#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000878.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_7000878
loop_
_publ_author_name
'Fliedel, Christophe'
'Schnee, Gilles'
'Braunstein, Pierre'
_publ_section_title
;
 Versatile coordination modes of novel hemilabile S-NHC ligands
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2474
_journal_page_last               2476
_journal_paper_doi               10.1039/b902314n
_journal_year                    2009
_chemical_formula_sum            'C30.75 H30.5 Cl3.5 N2 P Pd S'
_chemical_formula_weight         721.58
_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                97.8810(10)
_cell_angle_beta                 90.739(2)
_cell_angle_gamma                97.207(2)
_cell_formula_units_Z            4
_cell_length_a                   10.1476(2)
_cell_length_b                   14.9042(5)
_cell_length_c                   20.9556(6)
_cell_measurement_reflns_used    29832
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      0.998
_cell_volume                     3113.16(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31306
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.39
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         12890
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0539
_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)+(0.0994P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                8792
_reflns_number_total             12890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902314n.txt
_cod_data_source_block           Complex9
_cod_original_formula_sum        'C30.75 H30.50 Cl3.50 N2 P Pd S'
_cod_database_code               7000878
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
C17B C 0.7006(6) 0.9956(4) 0.2210(3) 0.0434(15) Uani 1 1 d . . .
H17B H 0.7586 1.0411 0.2453 0.052 Uiso 1 1 calc R . .
Pd1A Pd 0.17935(3) 0.14388(3) 0.369538(17) 0.02250(12) Uani 1 1 d . . .
P1A P 0.01430(12) 0.23025(9) 0.39171(6) 0.0235(3) Uani 1 1 d . . .
C1A C 0.0697(4) 0.3412(3) 0.4404(2) 0.0261(11) Uani 1 1 d . . .
C2A C 0.1367(5) 0.4095(4) 0.4091(3) 0.0310(12) Uani 1 1 d . . .
H2A H 0.1416 0.4010 0.3644 0.037 Uiso 1 1 calc R . .
C3A C 0.1963(5) 0.4904(4) 0.4449(3) 0.0369(13) Uani 1 1 d . . .
H3A H 0.2416 0.5360 0.4244 0.044 Uiso 1 1 calc R . .
C4A C 0.1873(5) 0.5019(4) 0.5110(3) 0.0394(15) Uani 1 1 d . . .
H4A H 0.2295 0.5549 0.5352 0.047 Uiso 1 1 calc R . .
C5A C 0.1188(5) 0.4379(4) 0.5411(3) 0.0356(14) Uani 1 1 d . . .
H5A H 0.1108 0.4482 0.5856 0.043 Uiso 1 1 calc R . .
C6A C 0.0597(5) 0.3564(4) 0.5062(2) 0.0310(12) Uani 1 1 d . . .
H6A H 0.0133 0.3121 0.5275 0.037 Uiso 1 1 calc R . .
C7A C -0.0698(4) 0.2601(3) 0.3228(2) 0.0247(11) Uani 1 1 d . . .
C8A C -0.1467(5) 0.3321(4) 0.3300(3) 0.0308(12) Uani 1 1 d . . .
H8A H -0.1516 0.3658 0.3705 0.037 Uiso 1 1 calc R . .
C9A C -0.2154(5) 0.3540(4) 0.2786(3) 0.0333(12) Uani 1 1 d . . .
H9A H -0.2664 0.4020 0.2844 0.040 Uiso 1 1 calc R . .
C10A C -0.2083(5) 0.3039(4) 0.2181(3) 0.0356(13) Uani 1 1 d . . .
H10A H -0.2550 0.3183 0.1831 0.043 Uiso 1 1 calc R . .
C11A C -0.1330(5) 0.2336(4) 0.2096(3) 0.0345(13) Uani 1 1 d . . .
H11A H -0.1289 0.2004 0.1689 0.041 Uiso 1 1 calc R . .
