#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7014202
loop_
_publ_author_name
'Besenyei, Gábor'
'Párkányi, László'
'Szalontai, Gábor'
'Holly, Sándor'
'Pápai, Imre'
'Keresztury, Gábor'
'Nagy, Andrea'
_publ_section_title
;
 N-benzoylimido complexes of palladium. Synthesis, structural
 characterisation and structure-reactivity relationship.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2041
_journal_page_last               2050
_journal_paper_doi               10.1039/b403200d
_journal_year                    2004
_chemical_formula_sum            'C58 H51 Cl2 N O2 P4 Pd2'
_chemical_formula_weight         1201.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.224(5)
_cell_length_b                   21.224(5)
_cell_length_c                   14.230(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.63
_cell_measurement_theta_min      13.93
_cell_volume                     6410(2)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express'
_computing_data_reduction        'XCAD4 (Harms 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MO k\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24367
_diffrn_reflns_theta_full        31.97
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9938
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         22018
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0738P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                12729
_reflns_number_total             22018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403200d.txt
_cod_data_source_block           3f
_cod_database_code               7014202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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 0.007089(16) 0.718021(15) 0.21474(2) 0.03323(8) Uani 1 1 d . . .
Pd2 Pd -0.070557(17) 0.611116(15) 0.32958(2) 0.03294(8) Uani 1 1 d . . .
Cl1 Cl 0.09916(6) 0.77825(6) 0.20951(12) 0.0534(3) Uani 1 1 d . . .
Cl2 Cl -0.07638(7) 0.54586(6) 0.46268(9) 0.0536(3) Uani 1 1 d . . .
P1 P 0.05882(6) 0.63441(6) 0.14359(8) 0.0361(3) Uani 1 1 d . . .
P3 P -0.11473(6) 0.69421(6) 0.41171(8) 0.0357(3) Uani 1 1 d . . .
P4 P -0.02816(6) 0.53408(5) 0.23197(8) 0.0353(3) Uani 1 1 d . . .
P2 P -0.05255(6) 0.79649(5) 0.28775(8) 0.0322(2) Uani 1 1 d . . .
C1 C 0.0075(3) 0.5660(2) 0.1241(3) 0.0398(11) Uani 1 1 d . . .
H1A H 0.0318 0.5330 0.0941 0.052 Uiso 1 1 calc R . .
H1B H -0.0260 0.5780 0.0812 0.052 Uiso 1 1 calc R . .
C2 C -0.1251(2) 0.7665(2) 0.3408(3) 0.0380(10) Uani 1 1 d . . .
H2A H -0.1552 0.7578 0.2912 0.049 Uiso 1 1 calc R . .
H2B H -0.1429 0.7991 0.3805 0.049 Uiso 1 1 calc R . .
N1 N -0.07133(18) 0.66589(16) 0.2152(3) 0.0350(8) Uani 1 1 d . . .
C3 C -0.1248(3) 0.6670(2) 0.1680(4) 0.0462(12) Uani 1 1 d . . .
O1 O -0.1723(2) 0.6344(3) 0.1982(4) 0.0782(14) Uani 1 1 d . . .
C4 C -0.1355(3) 0.7030(2) 0.0804(4) 0.0482(12) Uani 1 1 d . . .
C5 C -0.1955(3) 0.7101(3) 0.0478(4) 0.0572(14) Uani 1 1 d . . .
H5 H -0.2284 0.6946 0.0843 0.074 Uiso 1 1 calc R . .
C6 C -0.2104(3) 0.7394(3) -0.0376(5) 0.0645(15) Uani 1 1 d . . .
H6 H -0.2521 0.7438 -0.0569 0.084 Uiso 1 1 calc R . .
C7 C -0.1602(3) 0.7619(3) -0.0936(4) 0.0601(15) Uani 1 1 d . . .
C8 C -0.1007(3) 0.7567(3) -0.0629(4) 0.0640(17) Uani 1 1 d . . .
H8 H -0.0678 0.7727 -0.0991 0.083 Uiso 1 1 calc R . .
C9 C -0.0871(3) 0.7266(3) 0.0258(4) 0.0561(14) Uani 1 1 d . . .
H9 H -0.0457 0.7231 0.0464 0.073 Uiso 1 1 calc R . .
O2 O -0.1686(3) 0.7873(3) -0.1795(4) 0.0887(16) Uani 1 1 d . . .
C10 C -0.2285(5) 0.7852(6) -0.2228(7) 0.113(3) Uani 1 1 d . . .
H10A H -0.2361 0.7435 -0.2466 0.158 Uiso 1 1 calc R . .
H10B H -0.2298 0.8149 -0.2737 0.158 Uiso 1 1 calc R . .
H10C H -0.2604 0.7957 -0.1775 0.158 Uiso 1 1 calc R . .
C1P C 0.0895(3) 0.6523(2) 0.0273(4) 0.0450(12) Uani 1 1 d . . .
C2P C 0.0544(3) 0.6430(3) -0.0530(4) 0.0603(15) Uani 1 1 d . . .
