#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007698.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_7007698
loop_
_publ_author_name
'Cadierno, Victorio'
'Díez, Josefina'
'García-Alvarez, Joaquín'
'Gimeno, José'
'Nebra, Noel'
'Rubio-García, Javier'
_publ_section_title
;
 Synthesis and reactivity studies of palladium(II) complexes containing
 the N-phosphorylated iminophosphorane-phosphine ligands
 Ph2PCH2P{=NP(=O)(OR)2}Ph2 (R=Et, Ph): application to the catalytic
 synthesis of 2,3-dimethylfuran.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5593
_journal_page_last               5604
_journal_paper_doi               10.1039/b609359k
_journal_year                    2006
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C38 H41 Cl2 N2 O3 P3 Pd1'
_chemical_formula_sum            'C38 H41 Cl2 N2 O3 P3 Pd'
_chemical_formula_weight         843.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 122.635(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.64380(10)
_cell_length_b                   14.8151(2)
_cell_length_c                   23.1199(2)
_cell_measurement_reflns_used    7183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      2
_cell_volume                     3935.5(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95 mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.099
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33004
_diffrn_reflns_theta_full        68.46
_diffrn_reflns_theta_max         68.46
_diffrn_reflns_theta_min         3.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.507
_exptl_absorpt_correction_T_max  0.6658
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'XABS (Parkin, Hope,1995)'
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.097
_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     446
_refine_ls_number_reflns         7224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0474
_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)+(0.0936P)²+0.7660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                6241
_reflns_number_total             7224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609359k.txt
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.0666(3) 0.6094(2) 0.71980(16) 0.0411(6) Uani 1 1 d . . .
H1A H 0.0320 0.5797 0.6756 0.049 Uiso 1 1 calc R . .
H1B H 0.0677 0.5663 0.7517 0.049 Uiso 1 1 calc R . .
C2 C -0.2734(7) 0.9101(6) 0.5514(5) 0.188(5) Uani 1 1 d . . .
H2A H -0.2661 0.9461 0.5885 0.226 Uiso 1 1 calc R . .
H2B H -0.2715 0.9515 0.5195 0.226 Uiso 1 1 calc R . .
C3 C -0.3782(7) 0.8717(9) 0.5188(5) 0.185(5) Uani 1 1 d . . .
H3A H -0.3852 0.8309 0.4845 0.277 Uiso 1 1 calc R . .
H3B H -0.4370 0.9175 0.4972 0.277 Uiso 1 1 calc R . .
H3C H -0.3881 0.8390 0.5512 0.277 Uiso 1 1 calc R . .
C4 C 0.0566(5) 0.8804(3) 0.5854(3) 0.0841(14) Uani 1 1 d . . .
H4A H -0.0088 0.8738 0.5384 0.101 Uiso 1 1 calc R . .
H4B H 0.0843 0.8207 0.6044 0.101 Uiso 1 1 calc R . .
C5 C 0.1512(5) 0.9319(4) 0.5866(3) 0.1015(17) Uani 1 1 d . . .
H5A H 0.2162 0.9376 0.6331 0.152 Uiso 1 1 calc R . .
H5B H 0.1233 0.9909 0.5675 0.152 Uiso 1 1 calc R . .
H5C H 0.1753 0.9005 0.5600 0.152 Uiso 1 1 calc R . .
C6 C -0.1719(3) 0.6593(2) 0.65553(19) 0.0504(8) Uani 1 1 d . . .
C7 C -0.2059(4) 0.6290(3) 0.5908(2) 0.0711(11) Uani 1 1 d . . .
H7 H -0.1524 0.6280 0.5776 0.085 Uiso 1 1 calc R . .
C8 C -0.3189(4) 0.6001(4) 0.5453(3) 0.0889(15) Uani 1 1 d . . .
H8 H -0.3407 0.5797 0.5019 0.107 Uiso 1 1 calc R . .
C9 C -0.3981(4) 0.6012(4) 0.5637(3) 0.0830(14) Uani 1 1 d . . .
H9 H -0.4736 0.5810 0.5330 0.100 Uiso 1 1 calc R . .
C10 C -0.3673(4) 0.6320(3) 0.6269(3) 0.0831(14) Uani 1 1 d . . .
H10 H -0.4223 0.6339 0.6389 0.100 Uiso 1 1 calc R . .
C11 C -0.2526(3) 0.6608(3) 0.6741(2) 0.0681(11) Uani 1 1 d . . .
H11 H -0.2313 0.6807 0.7176 0.082 Uiso 1 1 calc R . .
