#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:29:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179973 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/67/7026714.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_7026714
loop_
_publ_author_name
'Balakrishna, Maravanji S.'
'Venkateswaran, Ramalingam'
'Mague, Joel T.'
_publ_section_title
;
 Transition metal chemistry of cyclodiphosphanes containing phosphine and
 amide-phosphine functionalities: formation of a stable dipalladium(II)
 complex containing a Pd-P σ-bond.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11149
_journal_page_last               11162
_journal_paper_doi               10.1039/c0dt00614a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '2(C44 H46 Cl2 N2 O3 P4 Pd2), C3 H5 Cl Pd'
_chemical_formula_sum            'C91 H97 Cl5 N4 O6 P8 Pd5'
_chemical_formula_weight         2299.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.282(1)
_cell_angle_beta                 92.342(1)
_cell_angle_gamma                99.743(1)
_cell_formula_units_Z            1
_cell_length_a                   10.9307(6)
_cell_length_b                   14.9928(8)
_cell_length_c                   16.6719(8)
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.691
_cell_measurement_theta_min      2.335
_cell_volume                     2415.2(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006a)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41376
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.9044
_exptl_absorpt_correction_T_min  0.7544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            'Clear yellow'
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.168
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         11233
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0740P)²+9.4078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                9104
_reflns_number_total             11233
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0dt00614a.txt
_cod_data_source_block           14b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.14717(3) 0.06061(3) 0.24366(2) 0.01948(10) Uani 1 1 d . . .
Pd2 Pd 0.02970(3) 0.23379(3) 0.49634(2) 0.01986(10) Uani 1 1 d . . .
Cl1 Cl -0.01996(10) -0.02067(9) 0.12772(8) 0.0264(2) Uani 1 1 d . . .
Cl2 Cl -0.00539(10) 0.10069(9) 0.34689(8) 0.0269(2) Uani 1 1 d . . .
P1 P 0.28316(11) 0.02873(9) 0.14423(8) 0.0218(2) Uani 1 1 d . . .
P2 P 0.29714(11) 0.14473(9) 0.35778(8) 0.0212(2) Uani 1 1 d . . .
P3 P 0.23647(11) 0.24286(9) 0.50929(8) 0.0242(3) Uani 1 1 d . . .
P4 P 0.03255(11) 0.35386(9) 0.63346(8) 0.0226(2) Uani 1 1 d . . .
O1 O 0.4404(3) 0.1462(3) 0.3386(2) 0.0274(7) Uani 1 1 d . . .
O2 O -0.1619(3) 0.2304(3) 0.4833(2) 0.0265(7) Uani 1 1 d . . .
O3 O 0.3115(3) 0.3025(3) 0.5980(2) 0.0347(9) Uani 1 1 d . . .
N1 N 0.2766(4) 0.1276(3) 0.4482(3) 0.0244(8) Uani 1 1 d . . .
N2 N 0.2914(4) 0.2640(3) 0.4211(3) 0.0247(8) Uani 1 1 d . . .
C1 C 0.3090(5) 0.1282(4) 0.1084(3) 0.0262(10) Uani 1 1 d . . .
C2 C 0.2035(5) 0.1637(4) 0.0909(3) 0.0291(10) Uani 1 1 d . . .
H2 H 0.1219 0.1335 0.0954 0.035 Uiso 1 1 calc R . .
C3 C 0.2199(6) 0.2428(4) 0.0672(4) 0.0363(12) Uani 1 1 d . . .
H3 H 0.1494 0.2668 0.0555 0.044 Uiso 1 1 calc R . .
C4 C 0.3391(6) 0.2871(4) 0.0606(4) 0.0365(12) Uani 1 1 d . . .
H4 H 0.3497 0.3410 0.0442 0.044 Uiso 1 1 calc R . .
C5 C 0.4429(5) 0.2526(4) 0.0778(3) 0.0346(12) Uani 1 1 d . . .
H5 H 0.5242 0.2827 0.0728 0.042 Uiso 1 1 calc R . .
