#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303898.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_4303898
loop_
_publ_author_name
'Jing Zhang'
'Roberto Pattacini'
'Pierre Braunstein'
_publ_contact_author_address
;Laboratoire de Chimie de Coordination
CNRS-Université de Strasbourg
Institut Le Bel - 4 rue Blaise Pascal
67070 Strasbourg Cedex - France
;
_publ_contact_author_email       braunst@chimie.u-strasbg.fr
_publ_contact_author_fax         +33(0)368851322
_publ_contact_author_name        'Dr. Pierre Braunstein'
_publ_contact_author_phone       +33(0)368851308
_publ_section_title
;
Tridentate Assembling Ligands Based on Oxazoline and Phosphorus Donors in
Dinuclear Pd(I)-Pd(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11954
_journal_page_last               11962
_journal_paper_doi               10.1021/ic9018579
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C22 H33 Cl N2 O4 P Pd, 0.5(C2 H3 N), B F4'
_chemical_formula_sum            'C23 H34.5 B Cl F4 N2.5 O4 P Pd'
_chemical_formula_weight         669.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.809(4)
_cell_angle_beta                 109.390(4)
_cell_angle_gamma                97.814(6)
_cell_formula_units_Z            4
_cell_length_a                   11.580(1)
_cell_length_b                   16.228(2)
_cell_length_c                   16.892(2)
_cell_measurement_reflns_used    19500
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2910.3(6)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'ATOMS V6 (Dowty, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34106
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         12691
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0313
_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)+(0.0463P)²+1.6005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                10988
_reflns_number_total             12691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018579_si_002.cif
_cod_data_source_block           compound3
_cod_database_code               4303898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.449363(16) 0.439456(11) 0.752721(12) 0.01660(6) Uani 1 1 d . . .
Pd2 Pd 0.080901(16) 0.038174(11) 0.840003(12) 0.01837(6) Uani 1 1 d . . .
P1 P 0.50651(6) 0.48739(4) 0.65367(4) 0.01876(13) Uani 1 1 d . . .
P2 P 0.28328(6) 0.05812(4) 0.90438(4) 0.01943(14) Uani 1 1 d . . .
N1 N 0.28289(18) 0.46874(13) 0.68525(14) 0.0191(4) Uani 1 1 d . . .
N2 N 0.62874(18) 0.42706(13) 0.81803(14) 0.0196(4) Uani 1 1 d . . .
N3 N 0.1022(2) -0.07958(13) 0.79371(14) 0.0234(5) Uani 1 1 d . . .
N4 N 0.08569(19) 0.16380(13) 0.88151(15) 0.0221(5) Uani 1 1 d . . .
Cl1 Cl 0.35859(6) 0.35734(5) 0.83073(5) 0.03155(16) Uani 1 1 d . . .
Cl2 Cl -0.13927(6) -0.00414(4) 0.79225(5) 0.03248(16) Uani 1 1 d . . .
O1 O 0.40862(16) 0.43977(12) 0.56262(12) 0.0240(4) Uani 1 1 d . . .
O2 O 0.13269(16) 0.48130(12) 0.56717(12) 0.0266(4) Uani 1 1 d . . .
O3 O 0.63762(16) 0.46906(12) 0.65473(12) 0.0235(4) Uani 1 1 d . . .
O4 O 0.82868(16) 0.42148(13) 0.84166(13) 0.0293(4) Uani 1 1 d . . .
O5 O 0.31735(16) -0.01640(11) 0.95470(12) 0.0252(4) Uani 1 1 d . . .
O6 O 0.1943(2) -0.19153(13) 0.79898(14) 0.0407(5) Uani 1 1 d . . .
O7 O 0.34162(16) 0.14233(11) 0.97450(12) 0.0245(4) Uani 1 1 d . . .
O8 O 0.16760(19) 0.29629(12) 0.95380(14) 0.0337(5) Uani 1 1 d . . .
C1 C 0.2797(2) 0.39544(17) 0.54582(17) 0.0239(5) Uani 1 1 d . . .
C2 C 0.2310(2) 0.44936(16) 0.60381(17) 0.0211(5) Uani 1 1 d . . .
C3 C 0.1086(3) 0.5324(2) 0.6357(2) 0.0346(7) Uani 1 1 d . . .
