#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310190.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_4310190
loop_
_publ_author_name
'Joseph Kok-Peng Ng'
'Yongxin Li'
'Geok-Kheng Tan'
'Lip-Lin Koh'
'Jagadese J. Vittal'
'Pak-Hing Leung'
_publ_section_title
;
Stereochemical Investigations of a Novel Class of Chiral
Phosphapalladacycle Complexes Derived from
1-[(2,5-Dimethyl)phenyl]ethyldiphenylphosphine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9874
_journal_page_last               9886
_journal_paper_doi               10.1021/ic0509579
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H39 Cl N P Pd'
_chemical_formula_weight         658.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.7790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7890(7)
_cell_length_b                   13.1284(7)
_cell_length_c                   21.3695(12)
_cell_measurement_reflns_used    5361
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.45
_cell_volume                     3305.8(3)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_method       'ω 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26957
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.9335
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         17997
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0424
_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)+(0.0289P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                15906
_reflns_number_total             17997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0509579si20050614_025722.cif
_cod_data_source_block           1180
_cod_database_code               4310190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.371915(19) 0.459001(16) 0.359034(10) 0.02680(5) Uani 1 1 d . . .
Cl1 Cl 0.39422(8) 0.28156(6) 0.33507(4) 0.03682(19) Uani 1 1 d . . .
P1 P 0.26466(7) 0.42820(6) 0.44214(4) 0.02790(17) Uani 1 1 d . . .
N1 N 0.4885(2) 0.50593(19) 0.28911(12) 0.0325(6) Uani 1 1 d . . .
C1 C 0.3470(3) 0.6091(3) 0.36252(15) 0.0336(8) Uani 1 1 d . . .
C2 C 0.2495(3) 0.6612(3) 0.38197(15) 0.0415(8) Uani 1 1 d . . .
H2 H 0.1900 0.6239 0.3992 0.050 Uiso 1 1 calc R . .
C3 C 0.2395(3) 0.7648(3) 0.37631(17) 0.0461(9) Uani 1 1 d . . .
H3 H 0.1721 0.7970 0.3881 0.055 Uiso 1 1 calc R . .
C4 C 0.3284(4) 0.8238(3) 0.35315(17) 0.0465(10) Uani 1 1 d . . .
C5 C 0.3211(4) 0.9313(3) 0.3488(2) 0.0587(11) Uani 1 1 d . . .
H5 H 0.2554 0.9648 0.3620 0.070 Uiso 1 1 calc R . .
C6 C 0.4078(5) 0.9865(3) 0.3259(2) 0.0701(14) Uani 1 1 d . . .
H6 H 0.4016 1.0577 0.3225 0.084 Uiso 1 1 calc R . .
C7 C 0.5050(5) 0.9380(3) 0.3078(2) 0.0651(13) Uani 1 1 d . . .
H7 H 0.5651 0.9774 0.2930 0.078 Uiso 1 1 calc R . .
C8 C 0.5168(4) 0.8352(3) 0.31049(17) 0.0490(10) Uani 1 1 d . . .
H8 H 0.5842 0.8047 0.2975 0.059 Uiso 1 1 calc R . .
C9 C 0.4282(3) 0.7739(2) 0.33282(15) 0.0404(8) Uani 1 1 d . . .
C10 C 0.4325(3) 0.6647(3) 0.33668(14) 0.0358(7) Uani 1 1 d . . .
C11 C 0.5330(3) 0.6061(3) 0.31359(17) 0.0390(8) Uani 1 1 d . . .
H11 H 0.5669 0.6443 0.2789 0.047 Uiso 1 1 calc R . .
C12 C 0.6216(3) 0.5924(3) 0.3659(2) 0.0515(10) Uani 1 1 d . . .
H12A H 0.6425 0.6585 0.3830 0.077 Uiso 1 1 calc R . .
H12B H 0.6881 0.5596 0.3495 0.077 Uiso 1 1 calc R . .
H12C H 0.5908 0.5504 0.3986 0.077 Uiso 1 1 calc R . .
C13 C 0.5829(3) 0.4345(3) 0.27779(19) 0.0472(10) Uani 1 1 d . . .
