#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005659.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_7005659
loop_
_publ_author_name
'Kealey, Steven'
'Long, Nicholas J.'
'Miller, Philip W.'
'White, Andrew J. P.'
'Hitchcock, Peter B.'
'Gee, Antony'
_publ_section_title
;
 Variable coordination behaviour of pyrazole-containing N,P and N,P(O)
 ligands towards palladium(II).
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2823
_journal_page_last               2832
_journal_paper_doi               10.1039/b704051b
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H34 N4 P2 Pd, C H Cl3, 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C43 H39 Cl5 N4 O2 P2 Pd'
_chemical_formula_weight         1021.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-09-04T11:28:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.680(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5729(3)
_cell_length_b                   12.3105(1)
_cell_length_c                   24.1681(4)
_cell_measurement_reflns_used    40264
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     4286.09(12)
_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    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.95265E-2
_diffrn_orient_matrix_UB_12      0.181881E-1
_diffrn_orient_matrix_UB_13      0.407914E-1
_diffrn_orient_matrix_UB_21      0.39879E-1
_diffrn_orient_matrix_UB_22      -0.659221E-1
_diffrn_orient_matrix_UB_23      0.80397E-2
_diffrn_orient_matrix_UB_31      0.560127E-1
_diffrn_orient_matrix_UB_32      0.438408E-1
_diffrn_orient_matrix_UB_33      -0.48339E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64821
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.251
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+19.6937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                6347
_reflns_number_total             8415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704051b.txt
_cod_data_source_block           (1b)-aug2306
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7005659
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
Pd Pd 0.28249(3) 0.24216(3) 0.066927(15) 0.02322(13) Uani 1 1 d . . .
Cl1 Cl 0.13822(11) -0.00370(12) 0.07604(7) 0.0479(4) Uani 1 1 d . . .
Cl2 Cl 0.35899(17) 0.39942(16) -0.03829(11) 0.0851(7) Uani 1 1 d . . .
Cl3 Cl 0.65837(18) 0.7313(2) 0.20350(13) 0.0941(8) Uani 1 1 d . . .
Cl4 Cl 0.74308(19) 0.5162(2) 0.21749(11) 0.0912(7) Uani 1 1 d . . .
Cl5 Cl 0.82973(18) 0.6875(3) 0.16205(15) 0.1209(11) Uani 1 1 d . . .
P1 P 0.23352(9) 0.38785(10) 0.11102(5) 0.0237(3) Uani 1 1 d . . .
P2 P 0.39499(9) 0.17642(10) 0.13267(5) 0.0220(3) Uani 1 1 d . . .
O1 O 0.0758(4) -0.0636(4) -0.0530(2) 0.0696(15) Uani 1 1 d . . .
O2 O 0.4382(9) 0.5886(11) 0.0415(5) 0.058(5) Uani 0.374(13) 1 d P . .
O3 O 0.1404(9) 0.0162(13) -0.1483(5) 0.142(6) Uani 0.626(13) 1 d P . .
N1 N 0.1165(3) 0.1868(4) -0.01566(19) 0.0302(10) Uani 1 1 d . . .
H1N H 0.130(4) 0.125(5) -0.005(2) 0.035(17) Uiso 1 1 d . . .
N2 N 0.1660(3) 0.2726(3) 0.00849(17) 0.0266(9) Uani 1 1 d . . .
N3 N 0.3358(3) 0.1567(4) -0.03778(18) 0.0335(11) Uani 1 1 d . . .
H3N H 0.332(4) 0.224(5) -0.050(2) 0.034(16) Uiso 1 1 d . . .
N4 N 0.3339(3) 0.1291(3) 0.01583(16) 0.0262(9) Uani 1 1 d . . .
C1 C 0.1264(4) 0.3683(4) 0.1395(2) 0.0276(11) Uani 1 1 d . . .
C2 C 0.0836(4) 0.4581(4) 0.1611(2) 0.0316(12) Uani 1 1 d . . .