H3A H 0.0256 0.5095 0.6369 0.042 Uiso 1 1 calc R . .
H3B H 0.1111 0.5918 0.6275 0.042 Uiso 1 1 calc R . .
C4 C 0.2133(2) 0.52764(17) 0.71982(18) 0.0241(6) Uani 1 1 d . . .
C5 C 0.6983(2) 0.40261(17) 0.69284(18) 0.0248(6) Uani 1 1 d . . .
C6 C 0.7142(2) 0.41860(16) 0.78671(17) 0.0218(5) Uani 1 1 d . . .
C7 C 0.8254(3) 0.4531(2) 0.92614(19) 0.0321(6) Uani 1 1 d . . .
H7A H 0.8588 0.5148 0.9442 0.039 Uiso 1 1 calc R . .
H7B H 0.8744 0.4237 0.9695 0.039 Uiso 1 1 calc R . .
C8 C 0.6868(2) 0.43325(17) 0.91388(17) 0.0238(5) Uani 1 1 d . . .
C9 C 0.2099(3) 0.3938(2) 0.45182(18) 0.0343(7) Uani 1 1 d . . .
H9A H 0.2162 0.4518 0.4412 0.052 Uiso 1 1 calc R . .
H9B H 0.1219 0.3680 0.4366 0.052 Uiso 1 1 calc R . .
H9C H 0.2465 0.3605 0.4169 0.052 Uiso 1 1 calc R . .
C10 C 0.2797(3) 0.30662(17) 0.5646(2) 0.0294(6) Uani 1 1 d . . .
H10A H 0.3195 0.2755 0.5305 0.044 Uiso 1 1 calc R . .
H10B H 0.1936 0.2770 0.5499 0.044 Uiso 1 1 calc R . .
H10C H 0.3260 0.3100 0.6256 0.044 Uiso 1 1 calc R . .
C11 C 0.2988(3) 0.6127(2) 0.7645(3) 0.0484(9) Uani 1 1 d . . .
H11A H 0.3697 0.6046 0.8122 0.073 Uiso 1 1 calc R . .
H11B H 0.2525 0.6506 0.7863 0.073 Uiso 1 1 calc R . .
H11C H 0.3293 0.6377 0.7238 0.073 Uiso 1 1 calc R . .
C12 C 0.1590(3) 0.48828(19) 0.77899(19) 0.0305(6) Uani 1 1 d . . .
H12A H 0.1083 0.4321 0.7494 0.046 Uiso 1 1 calc R . .
H12B H 0.1067 0.5245 0.7959 0.046 Uiso 1 1 calc R . .
H12C H 0.2269 0.4827 0.8300 0.046 Uiso 1 1 calc R . .
C13 C 0.8228(3) 0.4169(2) 0.6804(2) 0.0329(7) Uani 1 1 d . . .
H13A H 0.8087 0.4072 0.6191 0.049 Uiso 1 1 calc R . .
H13B H 0.8731 0.3774 0.7071 0.049 Uiso 1 1 calc R . .
H13C H 0.8670 0.4752 0.7069 0.049 Uiso 1 1 calc R . .
C14 C 0.6208(3) 0.31511(18) 0.6489(2) 0.0311(6) Uani 1 1 d . . .
H14A H 0.5419 0.3089 0.6592 0.047 Uiso 1 1 calc R . .
H14B H 0.6668 0.2720 0.6718 0.047 Uiso 1 1 calc R . .
H14C H 0.6035 0.3078 0.5873 0.047 Uiso 1 1 calc R . .
C15 C 0.6553(3) 0.34727(19) 0.9365(2) 0.0354(7) Uani 1 1 d . . .
H15A H 0.6987 0.3502 0.9977 0.053 Uiso 1 1 calc R . .
H15B H 0.6819 0.3042 0.9035 0.053 Uiso 1 1 calc R . .
H15C H 0.5650 0.3321 0.9227 0.053 Uiso 1 1 calc R . .
C16 C 0.6467(3) 0.5032(2) 0.9610(2) 0.0378(7) Uani 1 1 d . . .
H16A H 0.6679 0.5566 0.9435 0.057 Uiso 1 1 calc R . .
H16B H 0.6899 0.5091 1.0227 0.057 Uiso 1 1 calc R . .
