#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:56:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179136 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309893.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_4309893
loop_
_publ_author_name
'Paul A. Duckmanton'
'Alexander J. Blake'
'Jason B. Love'
_publ_section_title
;
Palladium and Rhodium Ureaphosphine Complexes: Exploring Structural and
Catalytic Consequences of Anion Binding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7708
_journal_page_last               7710
_journal_paper_doi               10.1021/ic051110f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C50 H42 Cl2 N4 O2 P2 Pd, 2(C2 H6 O S)'
_chemical_formula_sum            'C54 H54 Cl2 N4 O4 P2 Pd S2'
_chemical_formula_weight         1126.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9639(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8218(3)
_cell_length_b                   32.0317(8)
_cell_length_c                   17.1394(6)
_cell_measurement_reflns_used    110705
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     5184.3(3)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 1998)'
_computing_publication_material  'enCIFer (CCDC, 1998); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_av_sigmaI/netI    0.141
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22340
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.360
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.80
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.125
_refine_ls_R_factor_gt           0.0594
_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)+(0.042P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                6713
_reflns_number_total             11548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051110fsi20050704_082700.cif
_cod_data_source_block           PDURPH
_cod_database_code               4309893
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.13133(3) 0.369118(11) 0.33908(2) 0.02299(11) Uani 1 1 d . . .
P1 P -0.02338(11) 0.31185(4) 0.30502(7) 0.0237(3) Uani 1 1 d . . .
P2 P 0.28665(11) 0.42464(4) 0.38195(7) 0.0234(3) Uani 1 1 d . . .
Cl1 Cl 0.29705(10) 0.32332(3) 0.41329(7) 0.0282(3) Uani 1 1 d . . .
Cl2 Cl -0.02860(10) 0.41756(3) 0.26799(7) 0.0274(3) Uani 1 1 d . . .
C1 C 0.0111(4) 0.28238(13) 0.2217(2) 0.0249(10) Uani 1 1 d . . .
C2 C 0.1498(4) 0.28061(14) 0.2152(3) 0.0322(12) Uani 1 1 d . . .
H2A H 0.2236 0.2951 0.2530 0.039 Uiso 1 1 calc R . .
C3 C 0.1792(5) 0.25758(16) 0.1533(3) 0.0394(13) Uani 1 1 d . . .
H3A H 0.2737 0.2560 0.1494 0.047 Uiso 1 1 calc R . .
C4 C 0.0727(5) 0.23693(15) 0.0974(3) 0.0392(13) Uani 1 1 d . . .
H4A H 0.0939 0.2213 0.0551 0.047 Uiso 1 1 calc R . .
C5 C -0.0638(5) 0.23890(15) 0.1029(3) 0.0383(12) Uani 1 1 d . . .
H5A H -0.1372 0.2250 0.0637 0.046 Uiso 1 1 calc R . .
C6 C -0.0958(5) 0.26106(14) 0.1652(3) 0.0314(11) Uani 1 1 d . . .
H6A H -0.1903 0.2617 0.1694 0.038 Uiso 1 1 calc R . .
C7 C 0.0019(4) 0.27555(14) 0.3891(3) 0.0243(10) Uani 1 1 d . . .
C8 C 0.0376(4) 0.23417(14) 0.3837(3) 0.0311(11) Uani 1 1 d . . .
H8A H 0.0455 0.2233 0.3336 0.037 Uiso 1 1 calc R . .
C9 C 0.0619(4) 0.20838(15) 0.4515(3) 0.0377(13) Uani 1 1 d . . .
H9A H 0.0884 0.1801 0.4475 0.045 Uiso 1 1 calc R . .
C10 C 0.0482(4) 0.22310(16) 0.5238(3) 0.0409(14) Uani 1 1 d . . .
H10A H 0.0626 0.2050 0.5692 0.049 Uiso 1 1 calc R . .
C11 C 0.0132(4) 0.26493(16) 0.5307(3) 0.0366(12) Uani 1 1 d . . .
