#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179156 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311778.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_4311778
loop_
_publ_author_name
'Hon Man Lee'
'Jing Yao Zeng'
'Ching-Han Hu'
'Ming-Tsung Lee'
_publ_contact_author_address
;National Changhua University of Education
Department of Chemistry
Changhua
Taiwan
50058    
;
_publ_contact_author_email       leehm@cc.ncue.edu.tw
_publ_contact_author_fax         886(4)7211190
_publ_contact_author_name        'Hon Man Lee'
_publ_contact_author_phone       886(4)7232105X3523
_publ_section_title
;
 A New Tridentate Pincer Phosphine/N-Heterocyclic Carbene Ligand:
 Palladium Complexes, Their Structures, and Catalytic Activities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6822
_journal_page_last               6829
_journal_paper_doi               10.1021/ic049492x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C62 H60 Cl4 N4 P4 Pd2'
_chemical_formula_weight         1339.62
_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                 114.119(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   50.480(16)
_cell_length_b                   11.333(3)
_cell_length_c                   24.738(7)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      2.2
_cell_volume                     12917(7)
_computing_cell_refinement       'SAINT 6.28a (Bruker, 2001)'
_computing_data_collection       'SMART 5.054 (Bruker, 2001)'
_computing_data_reduction        'SAINT 6.28a'
_computing_molecular_graphics    'SHELXTL 5.1'
_computing_publication_material  'SHELXTL 5.1'
_computing_structure_refinement  'SHELXTL 5.1'
_computing_structure_solution    'SHELXTL 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36587
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.014
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12706
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0648
_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)+(0.1350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                7214
_reflns_number_total             12706
_reflns_threshold_expression     I>2σ
_cod_data_source_file            ic049492xsi20040806_112806_2.cif
_cod_data_source_block           compound_4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4311778
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.320481(12) 0.08135(4) 0.37656(3) 0.04096(19) Uani 1 1 d . . .
Pd2 Pd 0.411089(13) 0.69195(5) 0.72611(3) 0.0461(2) Uani 1 1 d . . .
Cl1 Cl 0.35478(5) 0.02849(17) 0.34014(11) 0.0642(6) Uani 1 1 d . . .
Cl2 Cl 0.45573(5) 0.6710(2) 0.80663(11) 0.0684(6) Uani 1 1 d . . .
Cl3 Cl 0.34962(10) 0.1603(4) 0.56793(17) 0.1341(14) Uani 1 1 d . . .
Cl4A Cl 0.2548(3) 0.5579(5) 0.4396(5) 0.132(4) Uani 0.40 1 d PU A 1
Cl4B Cl 0.3109(5) 0.3966(18) 0.5557(9) 0.128(6) Uiso 0.20 1 d P B 2
Cl4C Cl 0.3152(5) -0.140(2) 0.1325(10) 0.070(6) Uiso 0.10 1 d P C 3
Cl4D Cl 0.2634(5) 0.7189(19) 0.5297(9) 0.058(5) Uiso 0.10 1 d P . 4
Cl4E Cl 0.2338(3) 0.5444(13) 0.4046(6) 0.014(3) Uiso 0.10 1 d P D 5
Cl4F Cl 0.2728(3) 0.5500(16) 0.4615(8) 0.023(4) Uiso 0.10 1 d P E 6
N1 N 0.27750(13) 0.2367(5) 0.3989(3) 0.0410(14) Uani 1 1 d . . .
N2 N 0.28350(13) 0.0728(5) 0.4458(3) 0.0419(14) Uani 1 1 d . . .
N3 N 0.35384(15) 0.7993(6) 0.6548(3) 0.0566(18) Uani 1 1 d . . .
N4 N 0.36111(16) 0.6551(7) 0.6077(3) 0.0611(19) Uani 1 1 d . . .
P1 P 0.31051(4) -0.11607(15) 0.38580(9) 0.0411(5) Uani 1 1 d . . .