H16C H 0.5564 0.4892 0.9474 0.057 Uiso 1 1 calc R . .
C17 C 0.5233(2) 0.59751(16) 0.64806(17) 0.0219(5) Uani 1 1 d . . .
C18 C 0.4284(3) 0.62883(18) 0.59262(19) 0.0303(6) Uani 1 1 d . . .
H18 H 0.3549 0.5911 0.5544 0.036 Uiso 1 1 calc R . .
C19 C 0.4416(3) 0.7150(2) 0.5933(2) 0.0402(7) Uani 1 1 d . . .
H19 H 0.3762 0.7367 0.5565 0.048 Uiso 1 1 calc R . .
C20 C 0.5501(3) 0.7696(2) 0.6477(2) 0.0432(8) Uani 1 1 d . . .
H20 H 0.5597 0.8285 0.6471 0.052 Uiso 1 1 calc R . .
C21 C 0.6447(3) 0.73873(19) 0.7029(2) 0.0371(7) Uani 1 1 d . . .
H21 H 0.7188 0.7766 0.7402 0.044 Uiso 1 1 calc R . .
C22 C 0.6316(3) 0.65309(18) 0.70387(18) 0.0294(6) Uani 1 1 d . . .
H22 H 0.6959 0.6320 0.7423 0.035 Uiso 1 1 calc R . .
C23 C 0.2353(3) -0.10054(16) 0.93569(18) 0.0274(6) Uani 1 1 d . . .
C24 C 0.1717(2) -0.12333(16) 0.83934(18) 0.0259(6) Uani 1 1 d . . .
C25 C 0.1262(5) -0.1968(3) 0.7079(2) 0.0719(14) Uani 1 1 d . . .
H25A H 0.0617 -0.2494 0.6844 0.086 Uiso 1 1 calc R . .
H25B H 0.1840 -0.1972 0.6759 0.086 Uiso 1 1 calc R . .
C26 C 0.0657(3) -0.11914(18) 0.70024(18) 0.0293(6) Uani 1 1 d . . .
C27 C 0.2703(2) 0.18875(16) 1.01709(18) 0.0251(6) Uani 1 1 d . . .
C28 C 0.1688(2) 0.21396(16) 0.94655(18) 0.0244(6) Uani 1 1 d . . .
C29 C 0.0800(3) 0.30582(19) 0.8717(2) 0.0383(8) Uani 1 1 d . . .
H29A H 0.1253 0.3267 0.8357 0.046 Uiso 1 1 calc R . .
H29B H 0.0264 0.3461 0.8805 0.046 Uiso 1 1 calc R . .
C30 C 0.0023(3) 0.21720(18) 0.83029(19) 0.0283(6) Uani 1 1 d . . .
C31 C 0.1408(3) -0.09608(19) 0.97938(19) 0.0341(7) Uani 1 1 d . . .
H31A H 0.1843 -0.0742 1.0408 0.051 Uiso 1 1 calc R . .
H31B H 0.0915 -0.1529 0.9705 0.051 Uiso 1 1 calc R . .
H31C H 0.0852 -0.0582 0.9551 0.051 Uiso 1 1 calc R . .
C32 C 0.3222(3) -0.16055(19) 0.9692(2) 0.0436(8) Uani 1 1 d . . .
H32A H 0.3855 -0.1587 0.9424 0.065 Uiso 1 1 calc R . .
H32B H 0.2738 -0.2184 0.9552 0.065 Uiso 1 1 calc R . .
H32C H 0.3631 -0.1432 1.0313 0.065 Uiso 1 1 calc R . .
C33 C 0.1207(5) -0.0587(3) 0.6569(3) 0.0796(16) Uani 1 1 d . . .
H33A H 0.1015 -0.0854 0.5972 0.119 Uiso 1 1 calc R . .
H33B H 0.2114 -0.0437 0.6864 0.119 Uiso 1 1 calc R . .
H33C H 0.0851 -0.0073 0.6587 0.119 Uiso 1 1 calc R . .
C34 C -0.0725(3) -0.1458(3) 0.6575(3) 0.0711(14) Uani 1 1 d . . .
H34A H -0.1108 -0.0955 0.6542 0.107 Uiso 1 1 calc R . .
H34B H -0.1053 -0.1814 0.6907 0.107 Uiso 1 1 calc R . .
