#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:57:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178797 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/51/4105150.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_4105150
loop_
_publ_author_name
'Shingo Ito'
'Kagehiro Munakata'
'Akifumi Nakamura'
'Kyoko Nozaki'
_publ_section_title
;
 Copolymerization of Vinyl Acetate with Ethylene by
 Palladium/Alkylphosphine-Sulfonate Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14606
_journal_page_last               14607
_journal_paper_doi               10.1021/ja9050839
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C48 H78 Cl12 N2 O6 P2 Pd2 S2'
_chemical_formula_weight         1543.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 113.1292(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.071(3)
_cell_length_b                   14.362(3)
_cell_length_c                   17.440(4)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    103.1500
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1099
_cell_volume                     3241.1(12)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'RIGAKU/MSC Meacury CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0329
_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)+(0.0301P)²+3.6511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                5037
_reflns_number_total             5559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9050839_si_004.cif
_cod_data_source_block           tmeda
_cod_original_cell_volume        3241.1(11)
_cod_database_code               4105150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.194080(16) 0.048471(15) 0.961954(13) 0.01624(8) Uani 1 1 d . A .
C1 C 0.1963(3) 0.1634(2) 1.0302(2) 0.0290(7) Uani 1 1 d . . .
H1 H 0.2476 0.1553 1.0872 0.044 Uiso 1 1 calc R . .
H2 H 0.1278 0.1726 1.0314 0.044 Uiso 1 1 calc R . .
H3 H 0.2144 0.2180 1.0049 0.044 Uiso 1 1 calc R . .
P1 P 0.23114(5) 0.13605(5) 0.87107(4) 0.01395(15) Uani 1 1 d . . .
C2 C 0.3642(2) 0.18185(19) 0.90693(17) 0.0152(6) Uani 1 1 d . . .
H4 H 0.3696 0.2208 0.8613 0.018 Uiso 1 1 calc R . .
C3 C 0.3918(2) 0.2430(2) 0.98487(18) 0.0195(6) Uani 1 1 d . . .
H5 H 0.3450 0.2975 0.9714 0.023 Uiso 1 1 calc R . .
H6 H 0.3812 0.2070 1.0293 0.023 Uiso 1 1 calc R . .
C4 C 0.5036(2) 0.2767(2) 1.01681(19) 0.0237(7) Uani 1 1 d . . .
H7 H 0.5200 0.3118 1.0693 0.028 Uiso 1 1 calc R . .
H8 H 0.5119 0.3194 0.9753 0.028 Uiso 1 1 calc R . .
C5 C 0.5791(2) 0.1953(2) 1.03249(19) 0.0249(7) Uani 1 1 d . . .
H9 H 0.6502 0.2197 1.0493 0.030 Uiso 1 1 calc R . .
H10 H 0.5768 0.1566 1.0787 0.030 Uiso 1 1 calc R . .
C6 C 0.5520(2) 0.1360(2) 0.95490(19) 0.0230(7) Uani 1 1 d . . .
H11 H 0.5997 0.0822 0.9674 0.028 Uiso 1 1 calc R . .
H12 H 0.5610 0.1732 0.9104 0.028 Uiso 1 1 calc R . .
C7 C 0.4404(2) 0.1005(2) 0.92384(19) 0.0199(6) Uani 1 1 d . . .
H13 H 0.4328 0.0588 0.9662 0.024 Uiso 1 1 calc R . .
H14 H 0.4243 0.0643 0.8720 0.024 Uiso 1 1 calc R . .
C8 C 0.1420(2) 0.23607(19) 0.83546(18) 0.0172(6) Uani 1 1 d . . .
H15 H 0.1520 0.2737 0.8863 0.021 Uiso 1 1 calc R . .
C9 C 0.0299(2) 0.2017(2) 0.8015(2) 0.0293(7) Uani 1 1 d . . .
H16 H 0.0151 0.1661 0.7495 0.035 Uiso 1 1 calc R . .
H17 H 0.0200 0.1595 0.8427 0.035 Uiso 1 1 calc R . .
C10 C -0.0450(3) 0.2834(2) 0.7840(2) 0.0364(8) Uani 1 1 d . . .
H18 H -0.1168 0.2599 0.7589 0.044 Uiso 1 1 calc R . .
H19 H -0.0354 0.3146 0.8371 0.044 Uiso 1 1 calc R . .
C11 C -0.0280(2) 0.3532(2) 0.7254(2) 0.0303(8) Uani 1 1 d . . .