P2 P 0.33344(5) 0.27286(16) 0.36890(10) 0.0453(5) Uani 1 1 d . . .
P3 P 0.40755(4) 0.49037(16) 0.70855(9) 0.0435(5) Uani 1 1 d . . .
P4 P 0.41610(5) 0.89553(18) 0.73077(12) 0.0602(6) Uani 1 1 d . . .
C1 C 0.29247(15) 0.1338(6) 0.4091(3) 0.0378(16) Uani 1 1 d . . .
C2 C 0.25922(17) 0.2367(8) 0.4282(4) 0.053(2) Uani 1 1 d . . .
H2A H 0.2466 0.2972 0.4274 0.064 Uiso 1 1 calc R . .
C3 C 0.26262(17) 0.1387(7) 0.4567(3) 0.051(2) Uani 1 1 d . . .
H3A H 0.2530 0.1159 0.4801 0.061 Uiso 1 1 calc R . .
C4 C 0.29438(18) -0.0379(7) 0.4729(3) 0.0499(19) Uani 1 1 d . . .
H4A H 0.2855 -0.0581 0.4998 0.060 Uiso 1 1 calc R . .
H4B H 0.3152 -0.0322 0.4958 0.060 Uiso 1 1 calc R . .
C5 C 0.28803(17) -0.1342(6) 0.4266(3) 0.0467(18) Uani 1 1 d . . .
H5A H 0.2677 -0.1311 0.3994 0.056 Uiso 1 1 calc R . .
H5B H 0.2917 -0.2108 0.4458 0.056 Uiso 1 1 calc R . .
C6 C 0.29339(16) -0.2069(6) 0.3213(3) 0.0435(17) Uani 1 1 d . . .
C7 C 0.27600(18) -0.3019(7) 0.3224(4) 0.057(2) Uani 1 1 d . . .
H7A H 0.2718 -0.3145 0.3553 0.068 Uiso 1 1 calc R . .
C8 C 0.26494(18) -0.3781(8) 0.2736(5) 0.065(2) Uani 1 1 d . . .
H8A H 0.2531 -0.4405 0.2740 0.078 Uiso 1 1 calc R . .
C9 C 0.2713(2) -0.3622(9) 0.2254(4) 0.072(3) Uani 1 1 d . . .
H9A H 0.2643 -0.4145 0.1937 0.086 Uiso 1 1 calc R . .
C10 C 0.2883(2) -0.2671(10) 0.2243(4) 0.072(3) Uani 1 1 d . . .
H10A H 0.2927 -0.2549 0.1916 0.087 Uiso 1 1 calc R . .
C11 C 0.29885(18) -0.1906(7) 0.2715(4) 0.056(2) Uani 1 1 d . . .
H11A H 0.3099 -0.1262 0.2698 0.067 Uiso 1 1 calc R . .
C12 C 0.34389(16) -0.1930(6) 0.4299(3) 0.0433(17) Uani 1 1 d . . .
C13 C 0.34846(18) -0.3087(7) 0.4189(4) 0.059(2) Uani 1 1 d . . .
H13A H 0.3341 -0.3493 0.3882 0.071 Uiso 1 1 calc R . .
C14 C 0.3742(2) -0.3652(9) 0.4531(5) 0.076(3) Uani 1 1 d . . .
H14A H 0.3767 -0.4437 0.4453 0.091 Uiso 1 1 calc R . .
C15 C 0.3954(2) -0.3093(9) 0.4971(4) 0.067(2) Uani 1 1 d . . .
H15A H 0.4128 -0.3475 0.5192 0.080 Uiso 1 1 calc R . .
C16 C 0.3912(2) -0.1962(10) 0.5087(5) 0.084(3) Uani 1 1 d . . .
H16A H 0.4058 -0.1578 0.5401 0.101 Uiso 1 1 calc R . .