H34C H -0.0923 -0.1781 0.5997 0.107 Uiso 1 1 calc R . .
C35 C 0.2149(3) 0.13434(19) 1.06678(19) 0.0317(6) Uani 1 1 d . . .
H35A H 0.1565 0.0845 1.0273 0.048 Uiso 1 1 calc R . .
H35B H 0.1705 0.1674 1.0957 0.048 Uiso 1 1 calc R . .
H35C H 0.2819 0.1159 1.1094 0.048 Uiso 1 1 calc R . .
C36 C 0.3664(3) 0.26557(19) 1.0749(2) 0.0383(7) Uani 1 1 d . . .
H36A H 0.4294 0.2470 1.1202 0.057 Uiso 1 1 calc R . .
H36B H 0.3249 0.3043 1.1006 0.057 Uiso 1 1 calc R . .
H36C H 0.4067 0.2949 1.0411 0.057 Uiso 1 1 calc R . .
C37 C -0.1206(3) 0.2079(2) 0.8469(2) 0.0393(8) Uani 1 1 d . . .
H37A H -0.1743 0.2424 0.8139 0.059 Uiso 1 1 calc R . .
H37B H -0.1033 0.2271 0.9080 0.059 Uiso 1 1 calc R . .
H37C H -0.1629 0.1483 0.8295 0.059 Uiso 1 1 calc R . .
C38 C -0.0172(4) 0.1936(3) 0.7371(2) 0.0550(10) Uani 1 1 d . . .
H38A H 0.0639 0.1996 0.7299 0.083 Uiso 1 1 calc R . .
H38B H -0.0664 0.2311 0.7054 0.083 Uiso 1 1 calc R . .
H38C H -0.0618 0.1347 0.7150 0.083 Uiso 1 1 calc R . .
C39 C 0.3840(2) 0.06461(16) 0.84366(18) 0.0247(6) Uani 1 1 d . . .
C40 C 0.4554(3) 0.0035(2) 0.8369(2) 0.0356(7) Uani 1 1 d . . .
H40 H 0.4534 -0.0426 0.8659 0.043 Uiso 1 1 calc R . .
C41 C 0.5294(3) 0.0106(3) 0.7875(2) 0.0513(9) Uani 1 1 d . . .
H41 H 0.5787 -0.0308 0.7828 0.062 Uiso 1 1 calc R . .
C42 C 0.5320(3) 0.0763(3) 0.7454(3) 0.0583(11) Uani 1 1 d . . .
H42 H 0.5826 0.0802 0.7113 0.070 Uiso 1 1 calc R . .
C43 C 0.4621(4) 0.1369(3) 0.7519(3) 0.0617(11) Uani 1 1 d . . .
H43 H 0.4650 0.1828 0.7227 0.074 Uiso 1 1 calc R . .
C44 C 0.3868(3) 0.1313(2) 0.8014(2) 0.0414(8) Uani 1 1 d . . .
H44 H 0.3380 0.1731 0.8058 0.050 Uiso 1 1 calc R . .
F8A F 0.0327(6) 0.7973(4) 0.4888(6) 0.094(3) Uani 0.50 1 d PU A 2
F6A F 0.1814(15) 0.7567(11) 0.4465(11) 0.041(2) Uani 0.50 1 d PU A 2
F5A F 0.1409(6) 0.6526(4) 0.5067(4) 0.0615(17) Uani 0.50 1 d PU A 1
F7A F -0.009(3) 0.684(2) 0.397(2) 0.039(4) Uani 0.50 1 d PU A 1
C1S C 0.2780(10) 0.9637(6) 0.4615(8) 0.133(2) Uiso 0.70 1 d PD B -2
H1S1 H 0.3294 0.9214 0.4566 0.200 Uiso 0.70 1 calc PR B -2
H1S2 H 0.2163 0.9627 0.4050 0.200 Uiso 0.70 1 calc PR B -2
H1S3 H 0.2348 0.9505 0.5006 0.200 Uiso 0.70 1 calc PR B -2
C2S C 0.3587(10) 1.0492(6) 0.4952(8) 0.133(2) Uiso 0.70 1 d PD B -2
N1S N 0.4321(8) 1.1109(6) 0.5254(6) 0.133(2) Uiso 0.70 1 d PD B -2
C3S C 0.392(2) 0.9515(15) 0.4877(18) 0.133(2) Uiso 0.30 1 d PD C -1
H3S1 H 0.3926 0.9227 0.4329 0.200 Uiso 0.30 1 calc PR C -1
H3S2 H 0.3084 0.9616 0.4809 0.200 Uiso 0.30 1 calc PR C -1
H3S3 H 0.4172 0.9159 0.5306 0.200 Uiso 0.30 1 calc PR C -1
N2S N 0.556(2) 1.0996(13) 0.5355(16) 0.133(2) Uiso 0.30 1 d PD C -1
C4S C 0.484(2) 1.0355(14) 0.5168(19) 0.133(2) Uiso 0.30 1 d PD C -1
B1 B 0.9649(3) 0.6659(2) 0.8485(3) 0.0413(9) Uani 1 1 d . . .