H2 H 0.1132 0.5271 0.1633 0.038 Uiso 1 1 calc R . .
C3 C -0.0014(4) 0.4458(5) 0.1791(2) 0.0369(13) Uani 1 1 d . . .
H3 H -0.0299 0.5062 0.1942 0.044 Uiso 1 1 calc R . .
C4 C -0.0450(4) 0.3460(5) 0.1752(2) 0.0423(14) Uani 1 1 d . . .
H4 H -0.1032 0.3377 0.1879 0.051 Uiso 1 1 calc R . .
C5 C -0.0045(4) 0.2593(5) 0.1533(2) 0.0387(13) Uani 1 1 d . . .
H5 H -0.0355 0.1912 0.15 0.046 Uiso 1 1 calc R . .
C6 C 0.0816(4) 0.2693(4) 0.1356(2) 0.0315(12) Uani 1 1 d . . .
H6 H 0.1094 0.2082 0.1208 0.038 Uiso 1 1 calc R . .
C7 C 0.3191(4) 0.4505(4) 0.1632(2) 0.0331(13) Uani 1 1 d . . .
C8 C 0.4027(4) 0.4799(4) 0.1446(3) 0.0436(15) Uani 1 1 d . . .
H8 H 0.4097 0.4694 0.1066 0.052 Uiso 1 1 calc R . .
C9 C 0.4745(5) 0.5239(5) 0.1816(4) 0.064(2) Uani 1 1 d . . .
H9 H 0.5309 0.5434 0.1689 0.077 Uiso 1 1 calc R . .
C10 C 0.4644(6) 0.5391(5) 0.2359(4) 0.071(3) Uani 1 1 d . . .
H10 H 0.514 0.5697 0.2612 0.085 Uiso 1 1 calc R . .
C11 C 0.3839(6) 0.5111(5) 0.2548(3) 0.062(2) Uani 1 1 d . . .
H11 H 0.3784 0.5227 0.2931 0.075 Uiso 1 1 calc R . .
C12 C 0.3088(5) 0.4654(4) 0.2187(2) 0.0433(16) Uani 1 1 d . . .
H12 H 0.253 0.4455 0.232 0.052 Uiso 1 1 calc R . .
C13 C 0.2027(3) 0.4944(4) 0.0584(2) 0.0224(10) Uani 1 1 d . . .
C14 C 0.2247(4) 0.6025(4) 0.0729(2) 0.0281(11) Uani 1 1 d . . .
H14 H 0.2601 0.6183 0.1083 0.034 Uiso 1 1 calc R . .
C15 C 0.1956(4) 0.6869(4) 0.0362(2) 0.0285(11) Uani 1 1 d . . .
H15 H 0.2106 0.76 0.0467 0.034 Uiso 1 1 calc R . .
C16 C 0.1448(4) 0.6642(4) -0.0153(2) 0.0309(12) Uani 1 1 d . . .
H16 H 0.1245 0.7216 -0.0404 0.037 Uiso 1 1 calc R . .
C17 C 0.1233(4) 0.5582(4) -0.0303(2) 0.0300(12) Uani 1 1 d . . .
H17 H 0.0891 0.5433 -0.0662 0.036 Uiso 1 1 calc R . .
C18 C 0.1508(3) 0.4723(4) 0.0061(2) 0.0222(10) Uani 1 1 d . . .
C19 C 0.1207(3) 0.3619(4) -0.0120(2) 0.0241(10) Uani 1 1 d . . .
C20 C 0.0426(4) 0.3310(4) -0.0497(2) 0.0308(12) Uani 1 1 d . . .
H20 H -0.0011 0.3779 -0.0709 0.037 Uiso 1 1 calc R . .
C21 C 0.0417(4) 0.2197(4) -0.0498(2) 0.0330(12) Uani 1 1 d . . .
H21 H -0.004 0.1745 -0.0704 0.04 Uiso 1 1 calc R . .
C22 C 0.5131(4) 0.2076(4) 0.1227(2) 0.0275(11) Uani 1 1 d . . .