C17 C 0.3656(2) -0.1347(9) 0.4750(4) 0.075(3) Uani 1 1 d . . .
H17A H 0.3634 -0.0561 0.4831 0.091 Uiso 1 1 calc R . .
C18 C 0.28123(17) 0.3374(7) 0.3665(4) 0.0499(19) Uani 1 1 d . . .
H18A H 0.2691 0.4017 0.3689 0.060 Uiso 1 1 calc R . .
H18B H 0.2749 0.3162 0.3251 0.060 Uiso 1 1 calc R . .
C19 C 0.31214(18) 0.3784(6) 0.3900(4) 0.054(2) Uani 1 1 d . . .
H19A H 0.3199 0.3849 0.4328 0.065 Uiso 1 1 calc R . .
H19B H 0.3131 0.4556 0.3739 0.065 Uiso 1 1 calc R . .
C20 C 0.32550(17) 0.3191(6) 0.2943(4) 0.0466(18) Uani 1 1 d . . .
C21 C 0.30733(18) 0.2541(8) 0.2471(4) 0.058(2) Uani 1 1 d . . .
H21A H 0.3009 0.1809 0.2538 0.070 Uiso 1 1 calc R . .
C22 C 0.2983(2) 0.2947(10) 0.1898(4) 0.070(3) Uani 1 1 d . . .
H22A H 0.2855 0.2503 0.1584 0.084 Uiso 1 1 calc R . .
C23 C 0.3084(2) 0.4014(10) 0.1794(5) 0.078(3) Uani 1 1 d . . .
H23A H 0.3028 0.4280 0.1408 0.094 Uiso 1 1 calc R . .
C24 C 0.3262(2) 0.4669(9) 0.2245(5) 0.078(3) Uani 1 1 d . . .
H24A H 0.3328 0.5390 0.2169 0.094 Uiso 1 1 calc R . .
C25 C 0.3350(2) 0.4287(7) 0.2826(5) 0.064(2) Uani 1 1 d . . .
H25A H 0.3472 0.4756 0.3137 0.077 Uiso 1 1 calc R . .
C26 C 0.37041(17) 0.3039(6) 0.4149(4) 0.0491(19) Uani 1 1 d . . .
C27 C 0.3790(2) 0.3070(8) 0.4766(5) 0.072(3) Uani 1 1 d . . .
H27A H 0.3653 0.2942 0.4920 0.087 Uiso 1 1 calc R . .
C28 C 0.4077(3) 0.3287(10) 0.5151(5) 0.098(4) Uani 1 1 d . . .
H28A H 0.4133 0.3317 0.5558 0.117 Uiso 1 1 calc R . .
C29 C 0.4284(2) 0.3462(10) 0.4900(6) 0.089(3) Uani 1 1 d . . .
H29A H 0.4476 0.3618 0.5146 0.107 Uiso 1 1 calc R . .
C30 C 0.4203(2) 0.3404(10) 0.4319(6) 0.085(3) Uani 1 1 d . . .
H30A H 0.4343 0.3489 0.4167 0.102 Uiso 1 1 calc R . .
C31 C 0.39166(19) 0.3220(8) 0.3932(4) 0.065(2) Uani 1 1 d . . .
H31A H 0.3866 0.3216 0.3526 0.078 Uiso 1 1 calc R . .
C32 C 0.37273(17) 0.7155(7) 0.6584(3) 0.0469(18) Uani 1 1 d . . .
C33 C 0.3291(2) 0.7872(10) 0.6003(4) 0.077(3) Uani 1 1 d . . .
H33A H 0.3125 0.8339 0.5874 0.093 Uiso 1 1 calc R . .
C34 C 0.3339(2) 0.6982(10) 0.5713(5) 0.078(3) Uani 1 1 d . . .
H34A H 0.3217 0.6701 0.5342 0.093 Uiso 1 1 calc R . .