C12A C -0.0624(5) 0.2111(4) 0.2612(3) 0.0312(12) Uani 1 1 d . . .
H12A H -0.0105 0.1636 0.2548 0.037 Uiso 1 1 calc R . .
C13A C -0.1124(4) 0.1721(3) 0.4380(2) 0.0244(11) Uani 1 1 d . . .
C14A C -0.2476(5) 0.1697(4) 0.4243(3) 0.0345(13) Uani 1 1 d . . .
H14A H -0.2758 0.1997 0.3915 0.041 Uiso 1 1 calc R . .
C15A C -0.3398(5) 0.1227(4) 0.4597(3) 0.0346(13) Uani 1 1 d . . .
H15A H -0.4300 0.1212 0.4504 0.042 Uiso 1 1 calc R . .
C16A C -0.2996(5) 0.0780(4) 0.5084(3) 0.0380(14) Uani 1 1 d . . .
H16A H -0.3626 0.0466 0.5318 0.046 Uiso 1 1 calc R . .
C17A C -0.1650(5) 0.0798(4) 0.5226(3) 0.0368(13) Uani 1 1 d . . .
H17A H -0.1374 0.0500 0.5556 0.044 Uiso 1 1 calc R . .
C18A C -0.0738(5) 0.1259(4) 0.4874(3) 0.0323(12) Uani 1 1 d . . .
H18A H 0.0162 0.1265 0.4966 0.039 Uiso 1 1 calc R . .
C19A C 0.3176(4) 0.2486(3) 0.3990(2) 0.0249(11) Uani 1 1 d . . .
C20A C 0.4676(5) 0.3486(4) 0.4593(3) 0.0385(14) Uani 1 1 d . . .
H20A H 0.5192 0.3783 0.4948 0.046 Uiso 1 1 calc R . .
C21A C 0.4733(5) 0.3697(4) 0.3990(3) 0.0397(14) Uani 1 1 d . . .
H21A H 0.5287 0.4171 0.3849 0.048 Uiso 1 1 calc R . .
C22A C 0.3563(5) 0.3028(4) 0.2925(3) 0.0357(13) Uani 1 1 d . . .
H22A H 0.3750 0.3635 0.2804 0.043 Uiso 1 1 calc R . .
H22B H 0.2636 0.2805 0.2816 0.043 Uiso 1 1 calc R . .
C23A C 0.4445(5) 0.2395(4) 0.2552(3) 0.0374(13) Uani 1 1 d . . .
H23A H 0.4231 0.1784 0.2664 0.045 Uiso 1 1 calc R . .
H23B H 0.5367 0.2604 0.2679 0.045 Uiso 1 1 calc R . .
C24A C 0.2681(5) 0.1649(4) 0.1500(3) 0.0352(13) Uani 1 1 d . . .
C25A C 0.1959(6) 0.1806(5) 0.0969(3) 0.0503(16) Uani 1 1 d . . .
H25A H 0.2273 0.2280 0.0743 0.060 Uiso 1 1 calc R . .
C26A C 0.0762(7) 0.1258(6) 0.0771(3) 0.0610(19) Uani 1 1 d . . .
H26A H 0.0278 0.1369 0.0416 0.073 Uiso 1 1 calc R . .
C27A C 0.0314(6) 0.0561(5) 0.1100(3) 0.0553(18) Uani 1 1 d . . .
H27A H -0.0468 0.0184 0.0964 0.066 Uiso 1 1 calc R . .
C28A C 0.1013(6) 0.0413(4) 0.1632(3) 0.0454(15) Uani 1 1 d . . .
H28A H 0.0689 -0.0054 0.1862 0.055 Uiso 1 1 calc R . .
C29A C 0.2181(6) 0.0946(4) 0.1827(3) 0.0431(15) Uani 1 1 d . . .
H29A H 0.2647 0.0833 0.2187 0.052 Uiso 1 1 calc R . .