H2P H 0.0142 0.6256 -0.0498 0.078 Uiso 1 1 calc R . .
C3P C 0.0810(4) 0.6604(3) -0.1405(4) 0.081(2) Uani 1 1 d . . .
H3P H 0.0593 0.6515 -0.1958 0.105 Uiso 1 1 calc R . .
C4P C 0.1366(4) 0.6893(4) -0.1448(5) 0.086(2) Uani 1 1 d . . .
H4P H 0.1515 0.7039 -0.2022 0.111 Uiso 1 1 calc R . .
C5P C 0.1723(4) 0.6978(4) -0.0647(5) 0.084(2) Uani 1 1 d . . .
H5P H 0.2121 0.7159 -0.0691 0.109 Uiso 1 1 calc R . .
C6P C 0.1495(3) 0.6796(3) 0.0210(5) 0.0629(16) Uani 1 1 d . . .
H6P H 0.1736 0.6854 0.0749 0.082 Uiso 1 1 calc R . .
C7P C 0.1266(2) 0.6037(2) 0.2061(4) 0.0451(11) Uani 1 1 d . . .
C8P C 0.1484(3) 0.6308(3) 0.2883(4) 0.0543(13) Uani 1 1 d . . .
H8P H 0.1281 0.6661 0.3127 0.071 Uiso 1 1 calc R . .
C9P C 0.1995(3) 0.6062(4) 0.3339(5) 0.0710(18) Uani 1 1 d . . .
H9P H 0.2134 0.6252 0.3891 0.092 Uiso 1 1 calc R . .
C10P C 0.2299(4) 0.5561(4) 0.3021(7) 0.085(2) Uani 1 1 d . . .
H10P H 0.2635 0.5395 0.3358 0.110 Uiso 1 1 calc R . .
C11P C 0.2111(3) 0.5283(4) 0.2172(8) 0.092(3) Uani 1 1 d . . .
H11P H 0.2336 0.4944 0.1928 0.120 Uiso 1 1 calc R . .
C12P C 0.1583(3) 0.5515(3) 0.1689(5) 0.0635(16) Uani 1 1 d . . .
H12P H 0.1448 0.5327 0.1135 0.083 Uiso 1 1 calc R . .
C13P C -0.0804(2) 0.8540(2) 0.2031(4) 0.0386(10) Uani 1 1 d . . .
C14P C -0.1381(3) 0.8844(3) 0.2108(5) 0.0566(14) Uani 1 1 d . . .
H14P H -0.1654 0.8747 0.2598 0.074 Uiso 1 1 calc R . .
C15P C -0.1548(3) 0.9300(3) 0.1434(5) 0.0705(19) Uani 1 1 d . . .
H15P H -0.1933 0.9507 0.1480 0.092 Uiso 1 1 calc R . .
C16P C -0.1149(3) 0.9439(3) 0.0720(6) 0.074(2) Uani 1 1 d . . .
H16P H -0.1263 0.9743 0.0281 0.096 Uiso 1 1 calc R . .
C17P C -0.0590(3) 0.9142(3) 0.0636(5) 0.0664(17) Uani 1 1 d . . .
H17P H -0.0325 0.9241 0.0138 0.086 Uiso 1 1 calc R . .
C18P C -0.0409(3) 0.8693(3) 0.1283(4) 0.0499(13) Uani 1 1 d . . .
H18P H -0.0022 0.8491 0.1219 0.065 Uiso 1 1 calc R . .
C19P C -0.0171(2) 0.8434(2) 0.3814(3) 0.0357(10) Uani 1 1 d . . .
C20P C -0.0500(3) 0.8955(2) 0.4161(4) 0.0497(13) Uani 1 1 d . . .
H20P H -0.0879 0.9075 0.3885 0.065 Uiso 1 1 calc R . .
C21P C -0.0265(3) 0.9290(3) 0.4911(4) 0.0604(15) Uani 1 1 d . . .
H21P H -0.0488 0.9632 0.5150 0.078 Uiso 1 1 calc R . .
C22P C 0.0299(3) 0.9118(3) 0.5301(4) 0.0617(16) Uani 1 1 d . . .
H22P H 0.0462 0.9343 0.5806 0.080 Uiso 1 1 calc R . .
C23P C 0.0621(3) 0.8618(3) 0.4953(4) 0.0621(16) Uani 1 1 d . . .
H23P H 0.1006 0.8509 0.5221 0.081 Uiso 1 1 calc R . .
C24P C 0.0394(2) 0.8267(3) 0.4214(4) 0.0474(12) Uani 1 1 d . . .
H24P H 0.0620 0.7923 0.3988 0.062 Uiso 1 1 calc R . .
C25P C -0.0689(3) 0.7187(2) 0.5130(3) 0.0452(12) Uani 1 1 d . . .
C26P C -0.0897(3) 0.7677(3) 0.5719(4) 0.0544(13) Uani 1 1 d . . .