B2 B 0.0817(3) 0.7212(3) 0.4692(2) 0.0411(9) Uani 1 1 d . . .
F1 F 1.0713(2) 0.66460(19) 0.9116(2) 0.0998(11) Uani 1 1 d . . .
F2 F 0.9759(3) 0.63419(18) 0.7700(2) 0.0923(9) Uani 1 1 d . . .
F3 F 0.8636(2) 0.61387(19) 0.8511(2) 0.0976(11) Uani 1 1 d . . .
F4 F 0.9430(2) 0.74557(13) 0.84381(17) 0.0692(7) Uani 1 1 d . . .
F5 F 0.1153(9) 0.6881(6) 0.5350(5) 0.105(3) Uani 0.50 1 d PU A 2
F6 F -0.009(3) 0.669(2) 0.393(2) 0.032(3) Uani 0.50 1 d PU A 2
F7 F 0.1741(17) 0.7732(12) 0.4622(11) 0.067(4) Uani 0.50 1 d PU A 1
F8 F 0.0307(6) 0.7490(6) 0.5248(4) 0.090(2) Uani 0.50 1 d PU A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 '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'
N N 0.0061 0.0033 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N1 Pd1 N2 171.43(8) . . ?
N1 Pd1 P1 82.68(6) . . ?
N2 Pd1 P1 91.02(6) . . ?
N1 Pd1 Cl1 92.79(6) . . ?
N2 Pd1 Cl1 94.73(6) . . ?
P1 Pd1 Cl1 165.14(3) . . ?
N3 Pd2 N4 170.17(8) . . ?
N3 Pd2 P2 83.01(6) . . ?
N4 Pd2 P2 89.96(6) . . ?
N3 Pd2 Cl2 92.42(6) . . ?
N4 Pd2 Cl2 95.87(6) . . ?
P2 Pd2 Cl2 167.04(3) . . ?
O3 P1 O1 105.77(10) . . ?
O3 P1 C17 101.42(11) . . ?
O1 P1 C17 104.92(11) . . ?
O3 P1 Pd1 113.49(7) . . ?
O1 P1 Pd1 108.54(7) . . ?
C17 P1 Pd1 121.40(9) . . ?
O7 P2 O5 104.99(10) . . ?
O7 P2 C39 101.48(11) . . ?
O5 P2 C39 104.81(12) . . ?
O7 P2 Pd2 114.38(7) . . ?
O5 P2 Pd2 109.54(7) . . ?
C39 P2 Pd2 120.21(10) . . ?
C2 N1 C4 108.9(2) . . ?
C2 N1 Pd1 124.12(17) . . ?
C4 N1 Pd1 126.28(17) . . ?
C6 N2 C8 107.4(2) . . ?
C6 N2 Pd1 126.69(18) . . ?
C8 N2 Pd1 125.71(15) . . ?
C24 N3 C26 108.9(2) . . ?
C24 N3 Pd2 123.84(19) . . ?
C26 N3 Pd2 125.82(17) . . ?
C28 N4 C30 107.5(2) . . ?
C28 N4 Pd2 127.12(18) . . ?
C30 N4 Pd2 124.51(18) . . ?
C1 O1 P1 125.46(16) . . ?
C2 O2 C3 106.6(2) . . ?
C5 O3 P1 125.46(15) . . ?
C6 O4 C7 105.3(2) . . ?
C23 O5 P2 124.55(16) . . ?
C24 O6 C25 106.1(2) . . ?