C30A C 0.3345(5) 0.2300(4) 0.5144(2) 0.0342(13) Uani 1 1 d . . .
H30A H 0.2576 0.1857 0.5035 0.051 Uiso 1 1 calc R . .
H30B H 0.3147 0.2747 0.5493 0.051 Uiso 1 1 calc R . .
H30C H 0.4069 0.2000 0.5273 0.051 Uiso 1 1 calc R . .
Cl1A Cl 0.35360(12) 0.05339(9) 0.35184(7) 0.0344(3) Uani 1 1 d . . .
Cl2A Cl 0.01832(12) 0.02068(9) 0.33176(6) 0.0329(3) Uani 1 1 d . . .
N1A N 0.3716(4) 0.2750(3) 0.4586(2) 0.0280(10) Uani 1 1 d . . .
N2A N 0.3803(4) 0.3070(3) 0.3620(2) 0.0282(10) Uani 1 1 d . . .
S1A S 0.42360(15) 0.23551(12) 0.16892(7) 0.0457(4) Uani 1 1 d . . .
Pd1B Pd 0.65512(3) 0.65169(3) 0.249100(17) 0.02264(12) Uani 1 1 d . . .
P1B P 0.68598(12) 0.72297(9) 0.16118(6) 0.0252(3) Uani 1 1 d . . .
C1B C 0.5859(5) 0.6677(4) 0.0912(2) 0.0298(12) Uani 1 1 d . . .
C2B C 0.4553(5) 0.6302(4) 0.1009(3) 0.0384(14) Uani 1 1 d . . .
H2B H 0.4251 0.6300 0.1426 0.046 Uiso 1 1 calc R . .
C3B C 0.3715(6) 0.5937(4) 0.0491(3) 0.0487(16) Uani 1 1 d . . .
H3B H 0.2843 0.5698 0.0556 0.058 Uiso 1 1 calc R . .
C4B C 0.4184(7) 0.5929(4) -0.0133(3) 0.0497(17) Uani 1 1 d . . .
H4B H 0.3622 0.5696 -0.0486 0.060 Uiso 1 1 calc R . .
C5B C 0.5471(7) 0.6266(4) -0.0221(3) 0.0495(16) Uani 1 1 d . . .
H5B H 0.5782 0.6240 -0.0637 0.059 Uiso 1 1 calc R . .
C6B C 0.6338(6) 0.6649(4) 0.0297(3) 0.0404(14) Uani 1 1 d . . .
H6B H 0.7212 0.6878 0.0229 0.048 Uiso 1 1 calc R . .
C7B C 0.8605(5) 0.7357(4) 0.1385(3) 0.0321(12) Uani 1 1 d . . .
C8B C 0.9453(6) 0.6792(5) 0.1607(3) 0.0493(17) Uani 1 1 d . . .
H8B H 0.9126 0.6333 0.1845 0.059 Uiso 1 1 calc R . .
C9B C 1.0789(6) 0.6922(5) 0.1470(3) 0.062(2) Uani 1 1 d . . .
H9B H 1.1366 0.6564 0.1630 0.074 Uiso 1 1 calc R . .
C10B C 1.1266(6) 0.7567(5) 0.1104(3) 0.0503(17) Uani 1 1 d . . .
H10B H 1.2159 0.7632 0.1001 0.060 Uiso 1 1 calc R . .
C11B C 1.0432(5) 0.8126(4) 0.0884(3) 0.0411(14) Uani 1 1 d . . .
H11B H 1.0766 0.8575 0.0640 0.049 Uiso 1 1 calc R . .
C12B C 0.9118(5) 0.8022(4) 0.1022(3) 0.0350(13) Uani 1 1 d . . .
H12B H 0.8559 0.8401 0.0871 0.042 Uiso 1 1 calc R . .
C13B C 0.6475(5) 0.8401(4) 0.1712(2) 0.0277(11) Uani 1 1 d . . .