C6 C 0.4277(5) 0.1739(4) 0.1025(3) 0.0290(10) Uani 1 1 d . . .
H6 H 0.4988 0.1514 0.1153 0.035 Uiso 1 1 calc R . .
C7 C 0.2290(4) -0.0904(4) 0.0462(3) 0.0258(10) Uani 1 1 d . . .
C8 C 0.1995(5) -0.0934(4) -0.0368(3) 0.0314(11) Uani 1 1 d . . .
H8 H 0.2105 -0.0327 -0.0434 0.038 Uiso 1 1 calc R . .
C9 C 0.1538(6) -0.1861(4) -0.1106(4) 0.0399(13) Uani 1 1 d . . .
H9 H 0.1321 -0.1885 -0.1674 0.048 Uiso 1 1 calc R . .
C10 C 0.1399(6) -0.2743(4) -0.1013(4) 0.0419(14) Uani 1 1 d . . .
H10 H 0.1102 -0.3375 -0.1517 0.050 Uiso 1 1 calc R . .
C11 C 0.1694(6) -0.2705(4) -0.0179(4) 0.0444(14) Uani 1 1 d . . .
H11 H 0.1593 -0.3313 -0.0116 0.053 Uiso 1 1 calc R . .
C12 C 0.2135(6) -0.1787(4) 0.0563(4) 0.0365(12) Uani 1 1 d . . .
H12 H 0.2328 -0.1764 0.1134 0.044 Uiso 1 1 calc R . .
C13 C 0.4369(4) 0.0220(4) 0.1833(3) 0.0229(9) Uani 1 1 d . . .
C14 C 0.5053(4) -0.0401(4) 0.1207(3) 0.0295(11) Uani 1 1 d . . .
H14 H 0.4682 -0.0794 0.0604 0.035 Uiso 1 1 calc R . .
C15 C 0.6255(5) -0.0449(4) 0.1453(4) 0.0329(12) Uani 1 1 d . . .
H15 H 0.6705 -0.0868 0.1021 0.039 Uiso 1 1 calc R . .
C16 C 0.6800(4) 0.0122(4) 0.2337(3) 0.0299(11) Uani 1 1 d . . .
H16 H 0.7626 0.0091 0.2507 0.036 Uiso 1 1 calc R . .
C17 C 0.6149(4) 0.0736(4) 0.2972(3) 0.0254(10) Uani 1 1 d . . .
H17 H 0.6520 0.1119 0.3576 0.030 Uiso 1 1 calc R . .
C18 C 0.4942(4) 0.0780(3) 0.2709(3) 0.0217(9) Uani 1 1 d . . .
C19 C 0.2780(5) 0.0404(4) 0.4678(4) 0.0315(11) Uani 1 1 d . . .
C20 C 0.3005(6) -0.0469(4) 0.3848(4) 0.0386(13) Uani 1 1 d . . .
H20A H 0.2369 -0.0617 0.3352 0.058 Uiso 1 1 calc R . .
H20B H 0.2955 -0.1064 0.3960 0.058 Uiso 1 1 calc R . .
H20C H 0.3837 -0.0294 0.3692 0.058 Uiso 1 1 calc R . .
C21 C 0.3822(8) 0.0724(6) 0.5440(5) 0.0586(19) Uani 1 1 d . . .
H21A H 0.4617 0.0961 0.5272 0.088 Uiso 1 1 calc R . .
H21B H 0.3886 0.0147 0.5560 0.088 Uiso 1 1 calc R . .
H21C H 0.3633 0.1268 0.5978 0.088 Uiso 1 1 calc R . .
C22 C 0.1563(7) 0.0122(5) 0.4974(6) 0.0573(19) Uani 1 1 d . . .
H22A H 0.1455 0.0680 0.5533 0.086 Uiso 1 1 calc R . .
H22B H 0.1562 -0.0479 0.5070 0.086 Uiso 1 1 calc R . .
H22C H 0.0876 -0.0022 0.4513 0.086 Uiso 1 1 calc R . .