C12 C -0.0051(3) 0.7213(2) 0.79391(17) 0.0467(7) Uani 1 1 d . . .
C13 C 0.0132(3) 0.8083(2) 0.8207(2) 0.0567(9) Uani 1 1 d . . .
H13 H 0.0135 0.8573 0.7957 0.068 Uiso 1 1 calc R . .
C14 C 0.0310(4) 0.8209(3) 0.8852(2) 0.0694(11) Uani 1 1 d . . .
H14 H 0.0422 0.8790 0.9030 0.083 Uiso 1 1 calc R . .
C15 C 0.0325(4) 0.7492(3) 0.9230(2) 0.0697(11) Uani 1 1 d . . .
H15 H 0.0465 0.7586 0.9666 0.084 Uiso 1 1 calc R . .
C16 C 0.0133(4) 0.6630(4) 0.8965(2) 0.0720(11) Uani 1 1 d . . .
H16 H 0.0136 0.6145 0.9221 0.086 Uiso 1 1 calc R . .
C17 C -0.0066(4) 0.6485(3) 0.8317(2) 0.0605(9) Uani 1 1 d . . .
H17 H -0.0208 0.5905 0.8135 0.073 Uiso 1 1 calc R . .
C18 C 0.2653(3) 0.7104(3) 0.82441(17) 0.0520(8) Uani 1 1 d . . .
C19 C 0.2819(4) 0.6727(4) 0.8840(2) 0.0720(12) Uani 1 1 d . . .
H19 H 0.2753 0.6106 0.8870 0.086 Uiso 1 1 calc R . .
C20 C 0.3084(4) 0.7279(5) 0.9388(2) 0.0929(17) Uani 1 1 d . . .
H20 H 0.3210 0.7025 0.9791 0.111 Uiso 1 1 calc R . .
C21 C 0.3162(5) 0.8188(5) 0.9344(3) 0.107(2) Uani 1 1 d . . .
H21 H 0.3327 0.8552 0.9714 0.128 Uiso 1 1 calc R . .
C22 C 0.2999(5) 0.8571(4) 0.8759(3) 0.0948(18) Uani 1 1 d . . .
H22 H 0.3057 0.9193 0.8734 0.114 Uiso 1 1 calc R . .
C23 C 0.2744(4) 0.8026(3) 0.8199(2) 0.0659(11) Uani 1 1 d . . .
H23 H 0.2637 0.8283 0.7801 0.079 Uiso 1 1 calc R . .
C24 C 0.2955(3) 0.5336(2) 0.78053(17) 0.0482(7) Uani 1 1 d . . .
C25 C 0.4100(3) 0.5317(3) 0.8351(2) 0.0680(10) Uani 1 1 d . . .
H25 H 0.4461 0.5846 0.8587 0.082 Uiso 1 1 calc R . .
C26 C 0.4712(4) 0.4512(4) 0.8548(3) 0.0892(15) Uani 1 1 d . . .
H26 H 0.5482 0.4502 0.8917 0.107 Uiso 1 1 calc R . .
C27 C 0.4181(5) 0.3723(4) 0.8199(3) 0.0866(16) Uani 1 1 d . . .
H27 H 0.4590 0.3181 0.8333 0.104 Uiso 1 1 calc R . .
C28 C 0.3053(5) 0.3745(3) 0.7655(3) 0.0778(13) Uani 1 1 d . . .
H28 H 0.2697 0.3216 0.7417 0.093 Uiso 1 1 calc R . .
C29 C 0.2442(4) 0.4538(3) 0.7457(2) 0.0603(9) Uani 1 1 d . . .
H29 H 0.1674 0.4542 0.7085 0.072 Uiso 1 1 calc R . .
C30 C 0.4003(3) 0.7410(2) 0.74356(18) 0.0497(7) Uani 1 1 d . . .
C31 C 0.5860(3) 0.8207(3) 0.83410(19) 0.0554(9) Uani 1 1 d . . .
C32 C 0.5814(4) 0.9137(3) 0.8380(2) 0.0618(9) Uani 1 1 d . . .
C33 C 0.6844(5) 0.9561(4) 0.8879(3) 0.0818(14) Uani 1 1 d . . .
H33 H 0.6854 1.0185 0.8927 0.098 Uiso 1 1 calc R . .
C34 C 0.7828(5) 0.9085(5) 0.9294(3) 0.0926(17) Uani 1 1 d . . .
H34 H 0.8502 0.9388 0.9617 0.111 Uiso 1 1 calc R . .