C14B C 0.5270(6) 0.8615(4) 0.1492(3) 0.0452(16) Uani 1 1 d . . .
H14B H 0.4680 0.8164 0.1251 0.054 Uiso 1 1 calc R . .
C15B C 0.4947(7) 0.9475(5) 0.1625(4) 0.064(2) Uani 1 1 d . . .
H15B H 0.4142 0.9613 0.1473 0.077 Uiso 1 1 calc R . .
C16B C 0.5826(7) 1.0152(5) 0.1989(4) 0.0610(19) Uani 1 1 d . . .
H16B H 0.5602 1.0741 0.2083 0.073 Uiso 1 1 calc R . .
C18B C 0.7347(5) 0.9088(4) 0.2076(2) 0.0313(12) Uani 1 1 d . . .
H18B H 0.8158 0.8957 0.2227 0.038 Uiso 1 1 calc R . .
C19B C 0.6545(4) 0.7700(3) 0.3044(2) 0.0229(10) Uani 1 1 d . . .
C20B C 0.7271(5) 0.8999(3) 0.3696(2) 0.0279(11) Uani 1 1 d . . .
H20B H 0.7839 0.9455 0.3946 0.033 Uiso 1 1 calc R . .
C21B C 0.5964(5) 0.8988(3) 0.3589(2) 0.0291(12) Uani 1 1 d . . .
H21B H 0.5452 0.9435 0.3756 0.035 Uiso 1 1 calc R . .
C22B C 0.4118(5) 0.7872(4) 0.3031(3) 0.0378(14) Uani 1 1 d . . .
H22C H 0.4038 0.7477 0.2621 0.045 Uiso 1 1 calc R . .
H22D H 0.3639 0.8386 0.2993 0.045 Uiso 1 1 calc R . .
C23B C 0.3482(6) 0.7318(5) 0.3583(3) 0.0530(18) Uani 1 1 d . . .
H23C H 0.3572 0.7721 0.3991 0.064 Uiso 1 1 calc R . .
H23D H 0.3986 0.6817 0.3624 0.064 Uiso 1 1 calc R . .
C24B C 0.1847(6) 0.5927(4) 0.2863(3) 0.0436(15) Uani 1 1 d . . .
C25B C 0.0597(6) 0.5466(5) 0.2650(3) 0.0497(16) Uani 1 1 d . . .
H25B H -0.0170 0.5650 0.2836 0.060 Uiso 1 1 calc R . .
C26B C 0.0516(7) 0.4757(6) 0.2176(4) 0.068(2) Uani 1 1 d . . .
H26B H -0.0319 0.4468 0.2027 0.082 Uiso 1 1 calc R . .
C27B C 0.1626(8) 0.4442(5) 0.1902(4) 0.066(2) Uani 1 1 d . . .
H27B H 0.1549 0.3950 0.1573 0.079 Uiso 1 1 calc R . .
C28B C 0.2849(7) 0.4873(5) 0.2127(3) 0.0520(17) Uani 1 1 d . . .
H28B H 0.3609 0.4666 0.1949 0.062 Uiso 1 1 calc R . .
C29B C 0.2979(5) 0.5606(4) 0.2610(3) 0.0409(14) Uani 1 1 d . . .
H29B H 0.3817 0.5882 0.2765 0.049 Uiso 1 1 calc R . .
C30B C 0.8937(5) 0.7912(4) 0.3361(3) 0.0346(13) Uani 1 1 d . . .
H30D H 0.8960 0.7444 0.3632 0.052 Uiso 1 1 calc R . .
H30E H 0.9579 0.8426 0.3521 0.052 Uiso 1 1 calc R . .
H30F H 0.9144 0.7679 0.2929 0.052 Uiso 1 1 calc R . .
Cl1B Cl 0.66531(14) 0.51171(9) 0.18421(6) 0.0399(3) Uani 1 1 d . . .