H11A H 0.0048 0.2755 0.5809 0.044 Uiso 1 1 calc R . .
C12 C -0.0092(4) 0.29075(15) 0.4636(3) 0.0326(12) Uani 1 1 d . . .
H12A H -0.0325 0.3193 0.4683 0.039 Uiso 1 1 calc R . .
C13 C -0.2142(4) 0.32169(13) 0.2719(3) 0.0252(10) Uani 1 1 d . . .
C14 C -0.2636(4) 0.34691(13) 0.2037(3) 0.0239(10) Uani 1 1 d . . .
H14A H -0.1985 0.3574 0.1765 0.029 Uiso 1 1 calc R . .
C15 C -0.4066(4) 0.35706(13) 0.1745(3) 0.0233(10) Uani 1 1 d . . .
C16 C -0.5015(4) 0.34097(14) 0.2139(3) 0.0284(11) Uani 1 1 d . . .
H16A H -0.5995 0.3474 0.1948 0.034 Uiso 1 1 calc R . .
C17 C -0.4524(4) 0.31555(15) 0.2809(3) 0.0326(12) Uani 1 1 d . . .
H17A H -0.5177 0.3044 0.3074 0.039 Uiso 1 1 calc R . .
C18 C -0.3097(4) 0.30593(14) 0.3104(3) 0.0292(11) Uani 1 1 d . . .
H18A H -0.2777 0.2886 0.3568 0.035 Uiso 1 1 calc R . .
C19 C -0.5718(4) 0.39842(14) 0.0640(3) 0.0267(11) Uani 1 1 d . . .
C20 C -0.6754(4) 0.44137(15) -0.0589(3) 0.0289(11) Uani 1 1 d . . .
C21 C -0.8093(4) 0.42301(15) -0.0845(3) 0.0339(12) Uani 1 1 d . . .
H21A H -0.8280 0.3975 -0.0610 0.041 Uiso 1 1 calc R . .
C22 C -0.9149(5) 0.44225(17) -0.1445(3) 0.0368(13) Uani 1 1 d . . .
H22A H -1.0062 0.4299 -0.1615 0.044 Uiso 1 1 calc R . .
C23 C -0.8892(5) 0.47911(16) -0.1799(3) 0.0394(13) Uani 1 1 d . . .
H23A H -0.9626 0.4922 -0.2204 0.047 Uiso 1 1 calc R . .
C24 C -0.7565(5) 0.49668(16) -0.1559(3) 0.0413(13) Uani 1 1 d . . .
H24A H -0.7382 0.5216 -0.1813 0.050 Uiso 1 1 calc R . .
C25 C -0.6486(5) 0.47858(15) -0.0952(3) 0.0356(12) Uani 1 1 d . . .
H25A H -0.5578 0.4913 -0.0785 0.043 Uiso 1 1 calc R . .
C26 C 0.2814(4) 0.46695(14) 0.3093(3) 0.0273(11) Uani 1 1 d . . .
C27 C 0.2828(4) 0.45642(14) 0.2307(3) 0.0292(11) Uani 1 1 d . . .
H27A H 0.2768 0.4279 0.2146 0.035 Uiso 1 1 calc R . .
C28 C 0.2926(4) 0.48709(15) 0.1760(3) 0.0317(12) Uani 1 1 d . . .
H28A H 0.2939 0.4797 0.1225 0.038 Uiso 1 1 calc R . .
C29 C 0.3008(4) 0.52860(15) 0.1992(3) 0.0341(12) Uani 1 1 d . . .
H29A H 0.3095 0.5496 0.1618 0.041 Uiso 1 1 calc R . .
C30 C 0.2963(4) 0.53975(15) 0.2769(3) 0.0346(12) Uani 1 1 d . . .
H30A H 0.3005 0.5683 0.2924 0.041 Uiso 1 1 calc R . .