C23 C 0.5871(4) 0.1538(5) 0.1546(2) 0.0364(13) Uani 1 1 d . . .
H23 H 0.5755 0.1001 0.1809 0.044 Uiso 1 1 calc R . .
C24 C 0.6774(4) 0.1785(7) 0.1479(3) 0.0544(19) Uani 1 1 d . . .
H24 H 0.7276 0.1419 0.1698 0.065 Uiso 1 1 calc R . .
C25 C 0.6951(5) 0.2559(7) 0.1094(3) 0.068(2) Uani 1 1 d . . .
H25 H 0.7572 0.2729 0.105 0.081 Uiso 1 1 calc R . .
C26 C 0.6230(6) 0.3074(6) 0.0779(3) 0.061(2) Uani 1 1 d . . .
H26 H 0.6354 0.3605 0.0515 0.073 Uiso 1 1 calc R . .
C27 C 0.5304(4) 0.2839(5) 0.0836(2) 0.0394(14) Uani 1 1 d . . .
H27 H 0.4807 0.3199 0.0609 0.047 Uiso 1 1 calc R . .
C28 C 0.3849(3) 0.2071(4) 0.2054(2) 0.0241(10) Uani 1 1 d . . .
C29 C 0.4575(4) 0.2513(4) 0.2427(2) 0.0289(11) Uani 1 1 d . . .
H29 H 0.516 0.2641 0.2312 0.035 Uiso 1 1 calc R . .
C30 C 0.4437(4) 0.2764(5) 0.2969(2) 0.0372(13) Uani 1 1 d . . .
H30 H 0.4932 0.306 0.3226 0.045 Uiso 1 1 calc R . .
C31 C 0.3585(4) 0.2588(4) 0.3136(2) 0.0379(13) Uani 1 1 d . . .
H31 H 0.3492 0.2771 0.3505 0.046 Uiso 1 1 calc R . .
C32 C 0.2865(4) 0.2142(4) 0.2764(2) 0.0350(13) Uani 1 1 d . . .
H32 H 0.2278 0.2016 0.2878 0.042 Uiso 1 1 calc R . .
C33 C 0.3005(4) 0.1880(4) 0.2223(2) 0.0291(11) Uani 1 1 d . . .
H33 H 0.2514 0.1568 0.197 0.035 Uiso 1 1 calc R . .
C34 C 0.3903(3) 0.0271(4) 0.1285(2) 0.0237(10) Uani 1 1 d . . .
C35 C 0.4066(4) -0.0326(4) 0.1781(2) 0.0317(12) Uani 1 1 d . . .
H35 H 0.4111 0.004 0.213 0.038 Uiso 1 1 calc R . .
C36 C 0.4161(4) -0.1439(4) 0.1770(2) 0.0374(13) Uani 1 1 d . . .
H36 H 0.4277 -0.1835 0.2111 0.045 Uiso 1 1 calc R . .
C37 C 0.4090(4) -0.1978(4) 0.1266(3) 0.0367(13) Uani 1 1 d . . .
H37 H 0.4161 -0.2745 0.126 0.044 Uiso 1 1 calc R . .
C38 C 0.3915(4) -0.1409(4) 0.0774(2) 0.0324(12) Uani 1 1 d . . .
H38 H 0.3862 -0.1789 0.0428 0.039 Uiso 1 1 calc R . .
C39 C 0.3814(3) -0.0274(4) 0.0771(2) 0.0264(11) Uani 1 1 d . . .
C40 C 0.3669(4) 0.0278(4) 0.0225(2) 0.0264(11) Uani 1 1 d . . .
C41 C 0.3874(4) -0.0093(5) -0.0289(2) 0.0390(14) Uani 1 1 d . . .
H41 H 0.4102 -0.079 -0.0367 0.047 Uiso 1 1 calc R . .
C42 C 0.3681(4) 0.0750(5) -0.0654(2) 0.0406(14) Uani 1 1 d . . .