C35 C 0.7846(4) 0.8178(5) 0.9246(3) 0.0914(18) Uani 1 1 d . . .
H35 H 0.8530 0.7866 0.9542 0.110 Uiso 1 1 calc R . .
C36 C 0.6862(3) 0.7701(3) 0.8762(2) 0.0717(11) Uani 1 1 d . . .
C37 C 0.4736(4) 0.9661(3) 0.7903(3) 0.0837(13) Uani 1 1 d . . .
H37A H 0.4458 0.9499 0.7437 0.126 Uiso 1 1 calc R . .
H37B H 0.4908 1.0295 0.7966 0.126 Uiso 1 1 calc R . .
H37C H 0.4149 0.9527 0.7999 0.126 Uiso 1 1 calc R . .
C38 C 0.6887(5) 0.6700(4) 0.8667(4) 0.112(2) Uani 1 1 d . . .
H38A H 0.6338 0.6410 0.8745 0.168 Uiso 1 1 calc R . .
H38B H 0.7654 0.6474 0.8988 0.168 Uiso 1 1 calc R . .
H38C H 0.6684 0.6577 0.8207 0.168 Uiso 1 1 calc R . .
Cl1 Cl 0.08894(7) 0.61885(6) 0.58457(4) 0.0565(2) Uani 1 1 d . . .
Cl2 Cl 0.32256(9) 0.71769(8) 0.59804(5) 0.0699(3) Uani 1 1 d . . .
N1 N 0.0043(3) 0.78628(19) 0.68141(15) 0.0486(6) Uani 1 1 d . . .
N2 N 0.4851(2) 0.7750(2) 0.78435(15) 0.0543(7) Uani 1 1 d . . .
O1 O -0.0732(3) 0.94665(19) 0.68936(17) 0.0785(8) Uani 1 1 d . . .
O2 O -0.1748(3) 0.8553(2) 0.57903(17) 0.0898(10) Uani 1 1 d . . .
O3 O 0.0203(3) 0.92681(18) 0.62464(16) 0.0757(8) Uani 1 1 d . . .
P1 P 0.21705(7) 0.63928(5) 0.74975(4) 0.04012(19) Uani 1 1 d . . .
P2 P -0.02577(7) 0.70335(5) 0.71099(4) 0.04150(19) Uani 1 1 d . . .
P3 P -0.05636(9) 0.88040(6) 0.64860(5) 0.0559(2) Uani 1 1 d . . .
Pd1 Pd 0.257899(18) 0.685234(15) 0.671877(11) 0.04132(12) 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
P2 C1 P1 115.25(16) . . ?
P2 C1 H1A 108.5 . . ?
P1 C1 H1A 108.5 . . ?
P2 C1 H1B 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 O2 119.1(8) . . ?
C3 C2 H2A 107.5 . . ?
O2 C2 H2A 107.5 . . ?
C3 C2 H2B 107.5 . . ?
O2 C2 H2B 107.5 . . ?
H2A C2 H2B 107.0 . . ?
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 . . ?
O3 C4 C5 109.7(4) . . ?
O3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
O3 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 119.0(4) . . ?
C7 C6 P2 118.8(3) . . ?
C11 C6 P2 122.1(3) . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 119.5(4) . . ?
C6 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C17 119.8(3) . . ?
C13 C12 P2 119.8(3) . . ?
C17 C12 P2 120.4(3) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C23 C18 C19 120.1(4) . . ?
C23 C18 P1 120.2(3) . . ?
C19 C18 P1 119.4(3) . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 119.1(5) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C29 118.7(4) . . ?
C25 C24 P1 120.9(3) . . ?
C29 C24 P1 120.1(3) . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.7(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 120.7(4) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
N2 C30 Pd1 177.7(3) . . ?
C32 C31 C36 123.5(4) . . ?
C32 C31 N2 118.3(4) . . ?
C36 C31 N2 118.2(4) . . ?
C31 C32 C33 116.1(4) . . ?
C31 C32 C37 122.1(4) . . ?
C33 C32 C37 121.8(4) . . ?
C34 C33 C32 121.6(5) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 121.0(5) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 121.3(5) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 116.5(5) . . ?
C35 C36 C38 122.1(5) . . ?
C31 C36 C38 121.3(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P2 N1 P3 134.9(2) . . ?
C30 N2 C31 177.1(4) . . ?
C2 O2 P3 122.0(4) . . ?
C4 O3 P3 122.5(3) . . ?
C24 P1 C18 107.07(17) . . ?