C27 O7 P2 124.26(16) . . ?
C28 O8 C29 105.5(2) . . ?
O1 C1 C10 110.5(2) . . ?
O1 C1 C9 104.8(2) . . ?
C10 C1 C9 111.6(2) . . ?
O1 C1 C2 105.95(19) . . ?
C10 C1 C2 111.5(2) . . ?
C9 C1 C2 112.1(2) . . ?
N1 C2 O2 118.2(2) . . ?
N1 C2 C1 124.2(2) . . ?
O2 C2 C1 117.5(2) . . ?
O2 C3 C4 106.0(2) . . ?
O2 C3 H3A 110.5 . . ?
C4 C3 H3A 110.5 . . ?
O2 C3 H3B 110.5 . . ?
C4 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
N1 C4 C12 110.6(2) . . ?
N1 C4 C11 110.1(2) . . ?
C12 C4 C11 111.5(3) . . ?
N1 C4 C3 100.3(2) . . ?
C12 C4 C3 110.9(2) . . ?
C11 C4 C3 113.0(3) . . ?
O3 C5 C6 107.6(2) . . ?
O3 C5 C14 111.2(2) . . ?
C6 C5 C14 110.2(2) . . ?
O3 C5 C13 103.1(2) . . ?
C6 C5 C13 111.8(2) . . ?
C14 C5 C13 112.6(2) . . ?
N2 C6 O4 117.2(2) . . ?
N2 C6 C5 126.8(2) . . ?
O4 C6 C5 115.9(2) . . ?
O4 C7 C8 104.1(2) . . ?
O4 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
O4 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 109.0 . . ?
C16 C8 N2 110.6(2) . . ?
C16 C8 C15 112.9(3) . . ?
N2 C8 C15 109.7(2) . . ?
C16 C8 C7 112.9(2) . . ?
N2 C8 C7 100.2(2) . . ?
C15 C8 C7 109.8(2) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.9(3) . . ?
C18 C17 P1 121.3(2) . . ?
C22 C17 P1 118.7(2) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
O5 C23 C31 110.0(2) . . ?
O5 C23 C24 106.4(2) . . ?
C31 C23 C24 111.1(2) . . ?
O5 C23 C32 105.5(2) . . ?
C31 C23 C32 111.9(3) . . ?
C24 C23 C32 111.7(2) . . ?
N3 C24 O6 117.5(3) . . ?
N3 C24 C23 124.9(2) . . ?
O6 C24 C23 117.5(2) . . ?
O6 C25 C26 106.7(3) . . ?
O6 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O6 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C34 C26 C33 112.3(4) . . ?
C34 C26 N3 111.6(2) . . ?
C33 C26 N3 109.3(2) . . ?
C34 C26 C25 110.1(3) . . ?
C33 C26 C25 112.5(4) . . ?
N3 C26 C25 100.6(2) . . ?
O7 C27 C35 111.4(2) . . ?
O7 C27 C28 106.2(2) . . ?
C35 C27 C28 111.1(2) . . ?
O7 C27 C36 103.6(2) . . ?
C35 C27 C36 112.4(3) . . ?
C28 C27 C36 111.7(2) . . ?
N4 C28 O8 117.6(3) . . ?
N4 C28 C27 126.3(2) . . ?
O8 C28 C27 116.0(2) . . ?
O8 C29 C30 104.9(2) . . ?
O8 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
O8 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
C38 C30 N4 110.4(2) . . ?
C38 C30 C29 113.1(3) . . ?
N4 C30 C29 100.5(2) . . ?
C38 C30 C37 112.6(3) . . ?
N4 C30 C37 109.6(2) . . ?
C29 C30 C37 110.0(2) . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C36 H36A 109.5 . . ?
C27 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C27 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 120.2(3) . . ?
C44 C39 P2 118.0(2) . . ?
C40 C39 P2 121.7(2) . . ?
C41 C40 C39 119.3(3) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 119.3(3) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 172.3(14) . . ?
N2S C4S C3S 177(3) . . ?
F1 B1 F4 112.8(3) . . ?
F1 B1 F3 113.2(4) . . ?
F4 B1 F3 111.0(3) . . ?
F1 B1 F2 108.3(3) . . ?
F4 B1 F2 105.6(3) . . ?
F3 B1 F2 105.4(3) . . ?