H20 H -0.0739 0.4075 0.7187 0.036 Uiso 1 1 calc R . .
H21 H -0.0463 0.3242 0.6699 0.036 Uiso 1 1 calc R . .
C12 C 0.0834(3) 0.3857(2) 0.7582(2) 0.0315(8) Uani 1 1 d . . .
H22 H 0.0998 0.4203 0.8109 0.038 Uiso 1 1 calc R . .
H23 H 0.0930 0.4286 0.7173 0.038 Uiso 1 1 calc R . .
C13 C 0.1575(2) 0.3025(2) 0.7735(2) 0.0256(7) Uani 1 1 d . . .
H24 H 0.1439 0.2697 0.7203 0.031 Uiso 1 1 calc R . .
H25 H 0.2299 0.3249 0.7958 0.031 Uiso 1 1 calc R . .
C14 C 0.2125(2) 0.07737(19) 0.77231(17) 0.0159(6) Uani 1 1 d . . .
C15 C 0.1561(2) -0.00550(19) 0.74336(18) 0.0170(6) Uani 1 1 d . . .
C16 C 0.1323(2) -0.0359(2) 0.66230(19) 0.0223(6) Uani 1 1 d . . .
H26 H 0.0911 -0.0901 0.6427 0.027 Uiso 1 1 calc R . .
C17 C 0.1675(2) 0.0115(2) 0.60982(19) 0.0250(7) Uani 1 1 d . . .
H27 H 0.1495 -0.0091 0.5541 0.030 Uiso 1 1 calc R . .
C18 C 0.2293(2) 0.0893(2) 0.63903(18) 0.0221(6) Uani 1 1 d . . .
H28 H 0.2572 0.1201 0.6043 0.027 Uiso 1 1 calc R . .
C19 C 0.2505(2) 0.12203(19) 0.71826(18) 0.0180(6) Uani 1 1 d . . .
H29 H 0.2919 0.1762 0.7370 0.022 Uiso 1 1 calc R . .
S1 S 0.11497(6) -0.07994(5) 0.80627(5) 0.01923(16) Uani 1 1 d . . .
O1 O 0.19649(16) -0.07402(13) 0.89095(13) 0.0214(4) Uani 1 1 d . . .
O2 O 0.01646(16) -0.04551(15) 0.80273(13) 0.0255(5) Uani 1 1 d . . .
O3 O 0.11018(18) -0.17257(14) 0.77192(14) 0.0288(5) Uani 1 1 d . . .
N1 N 0.14293(19) -0.03629(17) 1.04551(16) 0.0215(5) Uani 1 1 d . . .
C20 C 0.1734(5) -0.0005(4) 1.1352(3) 0.0222(15) Uani 0.592(11) 1 d P A 1
H32 H 0.2487 0.0067 1.1617 0.033 Uiso 0.592(11) 1 calc PR A 1
H33 H 0.1508 -0.0453 1.1670 0.033 Uiso 0.592(11) 1 calc PR A 1
H34 H 0.1403 0.0597 1.1340 0.033 Uiso 0.592(11) 1 calc PR A 1
C21 C 0.1899(5) -0.1302(4) 1.0557(4) 0.0204(15) Uani 0.592(11) 1 d P A 1
H35 H 0.2654 -0.1247 1.0813 0.031 Uiso 0.592(11) 1 calc PR A 1
H36 H 0.1693 -0.1600 1.0010 0.031 Uiso 0.592(11) 1 calc PR A 1
H37 H 0.1662 -0.1680 1.0915 0.031 Uiso 0.592(11) 1 calc PR A 1
C22 C 0.0300(4) -0.0465(5) 1.0074(5) 0.0155(15) Uani 0.592(11) 1 d P . 1
H38 H 0.0082 -0.0865 1.0438 0.019 Uiso 0.592(11) 1 calc PR A 1
H39 H 0.0108 -0.0789 0.9532 0.019 Uiso 0.592(11) 1 calc PR A 1
C23 C 0.2204(9) -0.0361(8) 1.1278(6) 0.038(3) Uani 0.408(11) 1 d P A 2
H40 H 0.2861 -0.0570 1.1266 0.057 Uiso 0.408(11) 1 calc PR A 2
H41 H 0.2001 -0.0783 1.1629 0.057 Uiso 0.408(11) 1 calc PR A 2
H42 H 0.2285 0.0270 1.1507 0.057 Uiso 0.408(11) 1 calc PR A 2
C24 C 0.1303(11) -0.1377(6) 1.0139(8) 0.037(3) Uani 0.408(11) 1 d P A 2
H43 H 0.0771 -0.1404 0.9572 0.055 Uiso 0.408(11) 1 calc PR A 2
H44 H 0.1097 -0.1770 1.0507 0.055 Uiso 0.408(11) 1 calc PR A 2
H45 H 0.1961 -0.1600 1.0139 0.055 Uiso 0.408(11) 1 calc PR A 2
C25 C 0.0412(7) -0.0070(8) 1.0423(7) 0.026(2) Uani 0.408(11) 1 d P . 2
H46 H 0.0502 0.0521 1.0736 0.032 Uiso 0.408(11) 1 calc PR A 2
H47 H 0.0169 -0.0543 1.0717 0.032 Uiso 0.408(11) 1 calc PR A 2
C26 C 0.5330(3) 0.1956(2) 0.6780(2) 0.0350(8) Uani 1 1 d . . .