C35 C 0.3733(2) 0.5467(9) 0.5934(4) 0.068(2) Uani 1 1 d . . .
H35A H 0.3918 0.5643 0.5921 0.082 Uiso 1 1 calc R . .
H35B H 0.3603 0.5174 0.5548 0.082 Uiso 1 1 calc R . .
C36 C 0.37733(18) 0.4537(7) 0.6402(3) 0.055(2) Uani 1 1 d . . .
H36A H 0.3807 0.3777 0.6262 0.066 Uiso 1 1 calc R . .
H36B H 0.3598 0.4479 0.6470 0.066 Uiso 1 1 calc R . .
C37 C 0.40369(17) 0.3927(6) 0.7633(4) 0.0482(19) Uani 1 1 d . . .
C38 C 0.3833(2) 0.3039(7) 0.7469(5) 0.070(3) Uani 1 1 d . . .
H38A H 0.3718 0.2906 0.7071 0.084 Uiso 1 1 calc R . .
C39 C 0.3800(3) 0.2360(8) 0.7887(6) 0.076(3) Uani 1 1 d . . .
H39A H 0.3662 0.1763 0.7767 0.091 Uiso 1 1 calc R . .
C40 C 0.3952(3) 0.2508(9) 0.8440(6) 0.087(3) Uani 1 1 d . . .
H40A H 0.3925 0.2033 0.8721 0.104 Uiso 1 1 calc R . .
C41 C 0.4146(4) 0.3351(14) 0.8597(6) 0.133(6) Uani 1 1 d . . .
H41A H 0.4258 0.3451 0.9000 0.160 Uiso 1 1 calc R . .
C42 C 0.4198(3) 0.4111(9) 0.8208(4) 0.086(3) Uani 1 1 d . . .
H42A H 0.4336 0.4707 0.8341 0.104 Uiso 1 1 calc R . .
C43 C 0.43879(17) 0.4396(7) 0.6950(3) 0.0500(19) Uani 1 1 d . . .
C44 C 0.4451(2) 0.3233(8) 0.6958(4) 0.067(2) Uani 1 1 d . . .
H44A H 0.4337 0.2690 0.7048 0.080 Uiso 1 1 calc R . .
C45 C 0.4677(2) 0.2826(10) 0.6838(5) 0.077(3) Uani 1 1 d . . .
H45A H 0.4716 0.2023 0.6844 0.092 Uiso 1 1 calc R . .
C46 C 0.4840(2) 0.3624(12) 0.6712(5) 0.086(3) Uani 1 1 d . . .
H46A H 0.4998 0.3369 0.6642 0.103 Uiso 1 1 calc R . .
C47 C 0.4776(3) 0.4845(11) 0.6683(5) 0.094(4) Uani 1 1 d . . .
H47A H 0.4885 0.5387 0.6577 0.113 Uiso 1 1 calc R . .
C48 C 0.4557(2) 0.5201(9) 0.6813(4) 0.072(3) Uani 1 1 d . . .
H48A H 0.4517 0.6003 0.6812 0.087 Uiso 1 1 calc R . .
C49 C 0.35700(19) 0.8860(8) 0.6979(4) 0.066(2) Uani 1 1 d . . .
H49A H 0.3611 0.8480 0.7356 0.080 Uiso 1 1 calc R . .
H49B H 0.3389 0.9293 0.6866 0.080 Uiso 1 1 calc R . .
C50 C 0.3812(2) 0.9711(8) 0.7050(6) 0.090(3) Uani 1 1 d . . .
H50A H 0.3820 1.0321 0.7331 0.108 Uiso 1 1 calc R . .
H50B H 0.3772 1.0088 0.6672 0.108 Uiso 1 1 calc R . .
C51 C 0.4340(2) 0.9362(8) 0.6825(5) 0.067(2) Uani 1 1 d . . .
C52 C 0.4230(3) 1.0127(9) 0.6353(5) 0.083(3) Uani 1 1 d . . .
