#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/45/4084590.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_4084590
loop_
_publ_author_name
'Lee, Jhen-Yi'
'Ghosh, Dabalina'
'Lee, Jing-Yi'
'Wu, Shih-Sheng'
'Hu, Ching-Han'
'Liu, Shuang-De'
'Lee, Hon Man'
_publ_section_title
;
 Zwitterionic Palladium Complexes: Room-Temperature Suzuki--Miyaura
 Cross-Coupling of Sterically Hindered Substrates in an Aqueous Medium
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6481
_journal_paper_doi               10.1021/om500834y
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C38H35Cl2N2O2PPd, 1.5CH2Cl2'
_chemical_formula_sum            'C39.5 H38 Cl5 N2 O2 P Pd'
_chemical_formula_weight         887.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.876(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.411(8)
_cell_length_b                   14.311(3)
_cell_length_c                   22.927(10)
_cell_measurement_reflns_used    1214
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      2.4
_cell_volume                     7793(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1532
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43364
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.8847
_exptl_absorpt_correction_T_min  0.8551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0841P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                4801
_reflns_number_total             8506
_reflns_threshold_expression     I>2σ
_cod_data_source_file            om500834y_si_002.cif
_cod_data_source_block           jyl016.3e
_cod_depositor_comments
'Adding full bibliography for 4084585--4084591.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C39.50 H38 Cl5 N2 O2 P Pd'
_cod_database_code               4084590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cl4 Cl 0.49584(12) 0.53406(19) 0.59538(14) 0.0842(8) Uani 1 1 d .
C1 C 0.1675(2) 0.0666(4) 0.3552(3) 0.0178(12) Uani 1 1 d .
H1 H 0.1738 0.0319 0.3235 0.021 Uiso 1 1 calc R
C2 C 0.1065(3) 0.0552(5) 0.3171(3) 0.0288(14) Uani 1 1 d .
C3 C 0.0872(3) -0.0442(5) 0.3062(4) 0.0363(16) Uani 1 1 d .
H3A H 0.0480 -0.0451 0.2842 0.054 Uiso 1 1 calc R
H3B H 0.1109 -0.0762 0.3562 0.054 Uiso 1 1 calc R
H3C H 0.0902 -0.0761 0.2712 0.054 Uiso 1 1 calc R
C4 C 0.1852(2) 0.2058(4) 0.3074(3) 0.0209(13) Uani 1 1 d .
C5 C 0.1834(2) 0.2345(4) 0.4009(3) 0.0254(14) Uani 1 1 d .
H5 H 0.1806 0.2253 0.4393 0.030 Uiso 1 1 calc R
C6 C 0.1923(2) 0.3164(4) 0.3813(3) 0.0242(13) Uani 1 1 d .
H6 H 0.1969 0.3757 0.4034 0.029 Uiso 1 1 calc R
C7 C 0.1820(2) 0.1600(4) 0.2478(3) 0.0231(13) Uani 1 1 d .
C8 C 0.1330(3) 0.1141(4) 0.1864(3) 0.0249(13) Uani 1 1 d .
H8 H 0.1016 0.1110 0.1838 0.030 Uiso 1 1 calc R
C9 C 0.1301(3) 0.0730(5) 0.1291(4) 0.0372(17) Uani 1 1 d .
H9 H 0.0966 0.0421 0.0873 0.045 Uiso 1 1 calc R
C10 C 0.1758(3) 0.0767(5) 0.1326(4) 0.0381(17) Uani 1 1 d .
H10 H 0.1735 0.0482 0.0932 0.046 Uiso 1 1 calc R
C11 C 0.2246(3) 0.1218(5) 0.1932(4) 0.0350(16) Uani 1 1 d .
H11 H 0.2557 0.1247 0.1952 0.042 Uiso 1 1 calc R
C12 C 0.2284(3) 0.1632(4) 0.2518(4) 0.0268(14) Uani 1 1 d .
H12 H 0.2621 0.1933 0.2939 0.032 Uiso 1 1 calc R
C13 C 0.1928(2) 0.3718(4) 0.2785(3) 0.0262(14) Uani 1 1 d .
H13A H 0.2096 0.3481 0.2569 0.031 Uiso 1 1 calc R
H13B H 0.2156 0.4256 0.3124 0.031 Uiso 1 1 calc R
C14 C 0.1317(3) 0.4034(4) 0.2124(3) 0.0265(14) Uani 1 1 d .
C15 C 0.1081(3) 0.4713(4) 0.2252(4) 0.0325(15) Uani 1 1 d .