H30 H 0.4899 0.2466 0.6868 0.042 Uiso 1 1 calc R . .
Cl1 Cl 0.52532(8) 0.09853(6) 0.73584(7) 0.0452(2) Uani 1 1 d . . .
Cl2 Cl 0.66116(8) 0.23514(7) 0.71214(7) 0.0529(3) Uani 1 1 d . . .
Cl3 Cl 0.48418(11) 0.16870(11) 0.57187(7) 0.0793(4) Uani 1 1 d . . .
C27 C 0.8112(3) -0.0384(2) 0.6469(2) 0.0301(7) Uani 1 1 d . . .
H31 H 0.8640 -0.0445 0.7051 0.036 Uiso 1 1 calc R . .
Cl4 Cl 0.68813(8) -0.04540(8) 0.64916(7) 0.0519(3) Uani 1 1 d . . .
Cl5 Cl 0.82799(10) 0.06982(8) 0.60694(7) 0.0593(3) Uani 1 1 d . . .
Cl6 Cl 0.82891(8) -0.12951(7) 0.58658(6) 0.0489(3) Uani 1 1 d . . .
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'
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'
Pd Pd -0.9988 1.0072 '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'
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
C1 Pd1 O1 178.37(11) . .
C1 Pd1 N1 89.74(11) . .
O1 Pd1 N1 90.68(9) . .
C1 Pd1 P1 90.22(9) . .
O1 Pd1 P1 89.50(6) . .
N1 Pd1 P1 175.05(7) . .
Pd1 C1 H1 109.5 . .
Pd1 C1 H2 109.5 . .
H1 C1 H2 109.5 . .
Pd1 C1 H3 109.5 . .
H1 C1 H3 109.5 . .
H2 C1 H3 109.5 . .
C14 P1 C8 102.31(13) . .
C14 P1 C2 103.44(12) . .
C8 P1 C2 107.54(13) . .
C14 P1 Pd1 114.70(9) . .
C8 P1 Pd1 111.01(9) . .
C2 P1 Pd1 116.58(9) . .
C7 C2 C3 110.6(2) . .
C7 C2 P1 109.45(19) . .
C3 C2 P1 111.91(19) . .
C7 C2 H4 108.3 . .
C3 C2 H4 108.3 . .
P1 C2 H4 108.3 . .
C4 C3 C2 111.7(2) . .
C4 C3 H5 109.3 . .
C2 C3 H5 109.3 . .
C4 C3 H6 109.3 . .
C2 C3 H6 109.3 . .
H5 C3 H6 107.9 . .
C3 C4 C5 111.5(2) . .
C3 C4 H7 109.3 . .
C5 C4 H7 109.3 . .
C3 C4 H8 109.3 . .
C5 C4 H8 109.3 . .
H7 C4 H8 108.0 . .
C6 C5 C4 110.9(2) . .
C6 C5 H9 109.5 . .
C4 C5 H9 109.5 . .
C6 C5 H10 109.5 . .
C4 C5 H10 109.5 . .
H9 C5 H10 108.1 . .
C5 C6 C7 111.5(2) . .
C5 C6 H11 109.3 . .
C7 C6 H11 109.3 . .
C5 C6 H12 109.3 . .
C7 C6 H12 109.3 . .
H11 C6 H12 108.0 . .
C6 C7 C2 110.9(2) . .
C6 C7 H13 109.5 . .
C2 C7 H13 109.5 . .
C6 C7 H14 109.5 . .
C2 C7 H14 109.5 . .