H42 H 0.3763 0.0754 -0.1037 0.049 Uiso 1 1 calc R . .
C43 C 0.7255(6) 0.6308(8) 0.1727(4) 0.075(2) Uani 1 1 d . . .
H43 H 0.6903 0.6077 0.1358 0.09 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 0 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
N2 Pd N4 92.77(16) . . ?
N2 Pd P2 168.33(12) . . ?
N4 Pd P2 83.63(12) . . ?
N2 Pd P1 83.86(12) . . ?
N4 Pd P1 169.39(12) . . ?
P2 Pd P1 101.57(5) . . ?
C7 P1 C1 109.5(3) . . ?
C7 P1 C13 104.5(2) . . ?
C1 P1 C13 102.9(2) . . ?
C7 P1 Pd 115.77(18) . . ?
C1 P1 Pd 115.16(17) . . ?
C13 P1 Pd 107.62(16) . . ?
C22 P2 C28 107.4(2) . . ?
C22 P2 C34 103.4(2) . . ?
C28 P2 C34 104.6(2) . . ?
C22 P2 Pd 115.72(17) . . ?
C28 P2 Pd 116.65(16) . . ?
C34 P2 Pd 107.62(16) . . ?
C21 N1 N2 111.2(4) . . ?
C21 N1 H1N 128(4) . . ?
N2 N1 H1N 120(4) . . ?
C19 N2 N1 106.2(4) . . ?
C19 N2 Pd 135.1(3) . . ?
N1 N2 Pd 118.6(3) . . ?
C42 N3 N4 110.7(5) . . ?
C42 N3 H3N 123(4) . . ?
N4 N3 H3N 124(4) . . ?
C40 N4 N3 107.0(4) . . ?
C40 N4 Pd 135.2(3) . . ?
N3 N4 Pd 117.8(3) . . ?
C6 C1 C2 119.2(5) . . ?
C6 C1 P1 121.1(4) . . ?
C2 C1 P1 119.4(4) . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C12 C7 C8 120.0(5) . . ?
C12 C7 P1 124.6(5) . . ?
C8 C7 P1 115.3(4) . . ?
C9 C8 C7 120.2(7) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.9(8) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C9 C10 C11 120.8(7) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 121.3(7) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 117.7(7) . . ?
C7 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C18 C13 C14 118.8(4) . . ?
C18 C13 P1 122.0(4) . . ?
C14 C13 P1 118.9(4) . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120 . . ?
C17 C16 H16 120 . . ?
C16 C17 C18 121.3(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 119.2(4) . . ?
C17 C18 C19 117.9(4) . . ?
C13 C18 C19 122.8(4) . . ?
N2 C19 C20 109.0(4) . . ?
N2 C19 C18 122.7(4) . . ?
C20 C19 C18 128.3(4) . . ?
C21 C20 C19 106.2(5) . . ?
C21 C20 H20 126.9 . . ?
C19 C20 H20 126.9 . . ?
N1 C21 C20 107.3(5) . . ?
N1 C21 H21 126.3 . . ?
C20 C21 H21 126.3 . . ?
C27 C22 C23 119.6(5) . . ?
C27 C22 P2 120.7(4) . . ?
C23 C22 P2 119.7(4) . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C25 C24 C23 120.5(7) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 121.5(7) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 118.9(6) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C33 C28 C29 120.0(5) . . ?
C33 C28 P2 117.3(4) . . ?
C29 C28 P2 122.8(4) . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31 120 . . ?
C32 C31 H31 120 . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.4(5) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C39 119.4(5) . . ?
C35 C34 P2 118.6(4) . . ?
C39 C34 P2 121.6(4) . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36 120 . . ?
C35 C36 H36 120 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C37 C38 C39 121.2(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 118.4(5) . . ?
C34 C39 C40 123.7(4) . . ?
C38 C39 C40 117.7(5) . . ?
N4 C40 C41 108.6(5) . . ?
N4 C40 C39 122.7(4) . . ?