C23 C -0.1294(5) 0.3644(4) 0.6311(3) 0.0260(10) Uani 1 1 d . . .
C24 C -0.2048(4) 0.2953(4) 0.5514(3) 0.0266(10) Uani 1 1 d . . .
C25 C -0.3345(5) 0.2984(4) 0.5473(4) 0.0310(11) Uani 1 1 d . . .
H25 H -0.3894 0.2540 0.4943 0.037 Uiso 1 1 calc R . .
C26 C -0.3813(5) 0.3656(4) 0.6200(4) 0.0343(12) Uani 1 1 d . . .
H26 H -0.4682 0.3657 0.6161 0.041 Uiso 1 1 calc R . .
C27 C -0.3038(5) 0.4331(4) 0.6988(4) 0.0342(12) Uani 1 1 d . . .
H27 H -0.3373 0.4785 0.7480 0.041 Uiso 1 1 calc R . .
C28 C -0.1779(5) 0.4326(4) 0.7038(4) 0.0330(11) Uani 1 1 d . . .
H28 H -0.1237 0.4785 0.7567 0.040 Uiso 1 1 calc R . .
C29 C 0.1271(4) 0.4778(3) 0.6638(3) 0.0248(10) Uani 1 1 d . . .
C30 C 0.0848(5) 0.5396(4) 0.6311(4) 0.0303(11) Uani 1 1 d . . .
H30 H 0.0034 0.5193 0.5988 0.036 Uiso 1 1 calc R . .
C31 C 0.1599(5) 0.6308(4) 0.6449(4) 0.0375(13) Uani 1 1 d . . .
H31 H 0.1313 0.6722 0.6213 0.045 Uiso 1 1 calc R . .
C32 C 0.2790(5) 0.6605(4) 0.6946(4) 0.0379(13) Uani 1 1 d . . .
H32 H 0.3310 0.7231 0.7054 0.045 Uiso 1 1 calc R . .
C33 C 0.3202(5) 0.6007(4) 0.7272(4) 0.0373(13) Uani 1 1 d . . .
H33 H 0.4008 0.6218 0.7608 0.045 Uiso 1 1 calc R . .
C34 C 0.2456(5) 0.5082(4) 0.7120(3) 0.0290(10) Uani 1 1 d . . .
H34 H 0.2757 0.4663 0.7344 0.035 Uiso 1 1 calc R . .
C35 C 0.0613(5) 0.3207(4) 0.7238(4) 0.0319(11) Uani 1 1 d . . .
C36 C 0.0806(6) 0.3927(5) 0.8135(4) 0.0425(14) Uani 1 1 d . . .
H36 H 0.0892 0.4622 0.8282 0.051 Uiso 1 1 calc R . .
C37 C 0.0872(8) 0.3614(6) 0.8810(5) 0.0561(18) Uani 1 1 d . . .
H37 H 0.1006 0.4094 0.9421 0.067 Uiso 1 1 calc R . .
C38 C 0.0740(8) 0.2591(6) 0.8579(5) 0.060(2) Uani 1 1 d . . .
H38 H 0.0787 0.2376 0.9038 0.072 Uiso 1 1 calc R . .
C39 C 0.0546(8) 0.1896(5) 0.7712(5) 0.0577(19) Uani 1 1 d . . .
H39 H 0.0462 0.1201 0.7565 0.069 Uiso 1 1 calc R . .
C40 C 0.0471(6) 0.2204(5) 0.7036(4) 0.0431(14) Uani 1 1 d . . .
H40 H 0.0319 0.1715 0.6428 0.052 Uiso 1 1 calc R . .
C41 C 0.2889(5) 0.3481(4) 0.3968(4) 0.0323(12) Uani 1 1 d . . .
C42 C 0.1639(6) 0.3294(6) 0.3396(6) 0.060(2) Uani 1 1 d . . .
H42A H 0.1534 0.2655 0.2856 0.090 Uiso 1 1 calc R . .
H42B H 0.1647 0.3846 0.3227 0.090 Uiso 1 1 calc R . .