Cl2B Cl 0.63295(12) 0.58182(9) 0.34406(6) 0.0322(3) Uani 1 1 d . . .
N1B N 0.7608(4) 0.8199(3) 0.33634(19) 0.0248(9) Uani 1 1 d . . .
N2B N 0.5519(4) 0.8199(3) 0.31885(19) 0.0259(9) Uani 1 1 d . . .
S1B S 0.18215(15) 0.68836(13) 0.34455(9) 0.0521(4) Uani 1 1 d . . .
C31 C 0.3632(11) 0.9008(7) -0.0498(6) 0.126(4) Uani 1 1 d . . .
H31A H 0.3526 0.9065 -0.0951 0.151 Uiso 1 1 calc R . .
H31B H 0.4578 0.9070 -0.0397 0.151 Uiso 1 1 calc R . .
Cl3 Cl 0.2979(2) 0.98872(19) -0.00521(13) 0.1039(9) Uani 1 1 d . . .
Cl4 Cl 0.2946(3) 0.7951(2) -0.03804(13) 0.1277(12) Uani 1 1 d . . .
C32 C -0.019(2) 0.5584(10) 0.0197(9) 0.1373(19) Uani 0.50 1 d PDU A -1
H32A H 0.0175 0.5925 0.0602 0.165 Uiso 0.50 1 calc PR A -1
H32B H -0.1146 0.5560 0.0207 0.165 Uiso 0.50 1 calc PR A -1
Cl5 Cl 0.0375(7) 0.6193(5) -0.0426(3) 0.1373(19) Uani 0.50 1 d PDU A -1
Cl6 Cl 0.0201(8) 0.4481(6) 0.0154(3) 0.1373(19) Uani 0.50 1 d PDU 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'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C16B C17B C18B 120.4(6) . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B H17B 119.8 . . ?
C19A Pd1A P1A 92.01(13) . . ?
C19A Pd1A Cl2A 178.32(15) . . ?
P1A Pd1A Cl2A 88.56(5) . . ?
C19A Pd1A Cl1A 87.24(13) . . ?
P1A Pd1A Cl1A 177.17(5) . . ?
Cl2A Pd1A Cl1A 92.26(5) . . ?
C7A P1A C13A 106.9(2) . . ?
C7A P1A C1A 103.7(2) . . ?
C13A P1A C1A 106.1(2) . . ?
C7A P1A Pd1A 115.72(15) . . ?
C13A P1A Pd1A 110.29(16) . . ?
C1A P1A Pd1A 113.50(15) . . ?
C6A C1A C2A 119.1(5) . . ?
C6A C1A P1A 123.1(4) . . ?
C2A C1A P1A 117.5(4) . . ?
C3A C2A C1A 119.9(5) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C4A C3A C2A 119.1(6) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C5A C4A C3A 121.2(5) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
C4A C5A C6A 120.4(5) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A C5A 120.1(5) . . ?
C1A C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C8A C7A C12A 118.3(5) . . ?
C8A C7A P1A 120.4(4) . . ?
C12A C7A P1A 121.3(4) . . ?
C9A C8A C7A 121.4(5) . . ?
C9A C8A H8A 119.3 . . ?
C7A C8A H8A 119.3 . . ?
C8A C9A C10A 119.5(5) . . ?
C8A C9A H9A 120.2 . . ?
C10A C9A H9A 120.2 . . ?
C11A C10A C9A 120.2(5) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C10A C11A C12A 120.7(5) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A C7A 119.8(5) . . ?
C11A C12A H12A 120.1 . . ?
C7A C12A H12A 120.1 . . ?
C14A C13A C18A 118.5(5) . . ?
C14A C13A P1A 121.9(4) . . ?
C18A C13A P1A 119.6(4) . . ?
C15A C14A C13A 119.8(5) . . ?
C15A C14A H14A 120.1 . . ?