H26P H -0.1277 0.7880 0.5601 0.071 Uiso 1 1 calc R . .
C27P C -0.0528(4) 0.7850(3) 0.6476(5) 0.071(2) Uani 1 1 d . . .
H27P H -0.0666 0.8172 0.6870 0.093 Uiso 1 1 calc R . .
C28P C 0.0028(4) 0.7565(3) 0.6660(4) 0.075(2) Uani 1 1 d . . .
H28P H 0.0262 0.7686 0.7183 0.098 Uiso 1 1 calc R . .
C29P C 0.0251(4) 0.7096(3) 0.6080(5) 0.0689(18) Uani 1 1 d . . .
H29P H 0.0636 0.6904 0.6202 0.090 Uiso 1 1 calc R . .
C30P C -0.0107(3) 0.6915(2) 0.5312(4) 0.0525(14) Uani 1 1 d . . .
H30P H 0.0046 0.6606 0.4910 0.068 Uiso 1 1 calc R . .
C31P C -0.1930(3) 0.6815(2) 0.4590(5) 0.0557(14) Uani 1 1 d . . .
C32P C -0.2473(3) 0.6969(5) 0.4110(7) 0.101(3) Uani 1 1 d . . .
H32P H -0.2447 0.7150 0.3516 0.131 Uiso 1 1 calc R . .
C33P C -0.3059(4) 0.6855(6) 0.4513(9) 0.123(4) Uani 1 1 d . . .
H33P H -0.3423 0.6987 0.4208 0.159 Uiso 1 1 calc R . .
C34P C -0.3099(5) 0.6555(5) 0.5343(9) 0.118(3) Uani 1 1 d U . .
H34P H -0.3494 0.6445 0.5573 0.154 Uiso 1 1 calc R . .
C35P C -0.2577(5) 0.6408(5) 0.5858(9) 0.119(4) Uani 1 1 d U . .
H35P H -0.2615 0.6247 0.6463 0.155 Uiso 1 1 calc R . .
C36P C -0.1997(4) 0.6502(4) 0.5465(6) 0.082(2) Uani 1 1 d . . .
H36P H -0.1640 0.6358 0.5777 0.107 Uiso 1 1 calc R . .
C37P C 0.0321(2) 0.4808(2) 0.2782(3) 0.0401(10) Uani 1 1 d . . .
C38P C 0.0628(3) 0.4949(3) 0.3599(4) 0.0477(12) Uani 1 1 d . . .
H38P H 0.0521 0.5313 0.3926 0.062 Uiso 1 1 calc R . .
C39P C 0.1098(3) 0.4558(3) 0.3950(4) 0.0630(16) Uani 1 1 d . . .
H39P H 0.1312 0.4660 0.4500 0.082 Uiso 1 1 calc R . .
C40P C 0.1239(3) 0.4017(3) 0.3466(5) 0.0615(16) Uani 1 1 d . . .
H40P H 0.1559 0.3757 0.3687 0.080 Uiso 1 1 calc R . .
C41P C 0.0927(4) 0.3853(3) 0.2680(5) 0.0688(18) Uani 1 1 d . . .
H41P H 0.1013 0.3472 0.2383 0.089 Uiso 1 1 calc R . .
C42P C 0.0474(3) 0.4260(3) 0.2315(4) 0.0587(15) Uani 1 1 d . . .
H42P H 0.0274 0.4162 0.1753 0.076 Uiso 1 1 calc R . .
C43P C -0.0889(3) 0.4826(2) 0.1860(3) 0.0456(12) Uani 1 1 d . . .
C44P C -0.1434(4) 0.4725(4) 0.2414(5) 0.079(2) Uani 1 1 d . . .
H44P H -0.1466 0.4908 0.3006 0.103 Uiso 1 1 calc R . .
C45P C -0.1912(4) 0.4357(4) 0.2077(7) 0.091(2) Uani 1 1 d . . .
H45P H -0.2271 0.4293 0.2438 0.118 Uiso 1 1 calc R . .
C46P C -0.1862(4) 0.4084(4) 0.1209(7) 0.085(2) Uani 1 1 d . . .
H46P H -0.2192 0.3839 0.0983 0.111 Uiso 1 1 calc R . .
C47P C -0.1348(4) 0.4163(3) 0.0683(5) 0.0709(18) Uani 1 1 d . . .
H47P H -0.1318 0.3963 0.0103 0.092 Uiso 1 1 calc R . .
C48P C -0.0864(3) 0.4537(3) 0.0993(4) 0.0590(15) Uani 1 1 d . . .
H48P H -0.0513 0.4597 0.0612 0.077 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Pd1 P1 88.39(11) . . ?
N1 Pd1 P2 86.68(11) . . ?
P1 Pd1 P2 175.04(5) . . ?
N1 Pd1 Cl1 178.30(13) . . ?
P1 Pd1 Cl1 90.50(5) . . ?
P2 Pd1 Cl1 94.43(5) . . ?
N1 Pd1 Pd2 35.77(11) . . ?