H42C H 0.0945 0.3264 0.3743 0.090 Uiso 1 1 calc R . .
C43 C 0.3950(5) 0.3517(4) 0.3403(4) 0.0365(12) Uani 1 1 d . . .
H43A H 0.4752 0.3621 0.3749 0.055 Uiso 1 1 calc R . .
H43B H 0.3958 0.4073 0.3241 0.055 Uiso 1 1 calc R . .
H43C H 0.3820 0.2879 0.2859 0.055 Uiso 1 1 calc R . .
C44 C 0.3101(9) 0.4442(5) 0.4835(5) 0.063(2) Uani 1 1 d . . .
H44A H 0.2415 0.4407 0.5188 0.095 Uiso 1 1 calc R . .
H44B H 0.3129 0.5020 0.4701 0.095 Uiso 1 1 calc R . .
H44C H 0.3896 0.4519 0.5176 0.095 Uiso 1 1 calc R . .
Pd3 Pd 0.48512(7) 0.39089(6) 0.90278(5) 0.02616(17) Uani 0.50 1 d PD . .
Cl3 Cl 0.3712(3) 0.5232(3) 0.9621(3) 0.0649(12) Uani 0.50 1 d P . .
C45 C 0.5595(8) 0.2541(8) 0.8096(9) 0.037(3) Uani 0.25 1 d PD A 1
H45A H 0.5423 0.2333 0.8551 0.045 Uiso 0.25 1 calc PR A 1
H45B H 0.6406 0.2571 0.7912 0.045 Uiso 0.25 1 calc PR A 1
C46 C 0.4759(14) 0.2774(15) 0.7741(13) 0.043(4) Uani 0.25 1 d PDU A 1
H46 H 0.4967 0.2978 0.7289 0.052 Uiso 0.25 1 calc PR A 1
C47 C 0.3670(14) 0.2760(13) 0.7935(11) 0.026(3) Uani 0.25 1 d PDU A 1
H47A H 0.3428 0.2559 0.8384 0.031 Uiso 0.25 1 calc PR A 1
H47B H 0.3082 0.2948 0.7634 0.031 Uiso 0.25 1 calc PR A 1
C45A C 0.5595(8) 0.2541(8) 0.8096(9) 0.037(3) Uani 0.25 1 d PD A 2
H45C H 0.6120 0.3007 0.7947 0.045 Uiso 0.25 1 calc PR A 2
H45D H 0.5950 0.2118 0.8289 0.045 Uiso 0.25 1 calc PR A 2
C46A C 0.4408(15) 0.2484(14) 0.8038(14) 0.043(4) Uani 0.25 1 d PDU A 2
H46A H 0.3858 0.2026 0.8182 0.052 Uiso 0.25 1 calc PR A 2
C47A C 0.4006(17) 0.3089(13) 0.7769(10) 0.026(3) Uani 0.25 1 d PDU A 2
H47C H 0.4581 0.3538 0.7630 0.031 Uiso 0.25 1 calc PR A 2
H47D H 0.3136 0.3084 0.7712 0.031 Uiso 0.25 1 calc PR A 2
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'
O O 0.0106 0.0060 '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'
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'
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_3
P2 Pd1 P1 92.65(4) .
P2 Pd1 Cl1 176.16(4) .
P1 Pd1 Cl1 90.37(4) .
P2 Pd1 Cl2 89.07(4) .
P1 Pd1 Cl2 176.44(5) .
Cl1 Pd1 Cl2 87.79(4) .
O2 Pd2 P4 85.07(10) .
O2 Pd2 P3 177.71(11) .
P4 Pd2 P3 94.51(5) .
O2 Pd2 Cl2 86.81(10) .
P4 Pd2 Cl2 171.79(4) .
P3 Pd2 Cl2 93.66(4) .
Pd2 Cl2 Pd1 126.18(5) .
C13 P1 C7 104.6(2) .
C13 P1 C1 105.7(2) .
C7 P1 C1 108.3(2) .
C13 P1 Pd1 115.95(16) .
C7 P1 Pd1 112.53(16) .