H52A H 0.4056 1.0513 0.6276 0.099 Uiso 1 1 calc R . .
C53 C 0.4371(3) 1.0329(11) 0.6000(6) 0.098(4) Uani 1 1 d . . .
H53A H 0.4296 1.0895 0.5704 0.118 Uiso 1 1 calc R . .
C54 C 0.4604(4) 0.9775(14) 0.6055(6) 0.105(4) Uani 1 1 d . . .
H54A H 0.4690 0.9904 0.5790 0.127 Uiso 1 1 calc R . .
C55 C 0.4721(3) 0.8995(13) 0.6510(7) 0.108(4) Uani 1 1 d . . .
H55A H 0.4891 0.8599 0.6562 0.129 Uiso 1 1 calc R . .
C56 C 0.4591(2) 0.8779(10) 0.6904(6) 0.090(3) Uani 1 1 d . . .
H56A H 0.4673 0.8246 0.7214 0.108 Uiso 1 1 calc R . .
C57 C 0.4355(2) 0.9599(7) 0.8006(4) 0.065(2) Uani 1 1 d . . .
C58 C 0.4572(2) 1.0451(8) 0.8132(5) 0.083(3) Uani 1 1 d . . .
H58A H 0.4625 1.0696 0.7832 0.100 Uiso 1 1 calc R . .
C59 C 0.4710(3) 1.0942(10) 0.8692(7) 0.105(4) Uani 1 1 d . . .
H59A H 0.4853 1.1508 0.8757 0.126 Uiso 1 1 calc R . .
C60 C 0.4644(4) 1.0633(12) 0.9132(7) 0.121(5) Uani 1 1 d . . .
H60A H 0.4736 1.0989 0.9501 0.145 Uiso 1 1 calc R . .
C61 C 0.4427(4) 0.9735(13) 0.9041(7) 0.120(5) Uani 1 1 d . . .
H61A H 0.4384 0.9477 0.9354 0.144 Uiso 1 1 calc R . .
C62 C 0.4278(3) 0.9251(10) 0.8461(6) 0.096(4) Uani 1 1 d . . .
H62A H 0.4129 0.8705 0.8388 0.115 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 P2 91.4(2) . . ?
C1 Pd1 P1 91.7(2) . . ?
P2 Pd1 P1 176.22(7) . . ?
C1 Pd1 Cl1 177.1(2) . . ?
P2 Pd1 Cl1 85.96(7) . . ?
P1 Pd1 Cl1 90.88(7) . . ?
C32 Pd2 P3 90.0(2) . . ?
C32 Pd2 P4 87.6(2) . . ?
P3 Pd2 P4 171.18(8) . . ?
C32 Pd2 Cl2 177.9(3) . . ?
P3 Pd2 Cl2 91.91(8) . . ?
P4 Pd2 Cl2 90.63(9) . . ?
C1 N1 C2 110.0(6) . . ?
C1 N1 C18 126.2(6) . . ?
C2 N1 C18 123.6(6) . . ?
C1 N2 C3 109.7(6) . . ?
C1 N2 C4 126.5(6) . . ?
C3 N2 C4 123.7(6) . . ?
C32 N3 C49 126.5(7) . . ?
C32 N3 C33 108.9(8) . . ?
C49 N3 C33 124.6(8) . . ?
C32 N4 C34 111.6(8) . . ?
C32 N4 C35 125.7(7) . . ?
C34 N4 C35 122.3(9) . . ?
C6 P1 C5 104.3(4) . . ?
C6 P1 C12 104.5(3) . . ?
C5 P1 C12 104.5(3) . . ?
C6 P1 Pd1 120.6(3) . . ?
C5 P1 Pd1 111.9(2) . . ?
C12 P1 Pd1 109.7(2) . . ?
C26 P2 C20 109.5(4) . . ?
C26 P2 C19 105.9(4) . . ?