P1 Pd1 Pd2 85.71(3) . . ?
P2 Pd1 Pd2 89.96(3) . . ?
Cl1 Pd1 Pd2 145.41(4) . . ?
N1 Pd2 P3 87.98(11) . . ?
N1 Pd2 P4 85.74(11) . . ?
P3 Pd2 P4 173.64(4) . . ?
N1 Pd2 Cl2 176.46(12) . . ?
P3 Pd2 Cl2 91.19(5) . . ?
P4 Pd2 Cl2 95.01(5) . . ?
N1 Pd2 Pd1 35.73(11) . . ?
P3 Pd2 Pd1 85.83(3) . . ?
P4 Pd2 Pd1 89.67(3) . . ?
Cl2 Pd2 Pd1 147.63(4) . . ?
C7P P1 C1P 103.7(3) . . ?
C7P P1 C1 105.1(2) . . ?
C1P P1 C1 104.0(2) . . ?
C7P P1 Pd1 115.87(18) . . ?
C1P P1 Pd1 113.99(17) . . ?
C1 P1 Pd1 112.95(17) . . ?
C31P P3 C25P 103.8(3) . . ?
C31P P3 C2 102.5(2) . . ?
C25P P3 C2 105.1(2) . . ?
C31P P3 Pd2 116.46(18) . . ?
C25P P3 Pd2 113.70(18) . . ?
C2 P3 Pd2 113.87(16) . . ?
C43P P4 C37P 104.7(2) . . ?
C43P P4 C1 102.3(2) . . ?
C37P P4 C1 103.9(2) . . ?
C43P P4 Pd2 111.35(18) . . ?
C37P P4 Pd2 119.34(16) . . ?
C1 P4 Pd2 113.47(15) . . ?
C13P P2 C19P 104.6(2) . . ?
C13P P2 C2 103.6(2) . . ?
C19P P2 C2 103.6(2) . . ?
C13P P2 Pd1 111.17(17) . . ?
C19P P2 Pd1 119.35(16) . . ?
C2 P2 Pd1 113.03(15) . . ?
P1 C1 P4 114.2(2) . . ?
P2 C2 P3 114.4(2) . . ?
C3 N1 Pd1 134.8(3) . . ?
C3 N1 Pd2 115.6(3) . . ?
Pd1 N1 Pd2 108.50(18) . . ?
O1 C3 N1 119.4(5) . . ?
O1 C3 C4 115.8(5) . . ?
N1 C3 C4 124.8(5) . . ?
C5 C4 C9 117.5(5) . . ?
C5 C4 C3 119.2(5) . . ?
C9 C4 C3 123.1(5) . . ?
C4 C5 C6 123.8(6) . . ?
C5 C6 C7 117.9(6) . . ?
C8 C7 O2 116.9(6) . . ?
C8 C7 C6 120.0(6) . . ?
O2 C7 C6 123.1(6) . . ?
C7 C8 C9 120.5(6) . . ?
C4 C9 C8 120.3(6) . . ?
C7 O2 C10 120.1(6) . . ?
C2P C1P C6P 119.8(5) . . ?
C2P C1P P1 122.0(4) . . ?
C6P C1P P1 118.1(4) . . ?
C1P C2P C3P 118.4(6) . . ?
C4P C3P C2P 120.9(7) . . ?
C3P C4P C5P 120.7(7) . . ?
C6P C5P C4P 120.3(7) . . ?
C5P C6P C1P 119.7(7) . . ?
C8P C7P C12P 119.2(5) . . ?
C8P C7P P1 122.1(4) . . ?
C12P C7P P1 118.8(4) . . ?
C9P C8P C7P 120.5(6) . . ?
C10P C9P C8P 122.0(8) . . ?
C9P C10P C11P 119.7(7) . . ?
C12P C11P C10P 120.1(7) . . ?
C7P C12P C11P 118.5(7) . . ?
C14P C13P C18P 118.9(5) . . ?
C14P C13P P2 123.2(4) . . ?
C18P C13P P2 117.9(4) . . ?
C13P C14P C15P 119.2(6) . . ?
C16P C15P C14P 120.2(6) . . ?
C17P C16P C15P 121.0(6) . . ?
C16P C17P C18P 120.6(6) . . ?
C17P C18P C13P 120.2(6) . . ?
C24P C19P C20P 119.6(5) . . ?
C24P C19P P2 121.4(4) . . ?
C20P C19P P2 118.9(4) . . ?
C21P C20P C19P 120.2(5) . . ?
C22P C21P C20P 119.5(6) . . ?
C23P C22P C21P 120.1(5) . . ?
C22P C23P C24P 121.8(6) . . ?
C19P C24P C23P 118.9(5) . . ?
C30P C25P C26P 118.4(5) . . ?
C30P C25P P3 120.4(4) . . ?
C26P C25P P3 121.1(5) . . ?
C27P C26P C25P 118.9(6) . . ?
C28P C27P C26P 121.8(6) . . ?
C27P C28P C29P 120.5(6) . . ?