C13A C14A H14A 120.1 . . ?
C16A C15A C14A 120.7(5) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C15A C16A C17A 120.1(5) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C18A C17A C16A 119.1(5) . . ?
C18A C17A H17A 120.5 . . ?
C16A C17A H17A 120.5 . . ?
C17A C18A C13A 121.7(5) . . ?
C17A C18A H18A 119.1 . . ?
C13A C18A H18A 119.1 . . ?
N1A C19A N2A 105.3(4) . . ?
N1A C19A Pd1A 128.1(4) . . ?
N2A C19A Pd1A 126.6(4) . . ?
C21A C20A N1A 107.1(5) . . ?
C21A C20A H20A 126.4 . . ?
N1A C20A H20A 126.4 . . ?
C20A C21A N2A 106.6(5) . . ?
C20A C21A H21A 126.7 . . ?
N2A C21A H21A 126.7 . . ?
N2A C22A C23A 110.3(4) . . ?
N2A C22A H22A 109.6 . . ?
C23A C22A H22A 109.6 . . ?
N2A C22A H22B 109.6 . . ?
C23A C22A H22B 109.6 . . ?
H22A C22A H22B 108.1 . . ?
C22A C23A S1A 112.1(4) . . ?
C22A C23A H23A 109.2 . . ?
S1A C23A H23A 109.2 . . ?
C22A C23A H23B 109.2 . . ?
S1A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
C29A C24A C25A 118.2(6) . . ?
C29A C24A S1A 124.8(4) . . ?
C25A C24A S1A 117.0(5) . . ?
C24A C25A C26A 120.6(6) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C27A C26A C25A 119.4(6) . . ?
C27A C26A H26A 120.3 . . ?
C25A C26A H26A 120.3 . . ?
C26A C27A C28A 120.1(7) . . ?
C26A C27A H27A 119.9 . . ?
C28A C27A H27A 119.9 . . ?
C29A C28A C27A 120.6(7) . . ?
C29A C28A H28A 119.7 . . ?
C27A C28A H28A 119.7 . . ?
C28A C29A C24A 121.0(6) . . ?
C28A C29A H29A 119.5 . . ?
C24A C29A H29A 119.5 . . ?
N1A C30A H30A 109.5 . . ?
N1A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
N1A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C19A N1A C20A 110.8(5) . . ?
C19A N1A C30A 124.4(4) . . ?
C20A N1A C30A 124.8(4) . . ?
C19A N2A C21A 110.2(4) . . ?
C19A N2A C22A 124.7(4) . . ?
C21A N2A C22A 125.1(5) . . ?
C24A S1A C23A 103.8(3) . . ?
C19B Pd1B P1B 90.77(14) . . ?
C19B Pd1B Cl1B 177.66(13) . . ?
P1B Pd1B Cl1B 89.26(5) . . ?
C19B Pd1B Cl2B 87.46(14) . . ?
P1B Pd1B Cl2B 176.93(5) . . ?
Cl1B Pd1B Cl2B 92.41(5) . . ?
C1B P1B C13B 104.0(2) . . ?
C1B P1B C7B 108.3(2) . . ?
C13B P1B C7B 102.8(2) . . ?
C1B P1B Pd1B 114.02(19) . . ?
C13B P1B Pd1B 114.88(16) . . ?
C7B P1B Pd1B 111.99(18) . . ?
C6B C1B C2B 120.4(5) . . ?
C6B C1B P1B 121.7(4) . . ?
C2B C1B P1B 117.9(4) . . ?
C3B C2B C1B 120.4(5) . . ?
C3B C2B H2B 119.8 . . ?
C1B C2B H2B 119.8 . . ?
C2B C3B C4B 119.4(6) . . ?
C2B C3B H3B 120.3 . . ?
C4B C3B H3B 120.3 . . ?
C5B C4B C3B 119.7(6) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C4B C5B C6B 122.0(6) . . ?