C20 P2 C19 101.1(4) . . ?
C26 P2 Pd1 113.2(3) . . ?
C20 P2 Pd1 114.1(3) . . ?
C19 P2 Pd1 112.1(3) . . ?
C36 P3 C37 104.6(4) . . ?
C36 P3 C43 102.6(4) . . ?
C37 P3 C43 107.9(4) . . ?
C36 P3 Pd2 111.9(3) . . ?
C37 P3 Pd2 118.9(3) . . ?
C43 P3 Pd2 109.7(3) . . ?
C57 P4 C50 102.7(5) . . ?
C57 P4 C51 108.2(4) . . ?
C50 P4 C51 108.6(5) . . ?
C57 P4 Pd2 117.8(3) . . ?
C50 P4 Pd2 112.3(3) . . ?
C51 P4 Pd2 106.9(3) . . ?
N1 C1 N2 104.4(6) . . ?
N1 C1 Pd1 128.2(5) . . ?
N2 C1 Pd1 127.4(5) . . ?
C3 C2 N1 108.5(7) . . ?
C3 C2 H2A 125.7 . . ?
N1 C2 H2A 125.7 . . ?
C2 C3 N2 107.3(6) . . ?
C2 C3 H3A 126.4 . . ?
N2 C3 H3A 126.4 . . ?
N2 C4 C5 110.9(6) . . ?
N2 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 P1 110.6(5) . . ?
C4 C5 H5A 109.5 . . ?
P1 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C11 C6 C7 118.6(7) . . ?
C11 C6 P1 121.1(6) . . ?
C7 C6 P1 120.1(6) . . ?
C6 C7 C8 119.3(8) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 121.1(9) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C10 119.2(9) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C11 C10 C9 120.1(9) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C6 121.6(8) . . ?
C10 C11 H11A 119.2 . . ?
C6 C11 H11A 119.2 . . ?
C17 C12 C13 118.5(8) . . ?
C17 C12 P1 119.6(6) . . ?
C13 C12 P1 121.9(6) . . ?
C12 C13 C14 120.8(8) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C15 C14 C13 121.3(9) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 118.7(9) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C15 C16 C17 122.1(9) . . ?
C15 C16 H16A 118.9 . . ?
C17 C16 H16A 118.9 . . ?
C12 C17 C16 118.6(9) . . ?
C12 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
N1 C18 C19 112.2(7) . . ?
N1 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N1 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 P2 109.1(5) . . ?
C18 C19 H19A 109.9 . . ?
P2 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
P2 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 C25 117.8(8) . . ?
C21 C20 P2 120.6(6) . . ?
C25 C20 P2 121.2(7) . . ?
C20 C21 C22 121.5(9) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C23 C22 C21 119.6(10) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C24 C23 C22 120.4(10) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 120.9(10) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C24 C25 C20 119.8(9) . . ?
C24 C25 H25A 120.1 . . ?
C20 C25 H25A 120.1 . . ?
C31 C26 C27 117.9(8) . . ?
C31 C26 P2 123.6(7) . . ?
C27 C26 P2 118.5(6) . . ?
C28 C27 C26 121.3(10) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C27 C28 C29 117.9(10) . . ?
C27 C28 H28A 121.0 . . ?
C29 C28 H28A 121.0 . . ?
C30 C29 C28 120.6(10) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 121.8(10) . . ?
C29 C30 H30A 119.1 . . ?
C31 C30 H30A 119.1 . . ?
C30 C31 C26 120.4(9) . . ?
C30 C31 H31A 119.8 . . ?
C26 C31 H31A 119.8 . . ?
N3 C32 N4 106.1(7) . . ?
N3 C32 Pd2 125.3(6) . . ?
N4 C32 Pd2 128.6(6) . . ?
C34 C33 N3 107.7(9) . . ?
C34 C33 H33A 126.2 . . ?