C1 P1 Pd1 109.28(17) .
O1 P2 N1 110.2(2) .
O1 P2 N2 105.32(19) .
N1 P2 N2 86.0(2) .
O1 P2 Pd1 118.51(13) .
N1 P2 Pd1 116.13(15) .
N2 P2 Pd1 115.73(15) .
O3 P3 N1 113.7(2) .
O3 P3 N2 116.8(2) .
N1 P3 N2 81.0(2) .
O3 P3 Pd2 119.37(16) .
N1 P3 Pd2 112.70(14) .
N2 P3 Pd2 106.94(14) .
C23 P4 C35 105.1(2) .
C23 P4 C29 107.7(2) .
C35 P4 C29 107.9(2) .
C23 P4 Pd2 100.34(17) .
C35 P4 Pd2 116.04(19) .
C29 P4 Pd2 118.34(16) .
C18 O1 P2 131.3(3) .
C24 O2 Pd2 116.9(3) .
C19 N1 P2 132.7(3) .
C19 N1 P3 131.6(3) .
P2 N1 P3 95.4(2) .
C41 N2 P2 130.3(4) .
C41 N2 P3 131.4(3) .
P2 N2 P3 95.0(2) .
C6 C1 C2 119.5(5) .
C6 C1 P1 122.5(4) .
C2 C1 P1 117.9(4) .
C3 C2 C1 119.6(5) .
C3 C2 H2 120.2 .
C1 C2 H2 120.2 .
C2 C3 C4 120.3(5) .
C2 C3 H3 119.9 .
C4 C3 H3 119.9 .
C3 C4 C5 120.2(5) .
C3 C4 H4 119.9 .
C5 C4 H4 119.9 .
C4 C5 C6 120.0(5) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
C1 C6 C5 120.4(5) .
C1 C6 H6 119.8 .
C5 C6 H6 119.8 .
C12 C7 C8 120.6(5) .
C12 C7 P1 118.6(4) .
C8 C7 P1 120.8(4) .
C7 C8 C9 119.6(5) .
C7 C8 H8 120.2 .
C9 C8 H8 120.2 .
C10 C9 C8 120.1(6) .
C10 C9 H9 119.9 .
C8 C9 H9 119.9 .
C9 C10 C11 119.8(5) .
C9 C10 H10 120.1 .
C11 C10 H10 120.1 .
C10 C11 C12 120.7(6) .
C10 C11 H11 119.7 .
C12 C11 H11 119.7 .
C7 C12 C11 119.2(5) .
C7 C12 H12 120.4 .
C11 C12 H12 120.4 .
C18 C13 C14 117.7(4) .
C18 C13 P1 123.8(4) .
C14 C13 P1 118.4(4) .
C15 C14 C13 121.3(5) .
C15 C14 H14 119.3 .
C13 C14 H14 119.3 .
C14 C15 C16 119.5(5) .
C14 C15 H15 120.2 .
C16 C15 H15 120.2 .
C17 C16 C15 120.7(4) .
C17 C16 H16 119.7 .
C15 C16 H16 119.7 .
C16 C17 C18 119.0(4) .
C16 C17 H17 120.5 .
C18 C17 H17 120.5 .
C13 C18 O1 123.9(4) .
C13 C18 C17 121.9(4) .
O1 C18 C17 114.2(4) .
N1 C19 C22 110.0(5) .
N1 C19 C20 109.0(4) .
C22 C19 C20 110.4(5) .
N1 C19 C21 107.7(5) .
C22 C19 C21 108.6(6) .
C20 C19 C21 111.1(5) .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C19 C22 H22A 109.5 .
C19 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C19 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C24 C23 C28 122.4(5) .
C24 C23 P4 114.1(4) .
C28 C23 P4 123.4(4) .
O2 C24 C23 123.5(4) .
O2 C24 C25 120.2(4) .
C23 C24 C25 116.3(5) .
C26 C25 C24 120.6(5) .
C26 C25 H25 119.7 .
C24 C25 H25 119.7 .