C4B C5B H5B 119.0 . . ?
C6B C5B H5B 119.0 . . ?
C1B C6B C5B 118.1(6) . . ?
C1B C6B H6B 121.0 . . ?
C5B C6B H6B 121.0 . . ?
C12B C7B C8B 119.1(5) . . ?
C12B C7B P1B 121.9(4) . . ?
C8B C7B P1B 118.9(4) . . ?
C9B C8B C7B 119.1(6) . . ?
C9B C8B H8B 120.5 . . ?
C7B C8B H8B 120.5 . . ?
C10B C9B C8B 120.8(6) . . ?
C10B C9B H9B 119.6 . . ?
C8B C9B H9B 119.6 . . ?
C9B C10B C11B 120.2(5) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B H10B 119.9 . . ?
C12B C11B C10B 120.1(6) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C11B C12B C7B 120.6(5) . . ?
C11B C12B H12B 119.7 . . ?
C7B C12B H12B 119.7 . . ?
C14B C13B C18B 118.8(5) . . ?
C14B C13B P1B 121.5(4) . . ?
C18B C13B P1B 119.3(4) . . ?
C15B C14B C13B 120.7(6) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C14B C15B C16B 119.8(6) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
C17B C16B C15B 120.4(6) . . ?
C17B C16B H16B 119.8 . . ?
C15B C16B H16B 119.8 . . ?
C17B C18B C13B 119.9(5) . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
N1B C19B N2B 104.6(4) . . ?
N1B C19B Pd1B 125.6(3) . . ?
N2B C19B Pd1B 129.8(3) . . ?
C21B C20B N1B 106.5(4) . . ?
C21B C20B H20B 126.8 . . ?
N1B C20B H20B 126.8 . . ?
C20B C21B N2B 107.7(4) . . ?
C20B C21B H21B 126.2 . . ?
N2B C21B H21B 126.2 . . ?
N2B C22B C23B 110.2(4) . . ?
N2B C22B H22C 109.6 . . ?
C23B C22B H22C 109.6 . . ?
N2B C22B H22D 109.6 . . ?
C23B C22B H22D 109.6 . . ?
H22C C22B H22D 108.1 . . ?
C22B C23B S1B 114.5(4) . . ?
C22B C23B H23C 108.6 . . ?
S1B C23B H23C 108.6 . . ?
C22B C23B H23D 108.6 . . ?
S1B C23B H23D 108.6 . . ?
H23C C23B H23D 107.6 . . ?
C29B C24B C25B 119.4(6) . . ?
C29B C24B S1B 125.3(5) . . ?
C25B C24B S1B 115.2(5) . . ?
C26B C25B C24B 119.4(6) . . ?
C26B C25B H25B 120.3 . . ?
C24B C25B H25B 120.3 . . ?
C25B C26B C27B 122.3(7) . . ?
C25B C26B H26B 118.9 . . ?
C27B C26B H26B 118.9 . . ?
C28B C27B C26B 118.2(7) . . ?
C28B C27B H27B 120.9 . . ?
C26B C27B H27B 120.9 . . ?
C27B C28B C29B 121.6(7) . . ?
C27B C28B H28B 119.2 . . ?
C29B C28B H28B 119.2 . . ?
C28B C29B C24B 119.0(6) . . ?
C28B C29B H29B 120.5 . . ?
C24B C29B H29B 120.5 . . ?
N1B C30B H30D 109.5 . . ?
N1B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
N1B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C19B N1B C20B 111.1(4) . . ?
C19B N1B C30B 123.7(4) . . ?
C20B N1B C30B 125.2(4) . . ?
C19B N2B C21B 110.1(4) . . ?
C19B N2B C22B 124.8(4) . . ?
C21B N2B C22B 124.3(4) . . ?
C23B S1B C24B 104.2(3) . . ?
Cl4 C31 Cl3 114.9(6) . . ?