H13A H 0.5539 0.3752 0.2554 0.071 Uiso 1 1 calc R . .
H13B H 0.6172 0.4133 0.3175 0.071 Uiso 1 1 calc R . .
H13C H 0.6395 0.4681 0.2530 0.071 Uiso 1 1 calc R . .
C14 C 0.4252(3) 0.5207(3) 0.22950(16) 0.0485(9) Uani 1 1 d . . .
H14A H 0.4760 0.5462 0.1983 0.073 Uiso 1 1 calc R . .
H14B H 0.3645 0.5694 0.2353 0.073 Uiso 1 1 calc R . .
H14C H 0.3931 0.4562 0.2156 0.073 Uiso 1 1 calc R . .
C15 C 0.3137(3) 0.3090(2) 0.48229(14) 0.0290(7) Uani 1 1 d . . .
H15 H 0.3136 0.2554 0.4497 0.035 Uiso 1 1 calc R . .
C16 C 0.4364(3) 0.3193(3) 0.50608(16) 0.0374(8) Uani 1 1 d . . .
H16A H 0.4402 0.3665 0.5410 0.056 Uiso 1 1 calc R . .
H16B H 0.4826 0.3446 0.4727 0.056 Uiso 1 1 calc R . .
H16C H 0.4645 0.2532 0.5197 0.056 Uiso 1 1 calc R . .
C17 C 0.2351(3) 0.2721(2) 0.53195(15) 0.0320(7) Uani 1 1 d . . .
C18 C 0.1640(3) 0.1871(3) 0.52169(17) 0.0408(8) Uani 1 1 d . . .
C19 C 0.0927(3) 0.1604(3) 0.56897(19) 0.0497(9) Uani 1 1 d . . .
H19 H 0.0456 0.1032 0.5632 0.060 Uiso 1 1 calc R . .
C20 C 0.0876(3) 0.2130(3) 0.6232(2) 0.0559(11) Uani 1 1 d . . .
H20 H 0.0373 0.1919 0.6539 0.067 Uiso 1 1 calc R . .
C21 C 0.1554(3) 0.2971(3) 0.63402(18) 0.0477(10) Uani 1 1 d . . .
C22 C 0.2307(3) 0.3247(3) 0.58754(16) 0.0353(8) Uani 1 1 d . . .
H22 H 0.2795 0.3804 0.5945 0.042 Uiso 1 1 calc R . .
C23 C 0.1539(4) 0.3582(4) 0.6937(2) 0.0779(15) Uani 1 1 d . . .
H23A H 0.0760 0.3735 0.7037 0.117 Uiso 1 1 calc R . .
H23B H 0.1953 0.4212 0.6883 0.117 Uiso 1 1 calc R . .
H23C H 0.1892 0.3191 0.7275 0.117 Uiso 1 1 calc R . .
C24 C 0.1648(4) 0.1264(3) 0.4621(2) 0.0609(12) Uani 1 1 d . . .
H24A H 0.1119 0.0700 0.4648 0.091 Uiso 1 1 calc R . .
H24B H 0.2405 0.1002 0.4558 0.091 Uiso 1 1 calc R . .
H24C H 0.1423 0.1697 0.4271 0.091 Uiso 1 1 calc R . .
C25 C 0.1147(3) 0.4104(2) 0.42065(16) 0.0339(7) Uani 1 1 d . . .
C26 C 0.0825(3) 0.4252(3) 0.35848(17) 0.0418(8) Uani 1 1 d . . .
H26 H 0.1376 0.4440 0.3297 0.050 Uiso 1 1 calc R . .
C27 C -0.0287(3) 0.4130(3) 0.33784(19) 0.0509(10) Uani 1 1 d . . .
H27 H -0.0490 0.4237 0.2954 0.061 Uiso 1 1 calc R . .
C28 C -0.1094(3) 0.3855(3) 0.3791(2) 0.0532(11) Uani 1 1 d . . .
H28 H -0.1852 0.3773 0.3652 0.064 Uiso 1 1 calc R . .
C29 C -0.0791(3) 0.3696(3) 0.4418(2) 0.0497(10) Uani 1 1 d . . .
H29 H -0.1345 0.3503 0.4703 0.060 Uiso 1 1 calc R . .