C41 C40 C39 128.6(5) . . ?
C42 C41 C40 106.0(5) . . ?
C42 C41 H41 127 . . ?
C40 C41 H41 127 . . ?
N3 C42 C41 107.6(5) . . ?
N3 C42 H42 126.2 . . ?
C41 C42 H42 126.2 . . ?
Cl5 C43 Cl4 111.3(5) . . ?
Cl5 C43 Cl3 109.1(5) . . ?
Cl4 C43 Cl3 109.3(5) . . ?
Cl5 C43 H43 109 . . ?
Cl4 C43 H43 109 . . ?
Cl3 C43 H43 109 . . ?
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
Pd N2 2.072(4) . ?
Pd N4 2.074(4) . ?
Pd P2 2.2541(13) . ?
Pd P1 2.2565(13) . ?
Cl3 C43 1.806(9) . ?
Cl4 C43 1.773(9) . ?
Cl5 C43 1.726(8) . ?
P1 C7 1.807(5) . ?
P1 C1 1.815(5) . ?
P1 C13 1.834(5) . ?
P2 C22 1.814(5) . ?
P2 C28 1.824(5) . ?
P2 C34 1.842(5) . ?
N1 C21 1.327(7) . ?
N1 N2 1.360(6) . ?
N1 H1N 0.82(6) . ?
N2 C19 1.337(6) . ?
N3 C42 1.332(7) . ?
N3 N4 1.344(6) . ?
N3 H3N 0.87(6) . ?
N4 C40 1.337(6) . ?
C1 C6 1.379(7) . ?
C1 C2 1.408(7) . ?
C2 C3 1.382(8) . ?
C2 H2 0.95 . ?
C3 C4 1.380(9) . ?
C3 H3 0.95 . ?
C4 C5 1.366(9) . ?
C4 H4 0.95 . ?
C5 C6 1.390(8) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.384(8) . ?
C7 C8 1.409(9) . ?
C8 C9 1.379(9) . ?
C8 H8 0.95 . ?
C9 C10 1.358(12) . ?
C9 H9 0.95 . ?
C10 C11 1.366(12) . ?
C10 H10 0.95 . ?
C11 C12 1.411(9) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C18 1.399(7) . ?
C13 C14 1.401(7) . ?
C14 C15 1.390(7) . ?
C14 H14 0.95 . ?
C15 C16 1.378(7) . ?
C15 H15 0.95 . ?
C16 C17 1.378(7) . ?
C16 H16 0.95 . ?
C17 C18 1.394(7) . ?
C17 H17 0.95 . ?
C18 C19 1.475(7) . ?
C19 C20 1.398(7) . ?
C20 C21 1.371(8) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 C27 1.383(8) . ?
C22 C23 1.395(8) . ?
C23 C24 1.384(8) . ?
C23 H23 0.95 . ?
C24 C25 1.383(11) . ?
C24 H24 0.95 . ?
C25 C26 1.357(11) . ?
C25 H25 0.95 . ?
C26 C27 1.407(9) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 C33 1.374(7) . ?
C28 C29 1.393(7) . ?
C29 C30 1.389(8) . ?
C29 H29 0.95 . ?
C30 C31 1.379(9) . ?
C30 H30 0.95 . ?
C31 C32 1.389(8) . ?
C31 H31 0.95 . ?
C32 C33 1.390(7) . ?
C32 H32 0.95 . ?
C33 H33 0.95 . ?
C34 C35 1.395(7) . ?
C34 C39 1.402(7) . ?
C35 C36 1.379(7) . ?
C35 H35 0.95 . ?
C36 C37 1.377(8) . ?
C36 H36 0.95 . ?
C37 C38 1.371(8) . ?
C37 H37 0.95 . ?
C38 C39 1.405(7) . ?
C38 H38 0.95 . ?
C39 C40 1.471(7) . ?
C40 C41 1.396(7) . ?
C41 C42 1.365(8) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
C43 H43 1 . ?