C28P C29P C30P 119.0(7) . . ?
C29P C30P C25P 121.4(6) . . ?
C32P C31P C36P 117.6(6) . . ?
C32P C31P P3 123.1(5) . . ?
C36P C31P P3 119.2(5) . . ?
C31P C32P C33P 120.1(8) . . ?
C34P C33P C32P 120.1(10) . . ?
C33P C34P C35P 122.0(9) . . ?
C34P C35P C36P 118.5(10) . . ?
C35P C36P C31P 121.2(8) . . ?
C38P C37P C42P 118.8(5) . . ?
C38P C37P P4 120.3(4) . . ?
C42P C37P P4 120.9(4) . . ?
C37P C38P C39P 121.1(5) . . ?
C40P C39P C38P 118.4(6) . . ?
C41P C40P C39P 121.7(6) . . ?
C40P C41P C42P 119.3(6) . . ?
C37P C42P C41P 120.5(6) . . ?
C48P C43P C44P 117.6(6) . . ?
C48P C43P P4 124.3(5) . . ?
C44P C43P P4 118.1(4) . . ?
C45P C44P C43P 119.8(7) . . ?
C44P C45P C46P 120.1(8) . . ?
C47P C46P C45P 121.2(7) . . ?
C46P C47P C48P 120.3(7) . . ?
C47P C48P C43P 121.0(6) . . ?
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 N1 1.999(4) . ?
Pd1 P1 2.3194(13) . ?
Pd1 P2 2.3357(13) . ?
Pd1 Cl1 2.3363(14) . ?
Pd1 Pd2 3.2457(7) . ?
Pd2 N1 2.001(4) . ?
Pd2 P3 2.3141(13) . ?
Pd2 P4 2.3264(12) . ?
Pd2 Cl2 2.3497(13) . ?
P1 C7P 1.812(6) . ?
P1 C1P 1.818(5) . ?
P1 C1 1.837(5) . ?
P3 C31P 1.813(5) . ?
P3 C25P 1.815(5) . ?
P3 C2 1.849(5) . ?
P4 C43P 1.813(5) . ?
P4 C37P 1.829(5) . ?
P4 C1 1.840(5) . ?
P2 C13P 1.814(5) . ?
P2 C19P 1.826(5) . ?
P2 C2 1.830(5) . ?
N1 C3 1.319(7) . ?
C3 O1 1.295(7) . ?
C3 C4 1.479(7) . ?
C4 C5 1.363(8) . ?
C4 C9 1.382(8) . ?
C5 C6 1.402(9) . ?
C6 C7 1.415(9) . ?
C7 C8 1.340(9) . ?
C7 O2 1.348(7) . ?
C8 C9 1.445(8) . ?
O2 C10 1.415(10) . ?
C1P C2P 1.380(8) . ?
C1P C6P 1.401(8) . ?
C2P C3P 1.416(8) . ?
C3P C4P 1.332(11) . ?
C4P C5P 1.381(12) . ?
C5P C6P 1.368(9) . ?
C7P C8P 1.383(8) . ?
C7P C12P 1.401(8) . ?
C8P C9P 1.370(9) . ?
C9P C10P 1.323(11) . ?
C10P C11P 1.403(13) . ?
C11P C12P 1.403(10) . ?
C13P C14P 1.388(7) . ?
C13P C18P 1.393(7) . ?
C14P C15P 1.408(8) . ?
C15P C16P 1.355(10) . ?
C16P C17P 1.348(10) . ?
C17P C18P 1.380(8) . ?
C19P C24P 1.374(7) . ?
C19P C20P 1.397(7) . ?
C20P C21P 1.376(8) . ?
C21P C22P 1.371(9) . ?
C22P C23P 1.356(9) . ?
C23P C24P 1.376(8) . ?
C25P C30P 1.387(8) . ?
C25P C26P 1.407(7) . ?
C26P C27P 1.382(9) . ?
C27P C28P 1.352(11) . ?
C28P C29P 1.376(10) . ?
C29P C30P 1.385(8) . ?
C31P C32P 1.379(10) . ?
C31P C36P 1.419(10) . ?
C32P C33P 1.390(11) . ?
C33P C34P 1.345(15) . ?
C34P C35P 1.365(16) . ?
C35P C36P 1.365(10) . ?
C37P C38P 1.366(7) . ?
C37P C42P 1.378(7) . ?
C38P C39P 1.392(8) . ?
C39P C40P 1.372(9) . ?
C40P C41P 1.347(10) . ?
C41P C42P 1.392(9) . ?
C43P C48P 1.380(7) . ?
C43P C44P 1.415(9) . ?
C44P C45P 1.366(10) . ?
C45P C46P 1.369(12) . ?
C46P C47P 1.333(11) . ?
C47P C48P 1.371(9) . ?
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
P1 Pd1 Pd2 N1 -93.20(19) . . . . ?
P2 Pd1 Pd2 N1 84.37(19) . . . . ?