C24 P1 C1 104.15(15) . . ?
C18 P1 C1 104.93(15) . . ?
C24 P1 Pd1 103.06(10) . . ?
C18 P1 Pd1 117.64(13) . . ?
C1 P1 Pd1 118.65(10) . . ?
N1 P2 C12 114.98(16) . . ?
N1 P2 C6 114.90(16) . . ?
C12 P2 C6 106.69(16) . . ?
N1 P2 C1 108.75(15) . . ?
C12 P2 C1 107.05(15) . . ?
C6 P2 C1 103.63(15) . . ?
O1 P3 O3 107.32(17) . . ?
O1 P3 N1 120.23(17) . . ?
O3 P3 N1 106.03(16) . . ?
O1 P3 O2 112.4(2) . . ?
O3 P3 O2 104.5(2) . . ?
N1 P3 O2 105.14(17) . . ?
C30 Pd1 P1 90.64(10) . . ?
C30 Pd1 Cl1 178.80(10) . . ?
P1 Pd1 Cl1 90.53(3) . . ?
C30 Pd1 Cl2 86.45(10) . . ?
P1 Pd1 Cl2 171.68(4) . . ?
Cl1 Pd1 Cl2 92.35(3) . . ?
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
C1 P2 1.813(3) . ?
C1 P1 1.832(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.333(13) . ?
C2 O2 1.396(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O3 1.422(5) . ?
C4 C5 1.486(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.382(6) . ?
C6 C11 1.383(5) . ?
C6 P2 1.813(4) . ?
C7 C8 1.385(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.364(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.407(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.394(5) . ?
C12 C17 1.394(5) . ?
C12 P2 1.801(3) . ?
C13 C14 1.387(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.381(6) . ?
C18 C19 1.387(6) . ?
C18 P1 1.816(3) . ?
C19 C20 1.383(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.359(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.381(5) . ?
C24 C29 1.389(5) . ?
C24 P1 1.811(3) . ?
C25 C26 1.385(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N2 1.143(4) . ?
C30 Pd1 1.931(4) . ?
C31 C32 1.385(6) . ?
C31 C36 1.393(6) . ?
C31 N2 1.403(5) . ?
C32 C33 1.398(6) . ?
C32 C37 1.494(6) . ?
C33 C34 1.352(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.351(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(7) . ?
C35 H35 0.9300 . ?
C36 C38 1.502(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Cl1 Pd1 2.3102(8) . ?
Cl2 Pd1 2.3554(9) . ?
N1 P2 1.564(3) . ?
N1 P3 1.590(3) . ?
O1 P3 1.462(3) . ?
O2 P3 1.592(3) . ?
O3 P3 1.581(3) . ?
P1 Pd1 2.2579(8) . ?
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
C11 C6 C7 C8 -0.4(7) . . . . ?
P2 C6 C7 C8 -176.0(4) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
C8 C9 C10 C11 -1.4(8) . . . . ?
C7 C6 C11 C10 -0.3(7) . . . . ?
P2 C6 C11 C10 175.2(4) . . . . ?
C9 C10 C11 C6 1.2(7) . . . . ?
C17 C12 C13 C14 0.7(6) . . . . ?
P2 C12 C13 C14 -178.9(3) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C13 C14 C15 C16 -1.6(7) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C12 1.0(7) . . . . ?
C13 C12 C17 C16 -1.7(6) . . . . ?
P2 C12 C17 C16 177.9(3) . . . . ?
C23 C18 C19 C20 -0.5(6) . . . . ?
P1 C18 C19 C20 -174.2(4) . . . . ?
C18 C19 C20 C21 1.2(8) . . . . ?
C19 C20 C21 C22 -1.2(9) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C19 C18 C23 C22 -0.3(6) . . . . ?
P1 C18 C23 C22 173.3(3) . . . . ?
C21 C22 C23 C18 0.4(7) . . . . ?
C29 C24 C25 C26 -0.7(6) . . . . ?
P1 C24 C25 C26 -175.4(3) . . . . ?
C24 C25 C26 C27 0.1(7) . . . . ?
C25 C26 C27 C28 0.5(8) . . . . ?
C26 C27 C28 C29 -0.5(7) . . . . ?
C27 C28 C29 C24 -0.1(7) . . . . ?
C25 C24 C29 C28 0.7(6) . . . . ?
P1 C24 C29 C28 175.4(3) . . . . ?
C36 C31 C32 C33 -0.5(6) . . . . ?
N2 C31 C32 C33 -179.4(3) . . . . ?