F5 B2 F7A 124.1(16) . . ?
F5 B2 F7 113.0(10) . . ?
F7A B2 F7 116.0(17) . . ?
F5 B2 F8 69.0(6) . . ?
F7A B2 F8 108.0(14) . . ?
F7 B2 F8 117.9(8) . . ?
F5 B2 F6A 113.9(10) . . ?
F7A B2 F6A 106.3(16) . . ?
F8 B2 F6A 133.7(7) . . ?
F5 B2 F6 117.1(15) . . ?
F7 B2 F6 118.7(14) . . ?
F8 B2 F6 111.6(12) . . ?
F6A B2 F6 107.0(13) . . ?
F5 B2 F8A 109.4(6) . . ?
F7A B2 F8A 99.1(15) . . ?
F7 B2 F8A 86.3(8) . . ?
F6A B2 F8A 100.6(8) . . ?
F6 B2 F8A 107.3(13) . . ?
F7A B2 F5A 106.5(15) . . ?
F7 B2 F5A 104.4(9) . . ?
F8 B2 F5A 102.5(6) . . ?
F6A B2 F5A 96.4(8) . . ?
F6 B2 F5A 97.8(14) . . ?
F8A B2 F5A 143.8(5) . . ?
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 N1 2.044(2) . ?
Pd1 N2 2.055(2) . ?
Pd1 P1 2.1889(7) . ?
Pd1 Cl1 2.3734(7) . ?
Pd2 N3 2.043(2) . ?
Pd2 N4 2.051(2) . ?
Pd2 P2 2.1876(7) . ?
Pd2 Cl2 2.3729(7) . ?
P1 O3 1.5812(17) . ?
P1 O1 1.5903(19) . ?
P1 C17 1.790(3) . ?
P2 O7 1.5826(19) . ?
P2 O5 1.5896(19) . ?
P2 C39 1.792(3) . ?
N1 C2 1.278(3) . ?
N1 C4 1.509(3) . ?
N2 C6 1.282(3) . ?
N2 C8 1.516(3) . ?
N3 C24 1.280(3) . ?
N3 C26 1.514(3) . ?
N4 C28 1.280(3) . ?
N4 C30 1.519(3) . ?
O1 C1 1.482(3) . ?
O2 C2 1.314(3) . ?
O2 C3 1.456(3) . ?
O3 C5 1.471(3) . ?
O4 C6 1.332(3) . ?
O4 C7 1.464(4) . ?
O5 C23 1.482(3) . ?
O6 C24 1.323(3) . ?
O6 C25 1.462(4) . ?
O7 C27 1.478(3) . ?
O8 C28 1.327(3) . ?
O8 C29 1.463(4) . ?
C1 C10 1.518(4) . ?
C1 C9 1.518(4) . ?
C1 C2 1.521(4) . ?
C3 C4 1.551(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C12 1.511(4) . ?
C4 C11 1.518(4) . ?
C5 C6 1.515(4) . ?
C5 C14 1.516(4) . ?
C5 C13 1.517(3) . ?
C7 C8 1.530(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C16 1.510(4) . ?
C8 C15 1.524(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(4) . ?
C17 C22 1.397(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C31 1.514(4) . ?
C23 C24 1.515(4) . ?
C23 C32 1.522(4) . ?
C25 C26 1.523(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C34 1.494(5) . ?
C26 C33 1.496(5) . ?
C27 C35 1.517(4) . ?
C27 C28 1.517(4) . ?
C27 C36 1.522(4) . ?
C29 C30 1.525(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C38 1.502(5) . ?
C30 C37 1.531(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.378(4) . ?
C39 C40 1.391(4) . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.363(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.370(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
F8A B2 1.472(8) . ?
F6A B2 1.408(17) . ?
F5A B2 1.490(7) . ?
F7A B2 1.31(3) . ?
C1S C2S 1.484(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.152(5) . ?
C3S C4S 1.517(5) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
N2S C4S 1.172(5) . ?
B1 F1 1.341(4) . ?
B1 F4 1.359(4) . ?
B1 F3 1.366(4) . ?
B1 F2 1.409(5) . ?
B2 F5 1.268(9) . ?
B2 F7 1.318(19) . ?
B2 F8 1.327(7) . ?
B2 F6 1.42(3) . ?