H15 H 0.1296 0.5013 0.2740 0.039 Uiso 1 1 calc R
C16 C 0.0520(3) 0.4960(5) 0.1659(4) 0.0344(15) Uani 1 1 d .
H16 H 0.0352 0.5430 0.1743 0.041 Uiso 1 1 calc R
C17 C 0.0209(3) 0.4528(5) 0.0952(4) 0.0349(16) Uani 1 1 d .
H17 H -0.0174 0.4698 0.0553 0.042 Uiso 1 1 calc R
C18 C 0.0452(3) 0.3843(4) 0.0817(3) 0.0280(14) Uani 1 1 d .
C19 C 0.1009(2) 0.3596(4) 0.1409(3) 0.0256(14) Uani 1 1 d .
H19 H 0.1181 0.3130 0.1327 0.031 Uiso 1 1 calc R
C20 C 0.0378(3) 0.2901(6) -0.0104(4) 0.051(2) Uani 1 1 d .
H20A H 0.0674 0.3259 -0.0033 0.076 Uiso 1 1 calc R
H20B H 0.0096 0.2705 -0.0644 0.076 Uiso 1 1 calc R
H20C H 0.0543 0.2348 0.0229 0.076 Uiso 1 1 calc R
C21 C 0.3261(2) -0.1373(4) 0.5070(3) 0.0247(13) Uani 1 1 d .
C22 C 0.3724(3) -0.0981(5) 0.5769(4) 0.0369(16) Uani 1 1 d .
H22 H 0.3718 -0.0338 0.5865 0.044 Uiso 1 1 calc R
C23 C 0.4191(3) -0.1512(5) 0.6322(4) 0.0351(16) Uani 1 1 d .
H23 H 0.4501 -0.1236 0.6798 0.042 Uiso 1 1 calc R
C24 C 0.4206(3) -0.2441(5) 0.6184(4) 0.0378(17) Uani 1 1 d .
H24 H 0.4528 -0.2806 0.6564 0.045 Uiso 1 1 calc R
C25 C 0.3756(3) -0.2844(5) 0.5498(4) 0.0364(16) Uani 1 1 d .
H25 H 0.3770 -0.3485 0.5405 0.044 Uiso 1 1 calc R
C26 C 0.3276(3) -0.2313(4) 0.4936(4) 0.0308(15) Uani 1 1 d .
H26 H 0.2963 -0.2595 0.4466 0.037 Uiso 1 1 calc R
C27 C 0.2210(2) -0.1271(4) 0.3485(3) 0.0256(14) Uani 1 1 d .
C28 C 0.1926(2) -0.2009(4) 0.3493(4) 0.0291(14) Uani 1 1 d .
H28 H 0.2008 -0.2167 0.3959 0.035 Uiso 1 1 calc R
C29 C 0.1528(3) -0.2516(5) 0.2832(4) 0.0339(16) Uani 1 1 d .
H29 H 0.1338 -0.3021 0.2846 0.041 Uiso 1 1 calc R
C30 C 0.1406(3) -0.2287(5) 0.2152(4) 0.0356(16) Uani 1 1 d .
H30 H 0.1133 -0.2636 0.1697 0.043 Uiso 1 1 calc R
C31 C 0.1681(3) -0.1547(5) 0.2133(4) 0.0392(17) Uani 1 1 d .
H31 H 0.1591 -0.1383 0.1661 0.047 Uiso 1 1 calc R
C32 C 0.2085(3) -0.1048(4) 0.2794(4) 0.0283(14) Uani 1 1 d .
H32 H 0.2278 -0.0552 0.2780 0.034 Uiso 1 1 calc R
C33 C 0.3043(2) 0.0281(4) 0.4270(3) 0.0210(13) Uani 1 1 d .
C34 C 0.3111(2) 0.1178(4) 0.4566(3) 0.0234(13) Uani 1 1 d .
H34 H 0.2912 0.1351 0.4730 0.028 Uiso 1 1 calc R
C35 C 0.3466(2) 0.1808(4) 0.4619(3) 0.0263(14) Uani 1 1 d .
H35 H 0.3506 0.2418 0.4813 0.032 Uiso 1 1 calc R
C36 C 0.3763(2) 0.1561(4) 0.4393(3) 0.0277(14) Uani 1 1 d .
H36 H 0.4018 0.1995 0.4451 0.033 Uiso 1 1 calc R
C37 C 0.3694(2) 0.0683(4) 0.4079(3) 0.0256(14) Uani 1 1 d .
