#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/87/2228763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2228763
loop_
_publ_author_name
'Bon, Vladimir V.'
'Orysyk, Svitlana I.'
'Pekhnyo, Vasily I.'
_publ_section_title
;
 cis-(Pyridin-2-ylcarbonimidodithioato-κ²S,S')bis(triphenylphosphane-κP)palladium(II)
;
_journal_coeditor_code           IM2253
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m46
_journal_paper_doi               10.1107/S1600536810050518
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C6 H4 N2 S2) (C18 H15 P)2]'
_chemical_formula_moiety         'C42 H34 N2 P2 Pd S2'
_chemical_formula_sum            'C42 H34 N2 P2 Pd S2'
_chemical_formula_weight         799.17
_chemical_melting_point          558
_chemical_name_systematic
;
cis-(Pyridin-2-ylcarbonimidodithioato-
κ²S,S')bis(triphenylphosphane-κP)palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                102.6090(10)
_cell_angle_beta                 107.6720(10)
_cell_angle_gamma                108.5670(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9163(10)
_cell_length_b                   12.7235(12)
_cell_length_c                   15.7104(14)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.69
_cell_volume                     1847.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30024
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0225
_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)+(0.0192P)²+1.2908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                6811
_reflns_number_total             7568
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2253.cif
_cod_data_source_block           I
_cod_database_code               2228763
_cod_database_fobs_code          2228763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.261679(13) 0.490049(11) 0.242076(9) 0.01556(4) Uani d . 1 . .
S S1 0.40275(5) 0.68151(4) 0.35196(3) 0.02194(10) Uani d . 1 . .
S S2 0.44221(5) 0.56216(4) 0.19302(3) 0.02078(10) Uani d . 1 . .
P P1 0.10786(5) 0.47339(4) 0.31797(3) 0.01678(9) Uani d . 1 . .
P P2 0.15254(5) 0.30268(4) 0.12882(3) 0.01660(9) Uani d . 1 . .
N N1 0.61298(16) 0.78937(13) 0.29662(11) 0.0242(3) Uani d . 1 . .
N N2 0.79863(18) 0.93668(15) 0.43303(12) 0.0315(4) Uani d . 1 . .
C C1 0.50723(18) 0.69887(16) 0.28491(13) 0.0198(4) Uani d . 1 . .
C C2 0.6625(2) 0.89572(16) 0.37398(13) 0.0244(4) Uani d . 1 . .
C C3 0.8521(2) 1.03808(18) 0.50638(15) 0.0364(5) Uani d . 1 . .
H H3 0.9481 1.0677 0.5491 0.044 Uiso calc R 1 . .
C C4 0.7757(3) 1.10161(18) 0.52328(15) 0.0382(5) Uani d . 1 . .
H H4 0.8177 1.1726 0.5767 0.046 Uiso calc R 1 . .
C C5 0.6371(3) 1.06015(18) 0.46105(16) 0.0380(5) Uani d . 1 . .
H H5 0.5820 1.1026 0.4707 0.046 Uiso calc R 1 . .
C C6 0.5785(2) 0.95570(17) 0.38411(15) 0.0324(5) Uani d . 1 . .
H H6 0.4835 0.9260 0.3396 0.039 Uiso calc R 1 . .
C C7 0.21273(18) 0.52223(15) 0.44574(12) 0.0187(4) Uani d . 1 . .
C C8 0.2197(2) 0.61859(16) 0.51214(13) 0.0239(4) Uani d . 1 . .
H H8 0.1648 0.6604 0.4921 0.029 Uiso calc R 1 . .
C C9 0.3069(2) 0.65392(18) 0.60798(14) 0.0297(4) Uani d . 1 . .
H H9 0.3128 0.7209 0.6529 0.036 Uiso calc R 1 . .
C C10 0.3851(2) 0.59247(19) 0.63835(14) 0.0306(5) Uani d . 1 . .
H H10 0.4415 0.6152 0.7042 0.037 Uiso calc R 1 . .
C C11 0.3810(2) 0.4978(2) 0.57281(15) 0.0321(5) Uani d . 1 . .
H H11 0.4356 0.4560 0.5935 0.039 Uiso calc R 1 . .