N3 C33 H33A 126.2 . . ?
C33 C34 N4 105.7(10) . . ?
C33 C34 H34A 127.2 . . ?
N4 C34 H34A 127.2 . . ?
N4 C35 C36 109.5(7) . . ?
N4 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
N4 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 P3 110.7(6) . . ?
C35 C36 H36A 109.5 . . ?
P3 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
P3 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C42 C37 C38 119.0(8) . . ?
C42 C37 P3 119.6(7) . . ?
C38 C37 P3 121.3(7) . . ?
C39 C38 C37 120.1(10) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C40 C39 C38 122.5(11) . . ?
C40 C39 H39A 118.8 . . ?
C38 C39 H39A 118.8 . . ?
C39 C40 C41 117.6(11) . . ?
C39 C40 H40A 121.2 . . ?
C41 C40 H40A 121.2 . . ?
C40 C41 C42 125.2(13) . . ?
C40 C41 H41A 117.4 . . ?
C42 C41 H41A 117.4 . . ?
C37 C42 C41 115.7(11) . . ?
C37 C42 H42A 122.1 . . ?
C41 C42 H42A 122.1 . . ?
C44 C43 C48 118.7(8) . . ?
C44 C43 P3 121.2(7) . . ?
C48 C43 P3 120.0(6) . . ?
C43 C44 C45 122.5(10) . . ?
C43 C44 H44A 118.7 . . ?
C45 C44 H44A 118.7 . . ?
C46 C45 C44 117.8(10) . . ?
C46 C45 H45A 121.1 . . ?
C44 C45 H45A 121.1 . . ?
C45 C46 C47 121.5(9) . . ?
C45 C46 H46A 119.2 . . ?
C47 C46 H46A 119.2 . . ?
C48 C47 C46 118.4(10) . . ?
C48 C47 H47A 120.8 . . ?
C46 C47 H47A 120.8 . . ?
C47 C48 C43 121.0(10) . . ?
C47 C48 H48A 119.5 . . ?
C43 C48 H48A 119.5 . . ?
N3 C49 C50 111.7(8) . . ?
N3 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
N3 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 P4 111.1(6) . . ?
C49 C50 H50A 109.4 . . ?
P4 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
P4 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C56 C51 C52 117.1(10) . . ?
C56 C51 P4 117.4(8) . . ?
C52 C51 P4 125.3(8) . . ?
C53 C52 C51 121.2(12) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C54 C53 C52 123.2(13) . . ?
C54 C53 H53A 118.4 . . ?
C52 C53 H53A 118.4 . . ?
C53 C54 C55 118.1(13) . . ?
C53 C54 H54A 121.0 . . ?
C55 C54 H54A 121.0 . . ?
C54 C55 C56 121.3(14) . . ?
C54 C55 H55A 119.4 . . ?
C56 C55 H55A 119.4 . . ?
C51 C56 C55 119.0(12) . . ?
C51 C56 H56A 120.5 . . ?
C55 C56 H56A 120.5 . . ?
C62 C57 C58 118.0(10) . . ?
C62 C57 P4 116.8(8) . . ?
C58 C57 P4 125.2(8) . . ?
C59 C58 C57 121.8(10) . . ?
C59 C58 H58A 119.1 . . ?
C57 C58 H58A 119.1 . . ?
C60 C59 C58 122.0(12) . . ?
C60 C59 H59A 119.0 . . ?
C58 C59 H59A 119.0 . . ?
C59 C60 C61 119.5(13) . . ?
C59 C60 H60A 120.2 . . ?
C61 C60 H60A 120.2 . . ?
C62 C61 C60 118.8(12) . . ?
C62 C61 H61A 120.6 . . ?
C60 C61 H61A 120.6 . . ?
C57 C62 C61 119.8(11) . . ?
C57 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
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 1.983(7) . ?
Pd1 P2 2.297(2) . ?