C30 C 0.0315(3) 0.3822(3) 0.46210(17) 0.0384(8) Uani 1 1 d . . .
H30 H 0.0514 0.3716 0.5045 0.046 Uiso 1 1 calc R . .
C31 C 0.2730(3) 0.5245(2) 0.50359(14) 0.0307(7) Uani 1 1 d . . .
C32 C 0.3799(3) 0.5622(3) 0.52040(16) 0.0404(8) Uani 1 1 d . . .
H32 H 0.4430 0.5426 0.4975 0.049 Uiso 1 1 calc R . .
C33 C 0.3946(4) 0.6289(3) 0.57074(18) 0.0480(10) Uani 1 1 d . . .
H33 H 0.4675 0.6525 0.5824 0.058 Uiso 1 1 calc R . .
C34 C 0.3019(4) 0.6598(3) 0.60314(18) 0.0582(11) Uani 1 1 d . . .
H34 H 0.3113 0.7048 0.6371 0.070 Uiso 1 1 calc R . .
C35 C 0.1963(4) 0.6254(3) 0.58618(19) 0.0552(11) Uani 1 1 d . . .
H35 H 0.1333 0.6475 0.6085 0.066 Uiso 1 1 calc R . .
C36 C 0.1800(3) 0.5582(3) 0.53635(16) 0.0409(8) Uani 1 1 d . . .
H36 H 0.1066 0.5357 0.5249 0.049 Uiso 1 1 calc R . .
Pd2 Pd 0.93996(2) 0.167301(18) 0.146985(11) 0.03112(6) Uani 1 1 d . . .
P2 P 0.80711(7) 0.19553(6) 0.07089(4) 0.03059(18) Uani 1 1 d . . .
Cl2 Cl 0.94500(10) 0.34539(7) 0.17257(5) 0.0529(3) Uani 1 1 d . . .
N2 N 1.0690(2) 0.1320(2) 0.21547(13) 0.0371(7) Uani 1 1 d . . .
C37 C 0.9305(3) 0.0145(3) 0.14399(15) 0.0320(8) Uani 1 1 d . . .
C38 C 0.8354(3) -0.0459(3) 0.12471(15) 0.0395(7) Uani 1 1 d . . .
H38 H 0.7702 -0.0145 0.1070 0.047 Uiso 1 1 calc R . .
C39 C 0.8384(3) -0.1495(3) 0.13182(17) 0.0455(9) Uani 1 1 d . . .
H39 H 0.7748 -0.1879 0.1186 0.055 Uiso 1 1 calc R . .
C40 C 0.9323(4) -0.2004(3) 0.15795(16) 0.0428(9) Uani 1 1 d . . .
C41 C 0.9354(4) -0.3066(3) 0.1665(2) 0.0592(12) Uani 1 1 d . . .
H41 H 0.8731 -0.3461 0.1525 0.071 Uiso 1 1 calc R . .
C42 C 1.0262(5) -0.3535(3) 0.1944(2) 0.0668(13) Uani 1 1 d . . .
H42 H 1.0261 -0.4246 0.1998 0.080 Uiso 1 1 calc R . .
C43 C 1.1196(5) -0.2964(4) 0.2151(2) 0.0665(13) Uani 1 1 d . . .
H43 H 1.1822 -0.3290 0.2346 0.080 Uiso 1 1 calc R . .
C44 C 1.1207(4) -0.1937(3) 0.20713(19) 0.0539(10) Uani 1 1 d . . .
H44 H 1.1849 -0.1565 0.2209 0.065 Uiso 1 1 calc R . .
C45 C 1.0282(3) -0.1412(3) 0.17888(16) 0.0415(8) Uani 1 1 d . . .
C46 C 1.0233(3) -0.0334(3) 0.17188(15) 0.0372(7) Uani 1 1 d . . .
C47 C 1.1201(3) 0.0338(3) 0.19316(18) 0.0436(9) Uani 1 1 d . . .
H47 H 1.1622 0.0006 0.2284 0.052 Uiso 1 1 calc R . .
C48 C 1.1993(3) 0.0510(3) 0.1399(2) 0.0605(12) Uani 1 1 d . . .