C31 C 0.2858(4) 0.50894(14) 0.3313(3) 0.0282(11) Uani 1 1 d . . .
H31A H 0.2815 0.5164 0.3843 0.034 Uiso 1 1 calc R . .
C32 C 0.2460(4) 0.44764(13) 0.4706(3) 0.0238(10) Uani 1 1 d . . .
C33 C 0.3465(5) 0.46854(14) 0.5304(3) 0.0315(11) Uani 1 1 d . . .
H33A H 0.4391 0.4725 0.5247 0.038 Uiso 1 1 calc R . .
C34 C 0.3130(5) 0.48383(14) 0.5990(3) 0.0351(12) Uani 1 1 d . . .
H34A H 0.3831 0.4978 0.6401 0.042 Uiso 1 1 calc R . .
C35 C 0.1780(5) 0.47870(14) 0.6073(3) 0.0347(12) Uani 1 1 d . . .
H35A H 0.1551 0.4893 0.6539 0.042 Uiso 1 1 calc R . .
C36 C 0.0757(5) 0.45810(14) 0.5476(3) 0.0329(12) Uani 1 1 d . . .
H36A H -0.0173 0.4547 0.5531 0.039 Uiso 1 1 calc R . .
C37 C 0.1101(4) 0.44245(14) 0.4794(3) 0.0301(11) Uani 1 1 d . . .
H37A H 0.0404 0.4281 0.4387 0.036 Uiso 1 1 calc R . .
C38 C 0.4752(4) 0.41200(13) 0.4165(3) 0.0246(10) Uani 1 1 d . . .
C39 C 0.5272(4) 0.39442(13) 0.4927(3) 0.0275(11) Uani 1 1 d . . .
H39A H 0.4648 0.3898 0.5255 0.033 Uiso 1 1 calc R . .
C40 C 0.6697(4) 0.38333(14) 0.5222(3) 0.0258(11) Uani 1 1 d . . .
C41 C 0.7608(4) 0.38939(14) 0.4742(3) 0.0303(11) Uani 1 1 d . . .
H41A H 0.8582 0.3824 0.4941 0.036 Uiso 1 1 calc R . .
C42 C 0.7085(4) 0.40585(14) 0.3967(3) 0.0316(12) Uani 1 1 d . . .
H42A H 0.7706 0.4096 0.3635 0.038 Uiso 1 1 calc R . .
C43 C 0.5659(4) 0.41704(13) 0.3669(3) 0.0293(11) Uani 1 1 d . . .
H43A H 0.5310 0.4279 0.3135 0.035 Uiso 1 1 calc R . .
C44 C 0.8391(4) 0.35299(15) 0.6466(3) 0.0299(11) Uani 1 1 d . . .
C45 C 0.9387(4) 0.32101(14) 0.7840(3) 0.0284(11) Uani 1 1 d . . .
C46 C 1.0801(5) 0.32424(18) 0.7902(3) 0.0501(16) Uani 1 1 d . . .
H46A H 1.1108 0.3370 0.7480 0.060 Uiso 1 1 calc R . .
C47 C 1.1779(5) 0.30882(18) 0.8579(3) 0.0524(16) Uani 1 1 d . . .
H47A H 1.2757 0.3121 0.8620 0.063 Uiso 1 1 calc R . .
C48 C 1.1408(5) 0.28944(15) 0.9183(3) 0.0397(13) Uani 1 1 d . . .
H48A H 1.2103 0.2793 0.9646 0.048 Uiso 1 1 calc R . .
C49 C 0.9968(5) 0.28476(18) 0.9108(3) 0.0569(17) Uani 1 1 d . . .
H49A H 0.9665 0.2704 0.9516 0.068 Uiso 1 1 calc R . .
C50 C 0.8977(5) 0.30103(18) 0.8438(3) 0.0476(15) Uani 1 1 d . . .
H50A H 0.7997 0.2981 0.8395 0.057 Uiso 1 1 calc R . .