Cl1 Pd1 Pd2 N1 -177.9(2) . . . . ?
N1 Pd1 Pd2 P3 -92.35(19) . . . . ?
P1 Pd1 Pd2 P3 174.44(5) . . . . ?
P2 Pd1 Pd2 P3 -7.98(4) . . . . ?
Cl1 Pd1 Pd2 P3 89.79(7) . . . . ?
N1 Pd1 Pd2 P4 83.14(19) . . . . ?
P1 Pd1 Pd2 P4 -10.06(4) . . . . ?
P2 Pd1 Pd2 P4 167.51(4) . . . . ?
Cl1 Pd1 Pd2 P4 -94.72(7) . . . . ?
N1 Pd1 Pd2 Cl2 -178.0(2) . . . . ?
P1 Pd1 Pd2 Cl2 88.81(8) . . . . ?
P2 Pd1 Pd2 Cl2 -93.62(8) . . . . ?
Cl1 Pd1 Pd2 Cl2 4.15(10) . . . . ?
N1 Pd1 P1 C7P -121.7(2) . . . . ?
P2 Pd1 P1 C7P -115.3(5) . . . . ?
Cl1 Pd1 P1 C7P 59.59(19) . . . . ?
Pd2 Pd1 P1 C7P -85.99(19) . . . . ?
N1 Pd1 P1 C1P 118.0(2) . . . . ?
P2 Pd1 P1 C1P 124.4(5) . . . . ?
Cl1 Pd1 P1 C1P -60.7(2) . . . . ?
Pd2 Pd1 P1 C1P 153.7(2) . . . . ?
N1 Pd1 P1 C1 -0.4(2) . . . . ?
P2 Pd1 P1 C1 6.0(6) . . . . ?
Cl1 Pd1 P1 C1 -179.07(17) . . . . ?
Pd2 Pd1 P1 C1 35.35(17) . . . . ?
N1 Pd2 P3 C31P 116.3(3) . . . . ?
P4 Pd2 P3 C31P 106.9(5) . . . . ?
Cl2 Pd2 P3 C31P -60.2(3) . . . . ?
Pd1 Pd2 P3 C31P 152.0(3) . . . . ?
N1 Pd2 P3 C25P -123.0(2) . . . . ?
P4 Pd2 P3 C25P -132.4(5) . . . . ?
Cl2 Pd2 P3 C25P 60.46(19) . . . . ?
Pd1 Pd2 P3 C25P -87.27(19) . . . . ?
N1 Pd2 P3 C2 -2.7(2) . . . . ?
P4 Pd2 P3 C2 -12.1(5) . . . . ?
Cl2 Pd2 P3 C2 -179.24(18) . . . . ?
Pd1 Pd2 P3 C2 33.03(17) . . . . ?
N1 Pd2 P4 C43P -94.8(2) . . . . ?
P3 Pd2 P4 C43P -85.4(5) . . . . ?
Cl2 Pd2 P4 C43P 81.69(19) . . . . ?
Pd1 Pd2 P4 C43P -130.38(18) . . . . ?
N1 Pd2 P4 C37P 143.0(2) . . . . ?
P3 Pd2 P4 C37P 152.4(4) . . . . ?
Cl2 Pd2 P4 C37P -40.48(19) . . . . ?
Pd1 Pd2 P4 C37P 107.45(19) . . . . ?
N1 Pd2 P4 C1 20.0(2) . . . . ?
P3 Pd2 P4 C1 29.4(5) . . . . ?
Cl2 Pd2 P4 C1 -163.48(19) . . . . ?
Pd1 Pd2 P4 C1 -15.55(19) . . . . ?
N1 Pd1 P2 C13P -97.7(2) . . . . ?
P1 Pd1 P2 C13P -104.1(5) . . . . ?
Cl1 Pd1 P2 C13P 81.02(17) . . . . ?
Pd2 Pd1 P2 C13P -133.33(16) . . . . ?
N1 Pd1 P2 C19P 140.5(2) . . . . ?
P1 Pd1 P2 C19P 134.1(5) . . . . ?
Cl1 Pd1 P2 C19P -40.83(18) . . . . ?
Pd2 Pd1 P2 C19P 104.82(17) . . . . ?
N1 Pd1 P2 C2 18.3(2) . . . . ?
P1 Pd1 P2 C2 11.9(6) . . . . ?
Cl1 Pd1 P2 C2 -163.02(18) . . . . ?
Pd2 Pd1 P2 C2 -17.37(18) . . . . ?
C7P P1 C1 P4 68.6(3) . . . . ?
C1P P1 C1 P4 177.2(3) . . . . ?
Pd1 P1 C1 P4 -58.7(3) . . . . ?
C43P P4 C1 P1 166.3(3) . . . . ?
C37P P4 C1 P1 -84.9(3) . . . . ?
Pd2 P4 C1 P1 46.2(3) . . . . ?
C13P P2 C2 P3 167.1(3) . . . . ?
C19P P2 C2 P3 -84.0(3) . . . . ?