H48A H 1.2160 -0.0137 0.1202 0.091 Uiso 1 1 calc R . .
H48B H 1.2693 0.0815 0.1559 0.091 Uiso 1 1 calc R . .
H48C H 1.1635 0.0962 0.1093 0.091 Uiso 1 1 calc R . .
C49 C 1.0133(3) 0.1142(3) 0.27559(16) 0.0490(10) Uani 1 1 d . . .
H49A H 1.0694 0.0921 0.3069 0.073 Uiso 1 1 calc R . .
H49B H 0.9557 0.0619 0.2700 0.073 Uiso 1 1 calc R . .
H49C H 0.9781 0.1768 0.2893 0.073 Uiso 1 1 calc R . .
C50 C 1.1570(3) 0.2107(3) 0.2272(2) 0.0544(11) Uani 1 1 d . . .
H50A H 1.1240 0.2682 0.2486 0.082 Uiso 1 1 calc R . .
H50B H 1.1864 0.2333 0.1877 0.082 Uiso 1 1 calc R . .
H50C H 1.2183 0.1823 0.2530 0.082 Uiso 1 1 calc R . .
C51 C 0.8375(3) 0.3164(2) 0.02854(15) 0.0328(7) Uani 1 1 d . . .
H51 H 0.8578 0.3674 0.0611 0.039 Uiso 1 1 calc R . .
C52 C 0.9429(3) 0.3031(3) -0.01075(17) 0.0441(9) Uani 1 1 d . . .
H52A H 0.9259 0.2565 -0.0450 0.066 Uiso 1 1 calc R . .
H52B H 1.0045 0.2758 0.0153 0.066 Uiso 1 1 calc R . .
H52C H 0.9651 0.3686 -0.0274 0.066 Uiso 1 1 calc R . .
C53 C 0.7381(3) 0.3601(3) -0.00855(16) 0.0374(8) Uani 1 1 d . . .
C54 C 0.6856(3) 0.4489(3) 0.01237(18) 0.0470(9) Uani 1 1 d . . .
C55 C 0.5940(4) 0.4855(3) -0.0227(2) 0.0613(12) Uani 1 1 d . . .
H55 H 0.5602 0.5468 -0.0102 0.074 Uiso 1 1 calc R . .
C56 C 0.5499(4) 0.4370(4) -0.0748(2) 0.0651(14) Uani 1 1 d . . .
H56 H 0.4858 0.4636 -0.0963 0.078 Uiso 1 1 calc R . .
C57 C 0.6007(4) 0.3486(4) -0.09536(19) 0.0547(11) Uani 1 1 d . . .
C58 C 0.6963(3) 0.3134(3) -0.06248(17) 0.0434(9) Uani 1 1 d . . .
H58 H 0.7341 0.2557 -0.0775 0.052 Uiso 1 1 calc R . .
C59 C 0.5572(5) 0.2935(5) -0.1528(2) 0.0886(18) Uani 1 1 d . . .
H59A H 0.4842 0.3214 -0.1660 0.133 Uiso 1 1 calc R . .
H59B H 0.5490 0.2216 -0.1434 0.133 Uiso 1 1 calc R . .
H59C H 0.6105 0.3018 -0.1861 0.133 Uiso 1 1 calc R . .
C60 C 0.7248(4) 0.5049(4) 0.0700(2) 0.0774(15) Uani 1 1 d . . .
H60A H 0.6778 0.5647 0.0754 0.116 Uiso 1 1 calc R . .
H60B H 0.8032 0.5256 0.0658 0.116 Uiso 1 1 calc R . .
H60C H 0.7189 0.4607 0.1061 0.116 Uiso 1 1 calc R . .
C61 C 0.6680(3) 0.2067(2) 0.10700(16) 0.0346(7) Uani 1 1 d . . .
C62 C 0.5695(3) 0.2394(3) 0.07640(19) 0.0426(9) Uani 1 1 d . . .
H62 H 0.5702 0.2572 0.0338 0.051 Uiso 1 1 calc R . .
C63 C 0.4692(3) 0.2459(3) 0.1088(2) 0.0483(10) Uani 1 1 d . . .
H63 H 0.4025 0.2689 0.0882 0.058 Uiso 1 1 calc R . .