N1 N -0.4427(3) 0.38201(11) 0.1049(2) 0.0275(9) Uani 1 1 d . . .
H1A H -0.3723 0.3881 0.0843 0.033 Uiso 1 1 calc R . .
N2 N -0.5619(3) 0.42223(12) -0.0009(2) 0.0319(10) Uani 1 1 d . . .
H2B H -0.4766 0.4259 -0.0069 0.038 Uiso 1 1 calc R . .
N3 N 0.7086(3) 0.36604(12) 0.6006(2) 0.0293(9) Uani 1 1 d . . .
H3B H 0.6392 0.3632 0.6235 0.035 Uiso 1 1 calc R . .
N4 N 0.8304(3) 0.33775(12) 0.7189(2) 0.0347(10) Uani 1 1 d . . .
H4B H 0.7454 0.3383 0.7265 0.042 Uiso 1 1 calc R . .
O1 O -0.6814(3) 0.39346(10) 0.08291(18) 0.0346(8) Uani 1 1 d . . .
O2 O 0.9473(3) 0.35459(11) 0.62479(19) 0.0406(9) Uani 1 1 d . . .
C1S C -0.0194(5) 0.36339(16) 0.0608(3) 0.0475(14) Uani 1 1 d . . .
H1SA H -0.0491 0.3348 0.0438 0.071 Uiso 1 1 calc R . .
H1SB H -0.0335 0.3687 0.1143 0.071 Uiso 1 1 calc R . .
H1SC H 0.0809 0.3669 0.0635 0.071 Uiso 1 1 calc R . .
C2S C -0.0400(5) 0.44569(16) 0.0390(3) 0.0502(15) Uani 1 1 d . . .
H2SA H -0.0833 0.4703 0.0080 0.075 Uiso 1 1 calc R . .
H2SB H 0.0613 0.4451 0.0428 0.075 Uiso 1 1 calc R . .
H2SC H -0.0529 0.4470 0.0937 0.075 Uiso 1 1 calc R . .
O1S O -0.2698(3) 0.39888(11) -0.00018(19) 0.0416(9) Uani 1 1 d . . .
S1S S -0.12263(12) 0.39944(4) -0.01096(8) 0.0347(3) Uani 1 1 d . . .
C3S C 0.2759(4) 0.36564(15) 0.6258(3) 0.0367(12) Uani 1 1 d . . .
H3SA H 0.2715 0.3438 0.5852 0.055 Uiso 1 1 calc R . .
H3SB H 0.3091 0.3917 0.6073 0.055 Uiso 1 1 calc R . .
H3SC H 0.1814 0.3699 0.6332 0.055 Uiso 1 1 calc R . .
C4S C 0.3799(5) 0.39523(16) 0.7772(3) 0.0439(14) Uani 1 1 d . . .
H4SA H 0.4405 0.3921 0.8328 0.066 Uiso 1 1 calc R . .
H4SB H 0.2812 0.3985 0.7782 0.066 Uiso 1 1 calc R . .
H4SC H 0.4093 0.4199 0.7523 0.066 Uiso 1 1 calc R . .
O2S O 0.5420(3) 0.35367(11) 0.70882(19) 0.0406(9) Uani 1 1 d . . .
S2S S 0.39542(11) 0.35025(4) 0.71979(7) 0.0324(3) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
Cl1 Pd1 Cl2 177.32(4) . . ?
Cl1 Pd1 P2 90.58(4) . . ?
Cl2 Pd1 P2 86.83(4) . . ?
Cl1 Pd1 P1 87.16(4) . . ?
Cl2 Pd1 P1 95.40(4) . . ?
P2 Pd1 P1 176.13(4) . . ?
C7 P1 C1 106.0(2) . . ?
C7 P1 C13 105.15(19) . . ?
C1 P1 C13 103.98(19) . . ?
C7 P1 Pd1 111.41(14) . . ?
