 H39 0.9500 . ?
C40 S2 1.750(6) . ?
N2 P1 1.695(5) . ?
N2 H2A 0.8800 . ?
N1 Pd1 2.174(5) . ?
N3 P2 1.686(5) . ?
N3 H3A 0.8800 . ?
N4 Pd2 2.184(5) . ?
P1 Pd1 2.1793(17) . ?
P2 Pd2 2.1758(17) . ?
Cl1 Pd1 2.3857(16) . ?
Cl2 Pd2 2.3837(18) . ?
 
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
Cl02 C01 Cl01 101.3(7) . . ?
Cl02 C01 H01A 111.5 . . ?
Cl01 C01 H01A 111.5 . . ?
Cl02 C01 H01B 111.5 . . ?
Cl01 C01 H01B 111.5 . . ?
H01A C01 H01B 109.3 . . ?
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 . . ?
C15 C14 C19 118.4(6) . . ?
C15 C14 P1 121.8(5) . . ?
C19 C14 P1 118.7(4) . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 118.8(6) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C9 C8 C13 118.7(5) . . ?
C9 C8 P1 124.7(5) . . ?
C13 C8 P1 116.5(4) . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 118.7(6) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C8 C13 C12 121.9(6) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N1 C7 N2 122.9(5) . . ?
N1 C7 S1 117.6(4) . . ?
N2 C7 S1 119.4(5) . . ?
C3 C4 N1 126.3(5) . . ?
C3 C4 C5 118.2(5) . . ?
N1 C4 C5 115.5(5) . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C1 C2 C3 121.6(6) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C6 C1 C2 120.3(6) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C6 C5 117.9(6) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C5 C4 122.9(6) . . ?
C6 C5 S1 127.7(5) . . ?
C4 C5 S1 109.2(4) . . ?
Pd2 C21 H21A 109.5 . . ?
Pd2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Pd2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.6(5) . . ?
C23 C22 P2 118.5(4) . . ?
C27 C22 P2 121.8(5) . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C22 119.2(6) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
C33 C28 C29 118.0(6) . . ?
C33 C28 P2 120.3(5) . . ?
C29 C28 P2 120.9(5) . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 121.2(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 119.1(7) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 120.7(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C28 120.9(6) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
N4 C34 N3 122.1(5) . . ?
N4 C34 S2 116.2(4) . . ?
N3 C34 S2 121.7(4) . . ?
C36 C35 C40 120.2(6) . . ?
C36 C35 N4 125.9(6) . . ?
C40 C35 N4 113.9(5) . . ?
C35 C36 C37 118.7(6) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C36 C37 C38 121.4(6) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 117.8(6) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
C39 C40 C35 121.5(6) . . ?
C39 C40 S2 127.9(5) . . ?
C35 C40 S2 110.6(4) . . ?
C7 N2 P1 117.0(4) . . ?
C7 N2 H2A 121.5 . . ?
P1 N2 H2A 121.5 . . ?
C7 N1 C4 110.0(5) . . ?
C7 N1 Pd1 114.0(4) . . ?
C4 N1 Pd1 135.9(4) . . ?
C34 N3 P2 118.9(4) . . ?
C34 N3 H3A 120.6 . . ?
P2 N3 H3A 120.6 . . ?
C34 N4 C35 110.6(5) . . ?
C34 N4 Pd2 112.9(4) . . ?
C35 N4 Pd2 136.0(4) . . ?
N2 P1 C14 105.0(3) . . ?
N2 P1 C8 105.5(3) . . ?
C14 P1 C8 109.0(3) . . ?
N2 P1 Pd1 102.82(17) . . ?
C14 P1 Pd1 115.4(2) . . ?
C8 P1 Pd1 117.7(2) . . ?
N3 P2 C28 106.2(3) . . ?
N3 P2 C22 104.6(3) . . ?
C28 P2 C22 108.0(3) . . ?
N3 P2 Pd2 102.03(18) . . ?
C28 P2 Pd2 113.9(2) . . ?
C22 P2 Pd2 120.6(2) . . ?
C7 S1 C5 87.6(3) . . ?
C34 S2 C40 88.7(3) . . ?
C20 Pd1 N1 170.7(2) . . ?
C20 Pd1 P1 87.58(19) . . ?
N1 Pd1 P1 83.09(13) . . ?
C20 Pd1 Cl1 88.16(19) . . ?
N1 Pd1 Cl1 101.15(13) . . ?
P1 Pd1 Cl1 175.10(6) . . ?
C21 Pd2 P2 88.22(19) . . ?
C21 Pd2 N4 171.3(2) . . ?
P2 Pd2 N4 83.12(13) . . ?
C21 Pd2 Cl2 88.88(19) . . ?
P2 Pd2 Cl2 177.08(6) . . ?
N4 Pd2 Cl2 99.78(13) . . ?
 
_diffrn_measured_fraction_theta_max    0.972
_diffrn_reflns_theta_full              27.45
_diffrn_measured_fraction_theta_full   0.972
_refine_diff_density_max    2.248
_refine_diff_density_min   -0.894
_refine_diff_density_rms    0.148