C64 C 0.4674(3) 0.2188(3) 0.1708(2) 0.0511(11) Uani 1 1 d . . .
H64 H 0.3992 0.2229 0.1923 0.061 Uiso 1 1 calc R . .
C65 C 0.5648(3) 0.1858(3) 0.20140(18) 0.0482(10) Uani 1 1 d . . .
H65 H 0.5633 0.1676 0.2439 0.058 Uiso 1 1 calc R . .
C66 C 0.6639(3) 0.1795(3) 0.16992(16) 0.0405(8) Uani 1 1 d . . .
H66 H 0.7302 0.1565 0.1911 0.049 Uiso 1 1 calc R . .
C67 C 0.7917(3) 0.1004(2) 0.00882(15) 0.0333(7) Uani 1 1 d . . .
C68 C 0.6894(3) 0.0680(3) -0.01564(17) 0.0448(9) Uani 1 1 d . . .
H68 H 0.6221 0.0935 0.0009 0.054 Uiso 1 1 calc R . .
C69 C 0.6831(4) -0.0015(3) -0.06428(19) 0.0565(11) Uani 1 1 d . . .
H69 H 0.6120 -0.0233 -0.0804 0.068 Uiso 1 1 calc R . .
C70 C 0.7808(4) -0.0386(3) -0.08895(17) 0.0576(10) Uani 1 1 d . . .
H70 H 0.7771 -0.0848 -0.1226 0.069 Uiso 1 1 calc R . .
C71 C 0.8839(4) -0.0080(3) -0.06435(19) 0.0523(11) Uani 1 1 d . . .
H71 H 0.9509 -0.0339 -0.0810 0.063 Uiso 1 1 calc R . .
C72 C 0.8905(3) 0.0603(3) -0.01531(16) 0.0406(8) Uani 1 1 d . . .
H72 H 0.9617 0.0798 0.0018 0.049 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 0.0000 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'
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
_geom_angle_publ_flag
C1 Pd1 N1 80.86(12) . . ?
C1 Pd1 P1 93.50(10) . . ?
N1 Pd1 P1 170.78(7) . . ?
C1 Pd1 Cl1 169.69(10) . . ?
N1 Pd1 Cl1 93.04(7) . . ?
P1 Pd1 Cl1 93.55(3) . . ?
C31 P1 C25 107.44(15) . . ?
C31 P1 C15 103.94(14) . . ?
C25 P1 C15 106.96(15) . . ?
C31 P1 Pd1 115.16(10) . . ?
C25 P1 Pd1 112.82(12) . . ?
C15 P1 Pd1 109.86(10) . . ?
C14 N1 C13 107.9(3) . . ?
C14 N1 C11 110.4(3) . . ?
C13 N1 C11 110.8(3) . . ?
C14 N1 Pd1 108.7(2) . . ?
C13 N1 Pd1 115.6(2) . . ?
C11 N1 Pd1 103.41(18) . . ?
C10 C1 C2 118.3(3) . . ?
C10 C1 Pd1 113.5(3) . . ?
C2 C1 Pd1 127.8(3) . . ?
C3 C2 C1 121.6(3) . . ?
C2 C3 C4 121.0(3) . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 C9 119.1(3) . . ?
C5 C4 C9 119.1(4) . . ?
C6 C5 C4 120.7(4) . . ?
C5 C6 C7 119.8(4) . . ?
C8 C7 C6 122.2(4) . . ?
C7 C8 C9 120.3(4) . . ?
C8 C9 C4 117.9(3) . . ?
C8 C9 C10 124.2(4) . . ?
C4 C9 C10 117.9(3) . . ?
C1 C10 C9 121.9(3) . . ?
C1 C10 C11 116.9(3) . . ?
C9 C10 C11 121.1(3) . . ?
N1 C11 C10 107.0(3) . . ?
N1 C11 C12 112.2(3) . . ?
C10 C11 C12 110.5(3) . . ?
C17 C15 C16 113.0(3) . . ?
C17 C15 P1 113.8(2) . . ?
C16 C15 P1 110.9(2) . . ?
C22 C17 C18 119.6(3) . . ?
C22 C17 C15 119.1(3) . . ?