H13 C7 H14 108.1 . .
C13 C8 C9 110.0(2) . .
C13 C8 P1 117.3(2) . .
C9 C8 P1 109.85(19) . .
C13 C8 H15 106.4 . .
C9 C8 H15 106.4 . .
P1 C8 H15 106.4 . .
C10 C9 C8 110.8(3) . .
C10 C9 H16 109.5 . .
C8 C9 H16 109.5 . .
C10 C9 H17 109.5 . .
C8 C9 H17 109.5 . .
H16 C9 H17 108.1 . .
C11 C10 C9 111.4(3) . .
C11 C10 H18 109.3 . .
C9 C10 H18 109.3 . .
C11 C10 H19 109.3 . .
C9 C10 H19 109.3 . .
H18 C10 H19 108.0 . .
C10 C11 C12 111.3(3) . .
C10 C11 H20 109.4 . .
C12 C11 H20 109.4 . .
C10 C11 H21 109.4 . .
C12 C11 H21 109.4 . .
H20 C11 H21 108.0 . .
C11 C12 C13 110.8(3) . .
C11 C12 H22 109.5 . .
C13 C12 H22 109.5 . .
C11 C12 H23 109.5 . .
C13 C12 H23 109.5 . .
H22 C12 H23 108.1 . .
C8 C13 C12 109.5(3) . .
C8 C13 H24 109.8 . .
C12 C13 H24 109.8 . .
C8 C13 H25 109.8 . .
C12 C13 H25 109.8 . .
H24 C13 H25 108.2 . .
C19 C14 C15 117.0(3) . .
C19 C14 P1 117.8(2) . .
C15 C14 P1 125.1(2) . .
C16 C15 C14 120.4(3) . .
C16 C15 S1 115.5(2) . .
C14 C15 S1 124.0(2) . .
C17 C16 C15 121.0(3) . .
C17 C16 H26 119.5 . .
C15 C16 H26 119.5 . .
C16 C17 C18 119.5(3) . .
C16 C17 H27 120.3 . .
C18 C17 H27 120.3 . .
C19 C18 C17 120.1(3) . .
C19 C18 H28 119.9 . .
C17 C18 H28 119.9 . .
C18 C19 C14 121.8(3) . .
C18 C19 H29 119.1 . .
C14 C19 H29 119.1 . .
O3 S1 O2 114.01(13) . .
O3 S1 O1 111.01(13) . .
O2 S1 O1 112.18(12) . .
O3 S1 C15 105.64(13) . .
O2 S1 C15 107.76(13) . .
O1 S1 C15 105.60(13) . .
S1 O1 Pd1 116.12(11) . .
C23 N1 C22 136.2(5) . .
C23 N1 C25 112.8(6) . .
C23 N1 C21 75.6(5) . .
C22 N1 C21 108.4(4) . .
C25 N1 C21 130.3(5) . .
C22 N1 C20 108.3(4) . .
C25 N1 C20 79.8(5) . .
C21 N1 C20 104.4(4) . .
C23 N1 C24 107.3(6) . .
C22 N1 C24 78.0(5) . .
C25 N1 C24 106.4(6) . .
C20 N1 C24 128.7(5) . .
C23 N1 Pd1 110.1(4) . .
C22 N1 Pd1 109.2(2) . .
C25 N1 Pd1 112.2(4) . .
C21 N1 Pd1 109.4(2) . .
C20 N1 Pd1 116.8(2) . .
C24 N1 Pd1 107.7(4) . .
N1 C20 H32 109.5 . .
N1 C20 H33 109.5 . .
H32 C20 H33 109.5 . .
N1 C20 H34 109.5 . .
H32 C20 H34 109.5 . .
H33 C20 H34 109.5 . .
N1 C21 H35 109.5 . .
N1 C21 H36 109.5 . .
H35 C21 H36 109.5 . .
N1 C21 H37 109.5 . .
H35 C21 H37 109.5 . .
H36 C21 H37 109.5 . .
N1 C22 C22 114.3(7) . 3_557
N1 C22 H38 108.7 . .
C22 C22 H38 108.7 3_557 .
N1 C22 H39 108.7 . .
C22 C22 H39 108.7 3_557 .
H38 C22 H39 107.6 . .
N1 C23 H40 109.5 . .
N1 C23 H41 109.5 . .
H40 C23 H41 109.5 . .
N1 C23 H42 109.5 . .
H40 C23 H42 109.5 . .