C36 C31 C32 C37 177.7(4) . . . . ?
N2 C31 C32 C37 -1.1(6) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C37 C32 C33 C34 -177.7(4) . . . . ?
C32 C33 C34 C35 -0.8(8) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C34 C35 C36 C31 -1.1(8) . . . . ?
C34 C35 C36 C38 175.6(6) . . . . ?
C32 C31 C36 C35 0.8(6) . . . . ?
N2 C31 C36 C35 179.6(4) . . . . ?
C32 C31 C36 C38 -175.9(5) . . . . ?
N2 C31 C36 C38 3.0(7) . . . . ?
Pd1 C30 N2 C31 92(11) . . . . ?
C32 C31 N2 C30 -17(7) . . . . ?
C36 C31 N2 C30 164(7) . . . . ?
C3 C2 O2 P3 -145.2(8) . . . . ?
C5 C4 O3 P3 -165.1(4) . . . . ?
C25 C24 P1 C18 -36.4(3) . . . . ?
C29 C24 P1 C18 149.0(3) . . . . ?
C25 C24 P1 C1 -147.2(3) . . . . ?
C29 C24 P1 C1 38.2(3) . . . . ?
C25 C24 P1 Pd1 88.3(3) . . . . ?
C29 C24 P1 Pd1 -86.3(3) . . . . ?
C23 C18 P1 C24 145.3(3) . . . . ?
C19 C18 P1 C24 -41.1(4) . . . . ?
C23 C18 P1 C1 -104.4(3) . . . . ?
C19 C18 P1 C1 69.2(3) . . . . ?
C23 C18 P1 Pd1 30.0(4) . . . . ?
C19 C18 P1 Pd1 -156.4(3) . . . . ?
P2 C1 P1 C24 161.27(17) . . . . ?
P2 C1 P1 C18 48.9(2) . . . . ?
P2 C1 P1 Pd1 -84.94(17) . . . . ?
P3 N1 P2 C12 -74.0(3) . . . . ?
P3 N1 P2 C6 50.4(3) . . . . ?
P3 N1 P2 C1 166.0(2) . . . . ?
C13 C12 P2 N1 12.2(4) . . . . ?
C17 C12 P2 N1 -167.4(3) . . . . ?
C13 C12 P2 C6 -116.4(3) . . . . ?
C17 C12 P2 C6 64.0(3) . . . . ?
C13 C12 P2 C1 133.1(3) . . . . ?
C17 C12 P2 C1 -46.5(3) . . . . ?
C7 C6 P2 N1 59.2(4) . . . . ?
C11 C6 P2 N1 -116.3(4) . . . . ?
C7 C6 P2 C12 -172.1(3) . . . . ?
C11 C6 P2 C12 12.4(4) . . . . ?
C7 C6 P2 C1 -59.3(4) . . . . ?
C11 C6 P2 C1 125.2(3) . . . . ?
P1 C1 P2 N1 39.0(2) . . . . ?
P1 C1 P2 C12 -85.8(2) . . . . ?
P1 C1 P2 C6 161.64(18) . . . . ?
C4 O3 P3 O1 178.1(4) . . . . ?
C4 O3 P3 N1 48.4(4) . . . . ?
C4 O3 P3 O2 -62.4(4) . . . . ?
P2 N1 P3 O1 62.9(3) . . . . ?
P2 N1 P3 O3 -175.4(3) . . . . ?
P2 N1 P3 O2 -65.1(3) . . . . ?
C2 O2 P3 O1 18.3(7) . . . . ?
C2 O2 P3 O3 -97.7(7) . . . . ?
C2 O2 P3 N1 150.8(7) . . . . ?
N2 C30 Pd1 P1 -177(100) . . . . ?
N2 C30 Pd1 Cl1 16(13) . . . . ?
N2 C30 Pd1 Cl2 11(9) . . . . ?
C24 P1 Pd1 C30 -85.42(16) . . . . ?
C18 P1 Pd1 C30 32.08(17) . . . . ?
C1 P1 Pd1 C30 160.20(15) . . . . ?
C24 P1 Pd1 Cl1 94.31(12) . . . . ?
C18 P1 Pd1 Cl1 -148.20(14) . . . . ?
C1 P1 Pd1 Cl1 -20.07(11) . . . . ?
C24 P1 Pd1 Cl2 -15.9(3) . . . . ?
C18 P1 Pd1 Cl2 101.5(3) . . . . ?
C1 P1 Pd1 Cl2 -130.3(2) . . . . ?