C18 C17 C15 121.3(3) . . ?
C19 C18 C17 117.4(3) . . ?
C19 C18 C24 120.4(3) . . ?
C17 C18 C24 122.2(3) . . ?
C20 C19 C18 122.8(4) . . ?
C19 C20 C21 120.8(4) . . ?
C20 C21 C22 117.7(4) . . ?
C20 C21 C23 123.1(4) . . ?
C22 C21 C23 119.2(4) . . ?
C17 C22 C21 121.6(4) . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 P1 117.2(3) . . ?
C30 C25 P1 124.7(3) . . ?
C27 C26 C25 121.3(4) . . ?
C28 C27 C26 119.9(4) . . ?
C27 C28 C29 119.9(4) . . ?
C30 C29 C28 119.9(4) . . ?
C29 C30 C25 120.9(4) . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 P1 117.5(2) . . ?
C36 C31 P1 123.9(3) . . ?
C31 C32 C33 120.9(3) . . ?
C34 C33 C32 119.5(4) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 C36 121.1(4) . . ?
C31 C36 C35 119.7(4) . . ?
C37 Pd2 N2 80.95(12) . . ?
C37 Pd2 P2 96.00(10) . . ?
N2 Pd2 P2 176.19(8) . . ?
C37 Pd2 Cl2 168.48(9) . . ?
N2 Pd2 Cl2 92.47(8) . . ?
P2 Pd2 Cl2 90.91(3) . . ?
C67 P2 C61 106.83(15) . . ?
C67 P2 C51 104.20(15) . . ?
C61 P2 C51 108.79(15) . . ?
C67 P2 Pd2 117.56(11) . . ?
C61 P2 Pd2 108.61(12) . . ?
C51 P2 Pd2 110.51(11) . . ?
C49 N2 C50 106.9(3) . . ?
C49 N2 C47 109.4(3) . . ?
C50 N2 C47 111.5(3) . . ?
C49 N2 Pd2 107.7(2) . . ?
C50 N2 Pd2 116.5(2) . . ?
C47 N2 Pd2 104.6(2) . . ?
C46 C37 C38 118.5(3) . . ?
C46 C37 Pd2 113.5(3) . . ?
C38 C37 Pd2 127.4(3) . . ?
C39 C38 C37 120.2(3) . . ?
C38 C39 C40 122.6(4) . . ?
C39 C40 C41 122.9(4) . . ?
C39 C40 C45 118.3(4) . . ?
C41 C40 C45 118.7(4) . . ?
C42 C41 C40 121.6(5) . . ?
C41 C42 C43 120.0(4) . . ?
C44 C43 C42 120.3(4) . . ?
C43 C44 C45 121.9(4) . . ?
C44 C45 C46 124.0(4) . . ?
C44 C45 C40 117.5(4) . . ?
C46 C45 C40 118.5(3) . . ?
C37 C46 C45 121.8(3) . . ?
C37 C46 C47 116.6(3) . . ?
C45 C46 C47 121.6(3) . . ?
C46 C47 N2 107.0(3) . . ?
C46 C47 C48 110.0(3) . . ?
N2 C47 C48 111.9(3) . . ?
C53 C51 C52 112.7(3) . . ?
C53 C51 P2 114.9(2) . . ?
C52 C51 P2 109.9(2) . . ?
C58 C53 C54 119.1(3) . . ?
C58 C53 C51 121.3(3) . . ?
C54 C53 C51 119.6(3) . . ?
C55 C54 C53 117.5(4) . . ?
C55 C54 C60 119.5(4) . . ?
C53 C54 C60 123.0(4) . . ?
C56 C55 C54 123.3(4) . . ?
C55 C56 C57 119.4(4) . . ?
C56 C57 C58 118.1(4) . . ?
C56 C57 C59 121.6(4) . . ?
C58 C57 C59 120.3(5) . . ?
C53 C58 C57 122.4(4) . . ?
C62 C61 C66 118.8(3) . . ?
C62 C61 P2 125.0(3) . . ?
C66 C61 P2 116.2(3) . . ?
C61 C62 C63 119.8(4) . . ?
C64 C63 C62 120.3(4) . . ?
C63 C64 C65 120.2(3) . . ?