H41 C23 H42 109.5 . .
N1 C24 H43 109.5 . .
N1 C24 H44 109.5 . .
H43 C24 H44 109.5 . .
N1 C24 H45 109.5 . .
H43 C24 H45 109.5 . .
H44 C24 H45 109.5 . .
N1 C25 C25 116.3(11) . 3_557
N1 C25 H46 108.2 . .
C25 C25 H46 108.2 3_557 .
N1 C25 H47 108.2 . .
C25 C25 H47 108.2 3_557 .
H46 C25 H47 107.4 . .
Cl3 C26 Cl1 110.3(2) . .
Cl3 C26 Cl2 110.8(2) . .
Cl1 C26 Cl2 110.5(2) . .
Cl3 C26 H30 108.4 . .
Cl1 C26 H30 108.4 . .
Cl2 C26 H30 108.4 . .
Cl4 C27 Cl5 110.41(19) . .
Cl4 C27 Cl6 110.17(19) . .
Cl5 C27 Cl6 110.43(18) . .
Cl4 C27 H31 108.6 . .
Cl5 C27 H31 108.6 . .
Cl6 C27 H31 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.028(3) .
Pd1 O1 2.159(2) .
Pd1 N1 2.224(2) .
Pd1 P1 2.2396(8) .
C1 H1 0.9800 .
C1 H2 0.9800 .
C1 H3 0.9800 .
P1 C14 1.842(3) .
P1 C8 1.847(3) .
P1 C2 1.847(3) .
C2 C7 1.533(4) .
C2 C3 1.535(4) .
C2 H4 1.0000 .
C3 C4 1.527(4) .
C3 H5 0.9900 .
C3 H6 0.9900 .
C4 C5 1.530(4) .
C4 H7 0.9900 .
C4 H8 0.9900 .
C5 C6 1.515(4) .
C5 H9 0.9900 .
C5 H10 0.9900 .
C6 C7 1.533(4) .
C6 H11 0.9900 .
C6 H12 0.9900 .
C7 H13 0.9900 .
C7 H14 0.9900 .
C8 C13 1.520(4) .
C8 C9 1.532(4) .
C8 H15 1.0000 .
C9 C10 1.525(4) .
C9 H16 0.9900 .
C9 H17 0.9900 .
C10 C11 1.516(5) .
C10 H18 0.9900 .
C10 H19 0.9900 .
C11 C12 1.517(5) .
C11 H20 0.9900 .
C11 H21 0.9900 .
C12 C13 1.539(4) .
C12 H22 0.9900 .
C12 H23 0.9900 .
C13 H24 0.9900 .
C13 H25 0.9900 .
C14 C19 1.408(4) .
C14 C15 1.410(4) .
C15 C16 1.389(4) .
C15 S1 1.783(3) .
C16 C17 1.379(4) .
C16 H26 0.9500 .
C17 C18 1.385(4) .
C17 H27 0.9500 .
C18 C19 1.377(4) .
C18 H28 0.9500 .
C19 H29 0.9500 .
S1 O3 1.450(2) .
S1 O2 1.450(2) .
S1 O1 1.474(2) .
N1 C23 1.421(9) .
N1 C22 1.469(6) .
N1 C25 1.472(9) .
N1 C21 1.482(6) .
N1 C20 1.538(6) .
N1 C24 1.542(10) .
C20 H32 0.9800 .
C20 H33 0.9800 .
C20 H34 0.9800 .
C21 H35 0.9800 .
C21 H36 0.9800 .
C21 H37 0.9800 .
C22 C22 1.547(12) 3_557
C22 H38 0.9900 .
C22 H39 0.9900 .
C23 H40 0.9800 .
C23 H41 0.9800 .
C23 H42 0.9800 .
C24 H43 0.9800 .
C24 H44 0.9800 .
C24 H45 0.9800 .
C25 C25 1.49(2) 3_557
C25 H46 0.9900 .
C25 H47 0.9900 .
C26 Cl3 1.746(4) .
C26 Cl1 1.749(4) .
C26 Cl2 1.756(4) .
C26 H30 1.0000 .
C27 Cl4 1.750(3) .
C27 Cl5 1.756(3) .
C27 Cl6 1.757(3) .
C27 H31 1.0000 .
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_4
C1 Pd1 P1 C14 -166.50(14) .
O1 Pd1 P1 C14 15.10(11) .
C1 Pd1 P1 C8 -51.16(14) .
O1 Pd1 P1 C8 130.45(11) .