Pd1 P2 C2 P3 46.7(3) . . . . ?
C31P P3 C2 P2 176.1(3) . . . . ?
C25P P3 C2 P2 67.9(3) . . . . ?
Pd2 P3 C2 P2 -57.2(3) . . . . ?
P1 Pd1 N1 C3 -108.0(5) . . . . ?
P2 Pd1 N1 C3 72.5(5) . . . . ?
Cl1 Pd1 N1 C3 -58(4) . . . . ?
Pd2 Pd1 N1 C3 167.1(6) . . . . ?
P1 Pd1 N1 Pd2 84.90(15) . . . . ?
P2 Pd1 N1 Pd2 -94.55(16) . . . . ?
Cl1 Pd1 N1 Pd2 134(4) . . . . ?
P3 Pd2 N1 C3 -84.2(4) . . . . ?
P4 Pd2 N1 C3 94.7(4) . . . . ?
Cl2 Pd2 N1 C3 -8(2) . . . . ?
Pd1 Pd2 N1 C3 -169.9(5) . . . . ?
P3 Pd2 N1 Pd1 85.65(15) . . . . ?
P4 Pd2 N1 Pd1 -95.39(16) . . . . ?
Cl2 Pd2 N1 Pd1 162.3(17) . . . . ?
Pd1 N1 C3 O1 -165.6(4) . . . . ?
Pd2 N1 C3 O1 0.8(7) . . . . ?
Pd1 N1 C3 C4 15.1(8) . . . . ?
Pd2 N1 C3 C4 -178.5(4) . . . . ?
O1 C3 C4 C5 12.9(8) . . . . ?
N1 C3 C4 C5 -167.8(5) . . . . ?
O1 C3 C4 C9 -162.7(6) . . . . ?
N1 C3 C4 C9 16.6(9) . . . . ?
C9 C4 C5 C6 0.5(9) . . . . ?
C3 C4 C5 C6 -175.3(6) . . . . ?
C4 C5 C6 C7 1.0(10) . . . . ?
C5 C6 C7 C8 -2.1(10) . . . . ?
C5 C6 C7 O2 175.7(6) . . . . ?
O2 C7 C8 C9 -176.2(6) . . . . ?
C6 C7 C8 C9 1.8(10) . . . . ?
C5 C4 C9 C8 -0.9(9) . . . . ?
C3 C4 C9 C8 174.8(5) . . . . ?
C7 C8 C9 C4 -0.3(10) . . . . ?
C8 C7 O2 C10 170.0(8) . . . . ?
C6 C7 O2 C10 -7.9(11) . . . . ?
C7P P1 C1P C2P 143.0(5) . . . . ?
C1 P1 C1P C2P 33.3(5) . . . . ?
Pd1 P1 C1P C2P -90.1(5) . . . . ?
C7P P1 C1P C6P -40.4(5) . . . . ?
C1 P1 C1P C6P -150.1(5) . . . . ?
Pd1 P1 C1P C6P 86.5(5) . . . . ?
C6P C1P C2P C3P 1.2(9) . . . . ?
P1 C1P C2P C3P 177.6(5) . . . . ?
C1P C2P C3P C4P -4.8(11) . . . . ?
C2P C3P C4P C5P 6.0(13) . . . . ?
C3P C4P C5P C6P -3.6(13) . . . . ?
C4P C5P C6P C1P 0.0(12) . . . . ?
C2P C1P C6P C5P 1.1(10) . . . . ?
P1 C1P C6P C5P -175.5(6) . . . . ?
C1P P1 C7P C8P 122.0(5) . . . . ?
C1 P1 C7P C8P -129.2(5) . . . . ?
Pd1 P1 C7P C8P -3.7(5) . . . . ?
C1P P1 C7P C12P -56.9(5) . . . . ?
C1 P1 C7P C12P 51.9(5) . . . . ?
Pd1 P1 C7P C12P 177.4(4) . . . . ?
C12P C7P C8P C9P -1.4(9) . . . . ?
P1 C7P C8P C9P 179.6(5) . . . . ?
C7P C8P C9P C10P 0.0(10) . . . . ?
C8P C9P C10P C11P 2.4(12) . . . . ?
C9P C10P C11P C12P -3.3(12) . . . . ?
C8P C7P C12P C11P 0.5(9) . . . . ?
P1 C7P C12P C11P 179.4(5) . . . . ?
C10P C11P C12P C7P 1.9(11) . . . . ?
C19P P2 C13P C14P -84.0(5) . . . . ?
C2 P2 C13P C14P 24.2(5) . . . . ?
Pd1 P2 C13P C14P 145.9(4) . . . . ?
C19P P2 C13P C18P 94.4(4) . . . . ?
C2 P2 C13P C18P -157.3(4) . . . . ?
Pd1 P2 C13P C18P -35.7(4) . . . . ?
C18P C13P C14P C15P -0.6(9) . . . . ?
P2 C13P C14P C15P 177.8(5) . . . . ?