C1 P1 Pd1 110.64(14) . . ?
C13 P1 Pd1 118.65(15) . . ?
C38 P2 C32 104.71(19) . . ?
C38 P2 C26 102.73(19) . . ?
C32 P2 C26 107.2(2) . . ?
C38 P2 Pd1 116.80(14) . . ?
C32 P2 Pd1 107.23(14) . . ?
C26 P2 Pd1 117.22(14) . . ?
C6 C1 C2 119.2(4) . . ?
C6 C1 P1 122.1(3) . . ?
C2 C1 P1 118.7(3) . . ?
C3 C2 C1 119.7(4) . . ?
C4 C3 C2 120.6(5) . . ?
C5 C4 C3 120.0(5) . . ?
C4 C5 C6 120.6(5) . . ?
C5 C6 C1 119.9(4) . . ?
C8 C7 C12 118.7(4) . . ?
C8 C7 P1 122.9(4) . . ?
C12 C7 P1 118.3(3) . . ?
C7 C8 C9 120.1(5) . . ?
C10 C9 C8 121.0(5) . . ?
C9 C10 C11 119.7(5) . . ?
C12 C11 C10 119.3(5) . . ?
C11 C12 C7 121.1(5) . . ?
C18 C13 C14 119.1(4) . . ?
C18 C13 P1 124.1(3) . . ?
C14 C13 P1 116.8(3) . . ?
C15 C14 C13 121.4(4) . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 N1 125.4(4) . . ?
C14 C15 N1 115.7(4) . . ?
C17 C16 C15 119.6(4) . . ?
C16 C17 C18 121.3(4) . . ?
C13 C18 C17 119.7(4) . . ?
O1 C19 N1 125.1(4) . . ?
O1 C19 N2 123.5(4) . . ?
N1 C19 N2 111.4(4) . . ?
C21 C20 C25 119.6(4) . . ?
C21 C20 N2 122.0(4) . . ?
C25 C20 N2 118.2(4) . . ?
C22 C21 C20 119.5(5) . . ?
C23 C22 C21 121.0(5) . . ?
C24 C23 C22 119.4(5) . . ?
C23 C24 C25 121.2(5) . . ?
C24 C25 C20 119.2(4) . . ?
C27 C26 C31 119.2(4) . . ?
C27 C26 P2 118.2(4) . . ?
C31 C26 P2 122.4(4) . . ?
C28 C27 C26 120.4(4) . . ?
C27 C28 C29 119.9(5) . . ?
C28 C29 C30 120.5(4) . . ?
C31 C30 C29 119.4(5) . . ?
C30 C31 C26 120.6(5) . . ?
C33 C32 C37 119.1(4) . . ?
C33 C32 P2 122.4(3) . . ?
C37 C32 P2 118.5(3) . . ?
C32 C33 C34 120.6(4) . . ?
C35 C34 C33 120.0(4) . . ?
C34 C35 C36 120.1(4) . . ?
C35 C36 C37 119.7(4) . . ?
C32 C37 C36 120.5(4) . . ?
C39 C38 C43 119.3(4) . . ?
C39 C38 P2 118.2(3) . . ?
C43 C38 P2 122.4(3) . . ?
C38 C39 C40 121.1(4) . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 N3 124.9(4) . . ?
C39 C40 N3 115.3(4) . . ?
C40 C41 C42 119.4(4) . . ?
C41 C42 C43 121.1(4) . . ?
C38 C43 C42 119.2(4) . . ?
O2 C44 N4 125.0(4) . . ?
O2 C44 N3 124.4(4) . . ?
N4 C44 N3 110.5(4) . . ?
C50 C45 C46 118.8(4) . . ?
C50 C45 N4 117.2(4) . . ?
C46 C45 N4 123.9(4) . . ?
C45 C46 C47 119.7(5) . . ?
C48 C47 C46 122.8(5) . . ?
C47 C48 C49 117.6(5) . . ?