C1 Pd1 P1 C2 72.43(14) .
O1 Pd1 P1 C2 -105.97(11) .
C14 P1 C2 C7 -63.1(2) .
C8 P1 C2 C7 -170.93(19) .
Pd1 P1 C2 C7 63.7(2) .
C14 P1 C2 C3 173.91(19) .
C8 P1 C2 C3 66.1(2) .
Pd1 P1 C2 C3 -59.2(2) .
C7 C2 C3 C4 54.8(3) .
P1 C2 C3 C4 177.1(2) .
C2 C3 C4 C5 -54.8(3) .
C3 C4 C5 C6 55.2(3) .
C4 C5 C6 C7 -56.3(3) .
C5 C6 C7 C2 56.9(3) .
C3 C2 C7 C6 -55.5(3) .
P1 C2 C7 C6 -179.2(2) .
C14 P1 C8 C13 -57.4(2) .
C2 P1 C8 C13 51.2(2) .
Pd1 P1 C8 C13 179.80(19) .
C14 P1 C8 C9 69.1(2) .
C2 P1 C8 C9 177.7(2) .
Pd1 P1 C8 C9 -53.7(2) .
C13 C8 C9 C10 -58.0(4) .
P1 C8 C9 C10 171.5(2) .
C8 C9 C10 C11 55.5(4) .
C9 C10 C11 C12 -54.7(4) .
C10 C11 C12 C13 56.2(4) .
C9 C8 C13 C12 59.1(3) .
P1 C8 C13 C12 -174.5(2) .
C11 C12 C13 C8 -58.5(4) .
C8 P1 C14 C19 70.2(2) .
C2 P1 C14 C19 -41.4(2) .
Pd1 P1 C14 C19 -169.48(18) .
C8 P1 C14 C15 -104.5(3) .
C2 P1 C14 C15 143.8(2) .
Pd1 P1 C14 C15 15.7(3) .
C19 C14 C15 C16 -5.5(4) .
P1 C14 C15 C16 169.4(2) .
C19 C14 C15 S1 172.1(2) .
P1 C14 C15 S1 -13.1(4) .
C14 C15 C16 C17 3.3(4) .
S1 C15 C16 C17 -174.5(2) .
C15 C16 C17 C18 1.4(5) .
C16 C17 C18 C19 -3.7(5) .
C17 C18 C19 C14 1.3(4) .
C15 C14 C19 C18 3.2(4) .
P1 C14 C19 C18 -172.0(2) .
C16 C15 S1 O3 26.4(3) .
C14 C15 S1 O3 -151.3(2) .
C16 C15 S1 O2 -95.9(2) .
C14 C15 S1 O2 86.5(3) .
C16 C15 S1 O1 144.1(2) .
C14 C15 S1 O1 -33.6(3) .
O3 S1 O1 Pd1 -167.46(12) .
O2 S1 O1 Pd1 -38.60(16) .
C15 S1 O1 Pd1 78.52(14) .
N1 Pd1 O1 S1 109.17(13) .
P1 Pd1 O1 S1 -65.88(12) .
C1 Pd1 N1 C23 -63.4(7) .
O1 Pd1 N1 C23 115.1(7) .
C1 Pd1 N1 C22 96.9(4) .
O1 Pd1 N1 C22 -84.7(4) .
C1 Pd1 N1 C25 63.1(6) .
O1 Pd1 N1 C25 -118.4(6) .
C1 Pd1 N1 C21 -144.6(4) .
O1 Pd1 N1 C21 33.8(3) .
C1 Pd1 N1 C20 -26.4(4) .
O1 Pd1 N1 C20 152.1(4) .
C1 Pd1 N1 C24 179.9(6) .
O1 Pd1 N1 C24 -1.6(6) .
C23 N1 C22 C22 92.0(11) 3_557
C25 N1 C22 C22 40.7(8) 3_557
C21 N1 C22 C22 -179.9(7) 3_557
C20 N1 C22 C22 67.4(8) 3_557
C24 N1 C22 C22 -165.5(9) 3_557
Pd1 N1 C22 C22 -60.7(8) 3_557
C23 N1 C25 C25 172.2(12) 3_557
C22 N1 C25 C25 -43.6(11) 3_557
C21 N1 C25 C25 -97.7(12) 3_557
C20 N1 C25 C25 162.1(14) 3_557
C24 N1 C25 C25 -70.4(14) 3_557
Pd1 N1 C25 C25 47.2(15) 3_557