Pd1 P1 2.3248(19) . ?
Pd1 Cl1 2.333(2) . ?
Pd2 C32 1.994(8) . ?
Pd2 P3 2.319(2) . ?
Pd2 P4 2.319(2) . ?
Pd2 Cl2 2.331(2) . ?
Cl4D Cl4D 1.69(4) 7_566 ?
N1 C1 1.356(9) . ?
N1 C2 1.386(9) . ?
N1 C18 1.451(9) . ?
N2 C1 1.358(8) . ?
N2 C3 1.404(9) . ?
N2 C4 1.423(9) . ?
N3 C32 1.323(10) . ?
N3 C49 1.411(11) . ?
N3 C33 1.422(12) . ?
N4 C32 1.334(10) . ?
N4 C34 1.386(11) . ?
N4 C35 1.481(11) . ?
P1 C6 1.797(7) . ?
P1 C5 1.812(7) . ?
P1 C12 1.813(8) . ?
P2 C26 1.779(8) . ?
P2 C20 1.798(8) . ?
P2 C19 1.822(8) . ?
P3 C36 1.804(8) . ?
P3 C37 1.820(8) . ?
P3 C43 1.834(8) . ?
P4 C57 1.759(10) . ?
P4 C50 1.825(10) . ?
P4 C51 1.829(10) . ?
C2 C3 1.288(11) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.519(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.379(11) . ?
C6 C7 1.397(10) . ?
C7 C8 1.401(12) . ?
C7 H7A 0.9300 . ?
C8 C9 1.370(13) . ?
C8 H8A 0.9300 . ?
C9 C10 1.385(14) . ?
C9 H9A 0.9300 . ?
C10 C11 1.374(12) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C17 1.373(11) . ?
C12 C13 1.377(10) . ?
C13 C14 1.383(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.335(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.349(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.405(13) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.499(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.369(11) . ?
C20 C25 1.404(10) . ?
C21 C22 1.377(12) . ?
C21 H21A 0.9300 . ?
C22 C23 1.377(14) . ?
C22 H22A 0.9300 . ?
C23 C24 1.334(14) . ?
C23 H23A 0.9300 . ?
C24 C25 1.389(13) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C31 1.396(11) . ?
C26 C27 1.407(12) . ?
C27 C28 1.392(14) . ?
C27 H27A 0.9300 . ?
C28 C29 1.428(16) . ?
C28 H28A 0.9300 . ?
C29 C30 1.325(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.386(13) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C33 C34 1.317(14) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.516(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C42 1.336(12) . ?
C37 C38 1.376(12) . ?
C38 C39 1.352(12) . ?
C38 H38A 0.9300 . ?
C39 C40 1.277(14) . ?
C39 H39A 0.9300 . ?
C40 C41 1.308(17) . ?
C40 H40A 0.9300 . ?
C41 C42 1.395(15) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.355(11) . ?
C43 C48 1.382(11) . ?
C44 C45 1.369(12) . ?
C44 H44A 0.9300 . ?
C45 C46 1.341(15) . ?
C45 H45A 0.9300 . ?
C46 C47 1.416(16) . ?
C46 H46A 0.9300 . ?
C47 C48 1.336(13) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.508(13) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C56 1.368(14) . ?
C51 C52 1.375(14) . ?
C52 C53 1.351(15) . ?
C52 H52A 0.9300 . ?
C53 C54 1.292(17) . ?
C53 H53A 0.9300 . ?
C54 C55 1.362(18) . ?
C54 H54A 0.9300 . ?
C55 C56 1.402(15) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C62 1.389(14) . ?
C57 C58 1.396(13) . ?
C58 C59 1.389(16) . ?
C58 H58A 0.9300 . ?
C59 C60 1.307(17) . ?
C59 H59A 0.9300 . ?
C60 C61 1.444(19) . ?
C60 H60A 0.9300 . ?
C61 C62 1.429(18) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