H37 H 0.3887 0.0524 0.3903 0.031 Uiso 1 1 calc R
C38 C 0.3340(2) 0.0042(4) 0.4029(3) 0.0250(13) Uani 1 1 d .
H38 H 0.3298 -0.0565 0.3830 0.030 Uiso 1 1 calc R
C39 C 0.5000 0.1916(10) 0.7500 0.135(9) Uani 1 2 d S
H39A H 0.4816 0.2327 0.7626 0.162 Uiso 0.50 1 calc PR
H39B H 0.5184 0.2327 0.7374 0.162 Uiso 0.50 1 calc PR
C40 C 0.4755(3) 0.4269(6) 0.6073(5) 0.059(2) Uani 1 1 d .
H40A H 0.5005 0.4114 0.6629 0.071 Uiso 1 1 calc R
H40B H 0.4365 0.4316 0.5872 0.071 Uiso 1 1 calc R
Cl1 Cl 0.16603(6) 0.07683(11) 0.49392(9) 0.0295(4) Uani 1 1 d .
Cl2 Cl 0.27264(6) -0.06927(10) 0.58582(8) 0.0269(3) Uani 1 1 d .
Cl3 Cl 0.44982(11) 0.1320(3) 0.67096(17) 0.1164(13) Uani 1 1 d .
Cl5 Cl 0.47941(11) 0.3386(2) 0.5584(2) 0.1173(14) Uani 1 1 d .
N1 N 0.17921(19) 0.1663(3) 0.3546(3) 0.0203(11) Uani 1 1 d .
N2 N 0.19336(19) 0.2980(3) 0.3233(3) 0.0220(11) Uani 1 1 d .
O1 O 0.01148(18) 0.3471(3) 0.0095(2) 0.0383(12) Uani 1 1 d .
O2 O 0.07557(18) 0.1210(3) 0.2953(3) 0.0387(12) Uani 1 1 d .
P1 P 0.26776(6) -0.05949(11) 0.43685(9) 0.0215(3) Uani 1 1 d .
Pd1 Pd 0.218298(18) 0.00480(3) 0.46514(2) 0.02024(15) 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'
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_1
_geom_angle_site_symmetry_3
N1 C1 C2 109.2(5) . .
N1 C1 Pd1 114.8(3) . .
C2 C1 Pd1 109.1(4) . .
N1 C1 H1 107.8 . .
C2 C1 H1 107.8 . .
Pd1 C1 H1 107.8 . .
O2 C2 C3 122.9(6) . .
O2 C2 C1 122.1(6) . .
C3 C2 C1 114.9(5) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 N2 107.3(5) . .
N1 C4 C7 127.4(5) . .
N2 C4 C7 125.3(5) . .
C6 C5 N1 107.2(5) . .
C6 C5 H5 126.4 . .
N1 C5 H5 126.4 . .
C5 C6 N2 107.2(5) . .
C5 C6 H6 126.4 . .
N2 C6 H6 126.4 . .
C8 C7 C12 119.8(6) . .
C8 C7 C4 120.7(5) . .
C12 C7 C4 119.5(5) . .
C9 C8 C7 120.1(6) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.4(6) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C11 C10 C9 120.0(6) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.3(6) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C7 C12 C11 119.4(6) . .
C7 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
N2 C13 C14 109.6(5) . .
N2 C13 H13A 109.8 . .
C14 C13 H13A 109.8 . .
N2 C13 H13B 109.8 . .
C14 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
C15 C14 C19 121.2(6) . .
C15 C14 C13 119.9(6) . .
C19 C14 C13 118.9(6) . .
C14 C15 C16 119.2(6) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C17 C16 C15 120.4(6) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.5(6) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
O1 C18 C19 124.7(6) . .
O1 C18 C17 116.2(5) . .
C19 C18 C17 119.1(6) . .
C18 C19 C14 119.7(6) . .
C18 C19 H19 120.1 . .
C14 C19 H19 120.1 . .
O1 C20 H20A 109.5 . .
O1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 118.9(6) . .
C26 C21 P1 123.7(5) . .
C22 C21 P1 117.3(5) . .
C23 C22 C21 121.2(6) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C24 C23 C22 119.7(6) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 120.3(6) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C26 120.4(6) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C21 C26 C25 119.5(6) . .
C21 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C28 C27 C32 118.7(6) . .
C28 C27 P1 116.6(5) . .
C32 C27 P1 124.4(5) . .
C29 C28 C27 120.9(6) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C30 C29 C28 119.9(6) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C31 120.0(6) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 120.3(6) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C27 120.2(6) . .