C50 C49 C48 120.0(5) . . ?
C45 C50 C49 121.0(5) . . ?
C19 N1 C15 129.5(4) . . ?
C19 N2 C20 126.4(4) . . ?
C44 N3 C40 129.4(4) . . ?
C44 N4 C45 129.3(4) . . ?
O1S S1S C1S 106.9(2) . . ?
O1S S1S C2S 105.9(2) . . ?
C1S S1S C2S 96.3(3) . . ?
O2S S2S C4S 103.9(2) . . ?
O2S S2S C3S 106.3(2) . . ?
C4S S2S C3S 98.1(2) . . ?
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 Cl1 2.2978(11) . ?
Pd1 Cl2 2.3036(11) . ?
Pd1 P2 2.3268(12) . ?
Pd1 P1 2.3509(12) . ?
P1 C7 1.814(4) . ?
P1 C1 1.820(4) . ?
P1 C13 1.830(4) . ?
P2 C38 1.828(4) . ?
P2 C32 1.828(4) . ?
P2 C26 1.832(5) . ?
C1 C6 1.395(6) . ?
C1 C2 1.399(5) . ?
C2 C3 1.385(6) . ?
C3 C4 1.378(6) . ?
C4 C5 1.371(6) . ?
C5 C6 1.389(6) . ?
C7 C8 1.381(6) . ?
C7 C12 1.399(6) . ?
C8 C9 1.392(6) . ?
C9 C10 1.366(7) . ?
C10 C11 1.397(7) . ?
C11 C12 1.384(6) . ?
C13 C18 1.382(6) . ?
C13 C14 1.395(6) . ?
C14 C15 1.393(5) . ?
C15 C16 1.392(6) . ?
C15 N1 1.397(5) . ?
C16 C17 1.383(6) . ?
C17 C18 1.388(5) . ?
C19 O1 1.217(5) . ?
C19 N1 1.374(5) . ?
C19 N2 1.374(5) . ?
C20 C21 1.397(6) . ?
C20 C25 1.402(6) . ?
C20 N2 1.414(5) . ?
C21 C22 1.388(6) . ?
C22 C23 1.382(6) . ?
C23 C24 1.375(6) . ?
C24 C25 1.392(6) . ?
C26 C27 1.392(6) . ?
C26 C31 1.395(6) . ?
C27 C28 1.379(6) . ?
C28 C29 1.384(6) . ?
C29 C30 1.391(6) . ?
C30 C31 1.381(6) . ?
C32 C33 1.385(6) . ?
C32 C37 1.393(5) . ?
C33 C34 1.394(6) . ?
C34 C35 1.382(6) . ?
C35 C36 1.388(6) . ?
C36 C37 1.396(6) . ?
C38 C39 1.385(6) . ?
C38 C43 1.400(6) . ?
C39 C40 1.398(5) . ?
C40 C41 1.385(6) . ?
C40 N3 1.405(5) . ?
C41 C42 1.389(6) . ?
C42 C43 1.400(5) . ?
C44 O2 1.221(5) . ?
C44 N4 1.357(5) . ?
C44 N3 1.373(5) . ?
C45 C50 1.359(6) . ?
C45 C46 1.367(5) . ?
C45 N4 1.418(5) . ?
C46 C47 1.379(6) . ?
C47 C48 1.340(6) . ?
C48 C49 1.392(6) . ?
C49 C50 1.388(6) . ?
C1S S1S 1.785(5) . ?
C2S S1S 1.790(5) . ?
O1S S1S 1.507(3) . ?
C3S S2S 1.783(4) . ?
C4S S2S 1.775(5) . ?
O2S S2S 1.506(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1S 0.88 2.01 2.846(5) 158.8 .
N2 H2B O1S 0.88 2.18 2.962(4) 147.4 .
N3 H3B O2S 0.88 1.98 2.819(5) 159.5 .
N4 H4B O2S 0.88 2.00 2.836(4) 158.9 .