C25 C26 C27 121.7(5) .
C25 C26 H26 119.2 .
C27 C26 H26 119.2 .
C28 C27 C26 118.8(5) .
C28 C27 H27 120.6 .
C26 C27 H27 120.6 .
C27 C28 C23 120.2(5) .
C27 C28 H28 119.9 .
C23 C28 H28 119.9 .
C30 C29 C34 119.5(5) .
C30 C29 P4 118.9(4) .
C34 C29 P4 121.3(4) .
C29 C30 C31 120.9(5) .
C29 C30 H30 119.6 .
C31 C30 H30 119.6 .
C30 C31 C32 118.7(5) .
C30 C31 H31 120.7 .
C32 C31 H31 120.7 .
C33 C32 C31 120.6(5) .
C33 C32 H32 119.7 .
C31 C32 H32 119.7 .
C32 C33 C34 120.7(5) .
C32 C33 H33 119.6 .
C34 C33 H33 119.6 .
C29 C34 C33 119.6(5) .
C29 C34 H34 120.2 .
C33 C34 H34 120.2 .
C40 C35 C36 119.6(5) .
C40 C35 P4 118.1(4) .
C36 C35 P4 121.8(4) .
C37 C36 C35 119.5(6) .
C37 C36 H36 120.3 .
C35 C36 H36 120.3 .
C38 C37 C36 119.3(6) .
C38 C37 H37 120.3 .
C36 C37 H37 120.3 .
C39 C38 C37 121.1(6) .
C39 C38 H38 119.5 .
C37 C38 H38 119.5 .
C38 C39 C40 119.8(6) .
C38 C39 H39 120.1 .
C40 C39 H39 120.1 .
C35 C40 C39 120.7(6) .
C35 C40 H40 119.7 .
C39 C40 H40 119.7 .
N2 C41 C44 107.0(5) .
N2 C41 C43 108.1(4) .
C44 C41 C43 110.5(5) .
N2 C41 C42 110.5(4) .
C44 C41 C42 112.7(6) .
C43 C41 C42 108.0(5) .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C41 C44 H44A 109.5 .
C41 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C41 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C47A Pd3 C46A 37.6(5) .
C47A Pd3 C46 28.6(5) .
C46A Pd3 C46 23.9(9) .
C47A Pd3 C47 20.2(7) .
C46A Pd3 C47 28.4(5) .
C46 Pd3 C47 34.9(4) .
C47A Pd3 C45 60.8(5) .
C46A Pd3 C45 33.9(5) .
C46 Pd3 C45 32.7(4) .
C47 Pd3 C45 60.5(5) .
C47A Pd3 Cl3 103.1(5) .
C46A Pd3 Cl3 133.3(4) .
C46 Pd3 Cl3 131.1(4) .
C47 Pd3 Cl3 105.3(5) .
C45 Pd3 Cl3 163.8(3) .
C47A Pd3 Cl3 166.6(5) 2_667
C46A Pd3 Cl3 135.2(5) 2_667
C46 Pd3 Cl3 138.8(4) 2_667
C47 Pd3 Cl3 161.0(6) 2_667
C45 Pd3 Cl3 107.4(3) 2_667
Cl3 Pd3 Cl3 88.29(10) 2_667
Pd3 Cl3 Pd3 91.71(10) 2_667
C46 C45 Pd3 64.4(10) .
C46 C45 H45A 120.0 .
Pd3 C45 H45A 82.2 .
C46 C45 H45B 120.0 .
Pd3 C45 H45B 124.6 .
H45A C45 H45B 120.0 .
C45 C46 C47 124.8(19) .
C45 C46 Pd3 82.9(11) .
C47 C46 Pd3 72.7(11) .
C45 C46 H46 117.6 .
C47 C46 H46 117.6 .
Pd3 C46 H46 117.0 .
C46 C47 Pd3 72.4(11) .
C46 C47 H47A 120.0 .
Pd3 C47 H47A 81.0 .
C46 C47 H47B 120.0 .
Pd3 C47 H47B 117.3 .