C31 C32 H32 119.9 . .
C27 C32 H32 119.9 . .
C38 C33 C34 119.0(5) . .
C38 C33 P1 121.3(4) . .
C34 C33 P1 118.7(4) . .
C35 C34 C33 120.0(6) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 120.6(6) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C35 C36 C37 120.6(6) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C38 C37 C36 119.1(5) . .
C38 C37 H37 120.5 . .
C36 C37 H37 120.5 . .
C37 C38 C33 120.7(6) . .
C37 C38 H38 119.7 . .
C33 C38 H38 119.7 . .
Cl3 C39 Cl3 118.2(9) . 2_656
Cl3 C39 H39A 107.8 . .
Cl3 C39 H39A 107.8 2_656 .
Cl3 C39 H39B 107.8 . .
Cl3 C39 H39B 107.8 2_656 .
H39A C39 H39B 107.1 . .
Cl5 C40 Cl4 110.3(5) . .
Cl5 C40 H40A 109.6 . .
Cl4 C40 H40A 109.6 . .
Cl5 C40 H40B 109.6 . .
Cl4 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C4 N1 C5 109.2(5) . .
C4 N1 C1 125.6(5) . .
C5 N1 C1 125.1(5) . .
C4 N2 C6 109.1(5) . .
C4 N2 C13 127.0(5) . .
C6 N2 C13 122.9(5) . .
C18 O1 C20 117.3(5) . .
C33 P1 C27 110.2(3) . .
C33 P1 C21 100.3(3) . .
C27 P1 C21 105.7(3) . .
C33 P1 Pd1 111.67(19) . .
C27 P1 Pd1 109.5(2) . .
C21 P1 Pd1 118.89(19) . .
C1 Pd1 P1 87.19(16) . .
C1 Pd1 Cl2 177.77(15) . .
P1 Pd1 Cl2 92.79(6) . .
C1 Pd1 Cl1 91.77(16) . .
P1 Pd1 Cl1 178.46(6) . .
Cl2 Pd1 Cl1 88.28(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl4 C40 1.750(10) .
C1 N1 1.475(7) .
C1 C2 1.506(8) .
C1 Pd1 2.103(5) .
C1 H1 1.0000 .
C2 O2 1.203(7) .
C2 C3 1.502(9) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 N1 1.340(7) .
C4 N2 1.349(7) .
C4 C7 1.459(8) .
C5 C6 1.348(8) .
C5 N1 1.382(7) .
C5 H5 0.9500 .
C6 N2 1.378(7) .
C6 H6 0.9500 .
C7 C8 1.395(8) .
C7 C12 1.398(8) .
C8 C9 1.385(8) .
C8 H8 0.9500 .
C9 C10 1.386(9) .
C9 H9 0.9500 .
C10 C11 1.383(9) .
C10 H10 0.9500 .
C11 C12 1.400(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 N2 1.466(7) .
C13 C14 1.543(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.367(9) .
C14 C19 1.393(8) .
C15 C16 1.393(9) .
C15 H15 0.9500 .
C16 C17 1.375(9) .
C16 H16 0.9500 .
C17 C18 1.395(9) .
C17 H17 0.9500 .
C18 O1 1.361(7) .
C18 C19 1.387(8) .
C19 H19 0.9500 .
C20 O1 1.432(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.388(8) .
C21 C22 1.394(9) .
C21 P1 1.824(6) .
C22 C23 1.379(9) .
C22 H22 0.9500 .
C23 C24 1.374(9) .
C23 H23 0.9500 .
C24 C25 1.376(9) .
C24 H24 0.9500 .
C25 C26 1.403(8) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.390(8) .
C27 C32 1.397(8) .
C27 P1 1.817(6) .
C28 C29 1.381(9) .
C28 H28 0.9500 .
C29 C30 1.379(9) .
C29 H29 0.9500 .
C30 C31 1.385(9) .
C30 H30 0.9500 .
C31 C32 1.379(9) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.400(8) .
C33 C34 1.402(8) .
C33 P1 1.813(6) .
C34 C35 1.375(8) .
C34 H34 0.9500 .
C35 C36 1.378(8) .
C35 H35 0.9500 .
C36 C37 1.393(8) .
C36 H36 0.9500 .
C37 C38 1.386(8) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 Cl3 1.660(8) .
C39 Cl3 1.660(8) 2_656
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 Cl5 1.747(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
Cl1 Pd1 2.3687(15) .
Cl2 Pd1 2.3476(17) .
P1 Pd1 2.2359(16) .