C66 C65 C64 119.9(4) . . ?
C65 C66 C61 120.9(4) . . ?
C68 C67 C72 118.6(3) . . ?
C68 C67 P2 123.8(3) . . ?
C72 C67 P2 117.5(3) . . ?
C67 C68 C69 121.2(4) . . ?
C70 C69 C68 119.8(4) . . ?
C71 C70 C69 119.7(4) . . ?
C70 C71 C72 120.7(4) . . ?
C71 C72 C67 120.0(4) . . ?
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
Pd1 C1 1.994(3) . ?
Pd1 N1 2.152(3) . ?
Pd1 P1 2.2485(8) . ?
Pd1 Cl1 2.4014(8) . ?
P1 C31 1.823(3) . ?
P1 C25 1.828(4) . ?
P1 C15 1.867(3) . ?
N1 C14 1.470(4) . ?
N1 C13 1.481(4) . ?
N1 C11 1.503(4) . ?
C1 C10 1.375(5) . ?
C1 C2 1.411(5) . ?
C2 C3 1.371(5) . ?
C3 C4 1.405(6) . ?
C4 C5 1.417(5) . ?
C4 C9 1.427(5) . ?
C5 C6 1.357(6) . ?
C6 C7 1.377(7) . ?
C7 C8 1.358(5) . ?
C8 C9 1.413(5) . ?
C9 C10 1.437(5) . ?
C10 C11 1.508(5) . ?
C11 C12 1.516(5) . ?
C15 C17 1.511(4) . ?
C15 C16 1.524(4) . ?
C17 C22 1.376(5) . ?
C17 C18 1.409(5) . ?
C18 C19 1.380(5) . ?
C18 C24 1.503(5) . ?
C19 C20 1.352(6) . ?
C20 C21 1.378(6) . ?
C21 C22 1.400(5) . ?
C21 C23 1.507(6) . ?
C25 C26 1.384(5) . ?
C25 C30 1.392(5) . ?
C26 C27 1.380(5) . ?
C27 C28 1.365(6) . ?
C28 C29 1.393(6) . ?
C29 C30 1.371(5) . ?
C31 C32 1.391(5) . ?
C31 C36 1.391(5) . ?
C32 C33 1.393(5) . ?
C33 C34 1.373(6) . ?
C34 C35 1.363(6) . ?
C35 C36 1.392(5) . ?
Pd2 C37 2.011(4) . ?
Pd2 N2 2.129(3) . ?
Pd2 P2 2.2530(9) . ?
Pd2 Cl2 2.4014(10) . ?
P2 C67 1.827(3) . ?
P2 C61 1.840(3) . ?
P2 C51 1.866(3) . ?
N2 C49 1.480(4) . ?
N2 C50 1.480(4) . ?
N2 C47 1.507(4) . ?
C37 C46 1.381(5) . ?
C37 C38 1.424(5) . ?
C38 C39 1.369(5) . ?
C39 C40 1.394(6) . ?
C40 C41 1.407(6) . ?
C40 C45 1.432(5) . ?
C41 C42 1.357(6) . ?
C42 C43 1.393(6) . ?
C43 C44 1.360(6) . ?
C44 C45 1.409(5) . ?
C45 C46 1.424(5) . ?
C46 C47 1.501(5) . ?
C47 C48 1.512(5) . ?
C51 C53 1.508(5) . ?
C51 C52 1.531(4) . ?
C53 C58 1.382(5) . ?
C53 C54 1.400(5) . ?
C54 C55 1.381(6) . ?
C54 C60 1.495(6) . ?
C55 C56 1.370(6) . ?
C56 C57 1.384(7) . ?
C57 C58 1.389(5) . ?
C57 C59 1.502(6) . ?
C61 C62 1.384(5) . ?
C61 C66 1.394(5) . ?
C62 C63 1.391(5) . ?
C63 C64 1.371(6) . ?
C64 C65 1.374(6) . ?
C65 C66 1.369(5) . ?
C67 C68 1.368(5) . ?
C67 C72 1.391(5) . ?
C68 C69 1.384(5) . ?
C69 C70 1.372(6) . ?
C70 C71 1.369(6) . ?
C71 C72 1.380(5) . ?