C13P C14P C15P C16P 0.1(10) . . . . ?
C14P C15P C16P C17P 0.5(11) . . . . ?
C15P C16P C17P C18P -0.6(11) . . . . ?
C16P C17P C18P C13P 0.1(10) . . . . ?
C14P C13P C18P C17P 0.5(8) . . . . ?
P2 C13P C18P C17P -178.0(5) . . . . ?
C13P P2 C19P C24P -136.7(4) . . . . ?
C2 P2 C19P C24P 115.1(4) . . . . ?
Pd1 P2 C19P C24P -11.6(5) . . . . ?
C13P P2 C19P C20P 46.6(5) . . . . ?
C2 P2 C19P C20P -61.6(4) . . . . ?
Pd1 P2 C19P C20P 171.7(4) . . . . ?
C24P C19P C20P C21P -1.3(8) . . . . ?
P2 C19P C20P C21P 175.4(5) . . . . ?
C19P C20P C21P C22P 1.3(9) . . . . ?
C20P C21P C22P C23P -0.3(10) . . . . ?
C21P C22P C23P C24P -0.7(10) . . . . ?
C20P C19P C24P C23P 0.4(8) . . . . ?
P2 C19P C24P C23P -176.3(4) . . . . ?
C22P C23P C24P C19P 0.6(9) . . . . ?
C31P P3 C25P C30P 132.3(5) . . . . ?
C2 P3 C25P C30P -120.4(5) . . . . ?
Pd2 P3 C25P C30P 4.8(5) . . . . ?
C31P P3 C25P C26P -51.0(5) . . . . ?
C2 P3 C25P C26P 56.3(5) . . . . ?
Pd2 P3 C25P C26P -178.5(4) . . . . ?
C30P C25P C26P C27P -2.6(8) . . . . ?
P3 C25P C26P C27P -179.4(5) . . . . ?
C25P C26P C27P C28P 0.4(10) . . . . ?
C26P C27P C28P C29P 1.3(11) . . . . ?
C27P C28P C29P C30P -0.9(11) . . . . ?
C28P C29P C30P C25P -1.4(10) . . . . ?
C26P C25P C30P C29P 3.1(9) . . . . ?
P3 C25P C30P C29P 179.9(5) . . . . ?
C25P P3 C31P C32P 142.2(7) . . . . ?
C2 P3 C31P C32P 33.1(8) . . . . ?
Pd2 P3 C31P C32P -91.9(7) . . . . ?
C25P P3 C31P C36P -42.5(6) . . . . ?
C2 P3 C31P C36P -151.6(5) . . . . ?
Pd2 P3 C31P C36P 83.4(6) . . . . ?
C36P C31P C32P C33P 4.2(14) . . . . ?
P3 C31P C32P C33P 179.6(9) . . . . ?
C31P C32P C33P C34P -4.6(18) . . . . ?
C32P C33P C34P C35P 6.4(19) . . . . ?
C33P C34P C35P C36P -7.9(18) . . . . ?
C34P C35P C36P C31P 7.5(15) . . . . ?
C32P C31P C36P C35P -5.8(12) . . . . ?
P3 C31P C36P C35P 178.6(8) . . . . ?
C43P P4 C37P C38P -141.2(4) . . . . ?
C1 P4 C37P C38P 111.8(4) . . . . ?
Pd2 P4 C37P C38P -15.8(5) . . . . ?
C43P P4 C37P C42P 39.0(5) . . . . ?
C1 P4 C37P C42P -68.0(5) . . . . ?
Pd2 P4 C37P C42P 164.5(4) . . . . ?
C42P C37P C38P C39P 1.4(8) . . . . ?
P4 C37P C38P C39P -178.4(5) . . . . ?
C37P C38P C39P C40P -1.3(9) . . . . ?
C38P C39P C40P C41P -1.4(10) . . . . ?
C39P C40P C41P C42P 3.9(11) . . . . ?
C38P C37P C42P C41P 1.2(9) . . . . ?
P4 C37P C42P C41P -179.1(5) . . . . ?
C40P C41P C42P C37P -3.8(11) . . . . ?
C37P P4 C43P C48P -81.1(5) . . . . ?
C1 P4 C43P C48P 27.0(6) . . . . ?
Pd2 P4 C43P C48P 148.6(5) . . . . ?
C37P P4 C43P C44P 100.6(6) . . . . ?
C1 P4 C43P C44P -151.2(5) . . . . ?
Pd2 P4 C43P C44P -29.7(6) . . . . ?
C48P C43P C44P C45P -0.6(11) . . . . ?
P4 C43P C44P C45P 177.7(7) . . . . ?
C43P C44P C45P C46P 0.5(14) . . . . ?
C44P C45P C46P C47P 0.8(15) . . . . ?
C45P C46P C47P C48P -1.9(13) . . . . ?
C46P C47P C48P C43P 1.7(11) . . . . ?
C44P C43P C48P C47P -0.4(9) . . . . ?
P4 C43P C48P C47P -178.6(5) . . . . ?