Cl4 C31 H31A 108.5 . . ?
Cl3 C31 H31A 108.5 . . ?
Cl4 C31 H31B 108.5 . . ?
Cl3 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
Cl6 C32 Cl5 116.6(11) . . ?
Cl6 C32 H32A 108.1 . . ?
Cl5 C32 H32A 108.1 . . ?
Cl6 C32 H32B 108.1 . . ?
Cl5 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
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
C17B C16B 1.358(9) . ?
C17B C18B 1.374(8) . ?
C17B H17B 0.9300 . ?
Pd1A C19A 1.987(5) . ?
Pd1A P1A 2.2528(12) . ?
Pd1A Cl2A 2.3417(13) . ?
Pd1A Cl1A 2.3583(12) . ?
P1A C7A 1.804(5) . ?
P1A C13A 1.825(5) . ?
P1A C1A 1.838(5) . ?
C1A C6A 1.374(7) . ?
C1A C2A 1.397(7) . ?
C2A C3A 1.392(7) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.378(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.342(8) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.390(7) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A C8A 1.397(7) . ?
C7A C12A 1.402(7) . ?
C8A C9A 1.373(7) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.389(7) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.368(7) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.390(7) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.394(7) . ?
C13A C18A 1.396(7) . ?
C14A C15A 1.382(8) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.377(8) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.390(8) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.368(7) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
C19A N1A 1.346(6) . ?
C19A N2A 1.350(6) . ?
C20A C21A 1.343(8) . ?
C20A N1A 1.371(7) . ?
C20A H20A 0.9300 . ?
C21A N2A 1.389(7) . ?
C21A H21A 0.9300 . ?
C22A N2A 1.466(6) . ?
C22A C23A 1.526(7) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A S1A 1.811(5) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A C29A 1.377(8) . ?
C24A C25A 1.386(8) . ?
C24A S1A 1.791(6) . ?
C25A C26A 1.401(9) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.358(10) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.371(9) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.366(8) . ?
C28A H28A 0.9300 . ?
C29A H29A 0.9300 . ?
C30A N1A 1.457(7) . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
Pd1B C19B 1.973(5) . ?
Pd1B P1B 2.2559(14) . ?
Pd1B Cl1B 2.3437(13) . ?
Pd1B Cl2B 2.3698(13) . ?
P1B C1B 1.811(5) . ?
P1B C13B 1.821(5) . ?
P1B C7B 1.833(5) . ?
C1B C6B 1.381(7) . ?
C1B C2B 1.400(8) . ?
C2B C3B 1.377(8) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.396(9) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.363(9) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.399(8) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B C12B 1.386(8) . ?
C7B C8B 1.395(8) . ?
C8B C9B 1.385(8) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.357(9) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.376(8) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.363(7) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13B C14B 1.391(7) . ?
C13B C18B 1.398(7) . ?
C14B C15B 1.356(8) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.393(10) . ?
C15B H15B 0.9300 . ?
C16B H16B 0.9300 . ?
C18B H18B 0.9300 . ?
C19B N1B 1.345(6) . ?
C19B N2B 1.368(6) . ?
C20B C21B 1.339(7) . ?
C20B N1B 1.380(6) . ?
C20B H20B 0.9300 . ?
C21B N2B 1.370(6) . ?
C21B H21B 0.9300 . ?
C22B N2B 1.462(6) . ?
C22B C23B 1.607(9) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23B S1B 1.733(7) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B C29B 1.383(8) . ?
C24B C25B 1.401(8) . ?
C24B S1B 1.749(7) . ?
C25B C26B 1.341(10) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.378(11) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.370(9) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.376(9) . ?
C28B H28B 0.9300 . ?
C29B H29B 0.9300 . ?
C30B N1B 1.466(6) . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31 Cl4 1.692(11) . ?
C31 Cl3 1.711(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 Cl6 1.728(9) . ?
C32 Cl5 1.750(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