H47A C47 H47B 120.0 .
C47A C46A Pd3 70.4(11) .
C47A C46A H46A 122.1 .
Pd3 C46A H46A 114.1 .
C46A C47A Pd3 72.0(11) .
C46A C47A H47C 120.0 .
Pd3 C47A H47C 85.2 .
C46A C47A H47D 120.0 .
Pd3 C47A H47D 113.1 .
H47C C47A H47D 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P2 2.2121(12) .
Pd1 P1 2.2252(12) .
Pd1 Cl1 2.3462(11) .
Pd1 Cl2 2.4071(12) .
Pd2 O2 2.087(3) .
Pd2 P4 2.2199(13) .
Pd2 P3 2.2371(12) .
Pd2 Cl2 2.3987(12) .
P1 C13 1.811(5) .
P1 C7 1.811(5) .
P1 C1 1.815(5) .
P2 O1 1.610(3) .
P2 N1 1.652(4) .
P2 N2 1.657(4) .
P3 O3 1.477(4) .
P3 N1 1.734(4) .
P3 N2 1.740(4) .
P4 C23 1.804(5) .
P4 C35 1.808(5) .
P4 C29 1.811(5) .
O1 C18 1.391(5) .
O2 C24 1.307(6) .
N1 C19 1.478(6) .
N2 C41 1.484(7) .
C1 C6 1.389(7) .
C1 C2 1.417(7) .
C2 C3 1.389(7) .
C2 H2 0.9500 .
C3 C4 1.390(8) .
C3 H3 0.9500 .
C4 C5 1.392(8) .
C4 H4 0.9500 .
C5 C6 1.394(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.388(7) .
C7 C8 1.389(7) .
C8 C9 1.397(7) .
C8 H8 0.9500 .
C9 C10 1.381(9) .
C9 H9 0.9500 .
C10 C11 1.388(9) .
C10 H10 0.9500 .
C11 C12 1.390(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.390(6) .
C13 C14 1.409(7) .
C14 C15 1.383(7) .
C14 H14 0.9500 .
C15 C16 1.392(7) .
C15 H15 0.9500 .
C16 C17 1.387(7) .
C16 H16 0.9500 .
C17 C18 1.395(6) .
C17 H17 0.9500 .
C19 C22 1.494(8) .
C19 C20 1.511(8) .
C19 C21 1.522(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.401(7) .
C23 C28 1.405(7) .
C24 C25 1.426(7) .
C25 C26 1.389(8) .
C25 H25 0.9500 .
C26 C27 1.397(8) .
C26 H26 0.9500 .
C27 C28 1.376(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.388(7) .
C29 C34 1.391(7) .
C30 C31 1.390(7) .
C30 H30 0.9500 .
C31 C32 1.407(9) .
C31 H31 0.9500 .
C32 C33 1.356(9) .
C32 H32 0.9500 .
C33 C34 1.397(7) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C40 1.372(8) .
C35 C36 1.401(8) .
C36 C37 1.396(9) .
C36 H36 0.9500 .
C37 C38 1.392(10) .
C37 H37 0.9500 .
C38 C39 1.354(10) .
C38 H38 0.9500 .
C39 C40 1.393(9) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C44 1.516(8) .
C41 C43 1.532(7) .
C41 C42 1.546(9) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
Pd3 C47A 2.005(15) .
Pd3 C46A 2.024(19) .
Pd3 C46 2.077(19) .
Pd3 C47 2.080(15) .
Pd3 C45 2.286(12) .
Pd3 Cl3 2.393(3) .
Pd3 Cl3 2.397(3) 2_667
Cl3 Pd3 2.397(3) 2_667
C45 C46 1.244(15) .
C45 H45A 0.9500 .
C45 H45B 0.9500 .
C46 C47 1.245(16) .
C46 H46 0.9500 .
C47 H47A 0.9500 .
C47 H47B 0.9500 .
C46A C47A 1.298(16) .
C46A H46A 0.9500 .
C47A H47C 0.9500 .
C47A H47D 0.9500 .