C C12 0.2972(2) 0.46390(18) 0.47686(14) 0.0268(4) Uani d . 1 . .
H H12 0.2971 0.4004 0.4318 0.032 Uiso calc R 1 . .
C C13 -0.03915(19) 0.33285(15) 0.28912(13) 0.0208(4) Uani d . 1 . .
C C14 -0.0328(2) 0.25909(16) 0.34274(14) 0.0262(4) Uani d . 1 . .
H H14 0.0485 0.2836 0.3996 0.031 Uiso calc R 1 . .
C C15 -0.1447(2) 0.14992(18) 0.31339(16) 0.0367(5) Uani d . 1 . .
H H15 -0.1393 0.1002 0.3503 0.044 Uiso calc R 1 . .
C C16 -0.2634(2) 0.11321(19) 0.23120(17) 0.0405(6) Uani d . 1 . .
H H16 -0.3392 0.0383 0.2113 0.049 Uiso calc R 1 . .
C C17 -0.2717(2) 0.18551(19) 0.17795(16) 0.0376(5) Uani d . 1 . .
H H17 -0.3537 0.1603 0.1214 0.045 Uiso calc R 1 . .
C C18 -0.1609(2) 0.29515(17) 0.20653(14) 0.0277(4) Uani d . 1 . .
H H18 -0.1680 0.3448 0.1697 0.033 Uiso calc R 1 . .
C C19 0.01908(18) 0.57093(15) 0.29947(12) 0.0187(4) Uani d . 1 . .
C C20 -0.07535(19) 0.57915(17) 0.34150(14) 0.0250(4) Uani d . 1 . .
H H20 -0.0926 0.5343 0.3809 0.030 Uiso calc R 1 . .
C C21 -0.1439(2) 0.65267(18) 0.32576(15) 0.0285(4) Uani d . 1 . .
H H21 -0.2062 0.6592 0.3556 0.034 Uiso calc R 1 . .
C C22 -0.1218(2) 0.71635(17) 0.26679(14) 0.0285(4) Uani d . 1 . .
H H22 -0.1693 0.7661 0.2559 0.034 Uiso calc R 1 . .
C C23 -0.0304(2) 0.70755(17) 0.22360(13) 0.0259(4) Uani d . 1 . .
H H23 -0.0164 0.7503 0.1823 0.031 Uiso calc R 1 . .
C C24 0.04113(19) 0.63604(15) 0.24065(12) 0.0206(4) Uani d . 1 . .
H H24 0.1053 0.6316 0.2120 0.025 Uiso calc R 1 . .
C C25 0.25221(18) 0.26491(16) 0.06117(12) 0.0214(4) Uani d . 1 . .
C C26 0.2939(2) 0.17213(18) 0.06223(14) 0.0295(4) Uani d . 1 . .
H H26 0.2721 0.1261 0.1001 0.035 Uiso calc R 1 . .
C C27 0.3676(2) 0.1469(2) 0.00776(17) 0.0425(6) Uani d . 1 . .
H H27 0.3943 0.0828 0.0077 0.051 Uiso calc R 1 . .
C C28 0.4017(2) 0.2146(2) -0.04599(17) 0.0470(6) Uani d . 1 . .
H H28 0.4528 0.1975 -0.0824 0.056 Uiso calc R 1 . .
C C29 0.3620(2) 0.3075(2) -0.04720(15) 0.0408(6) Uani d . 1 . .
H H29 0.3865 0.3544 -0.0839 0.049 Uiso calc R 1 . .
C C30 0.2863(2) 0.33189(18) 0.00545(14) 0.0298(4) Uani d . 1 . .
H H30 0.2575 0.3946 0.0035 0.036 Uiso calc R 1 . .
C C31 0.12398(19) 0.19049(15) 0.18454(12) 0.0195(4) Uani d . 1 . .
C C32 0.2376(2) 0.21068(17) 0.26675(14) 0.0273(4) Uani d . 1 . .
H H32 0.3220 0.2806 0.2909 0.033 Uiso calc R 1 . .
C C33 0.2284(2) 0.12971(19) 0.31339(15) 0.0358(5) Uani d . 1 . .
H H33 0.3061 0.1440 0.3693 0.043 Uiso calc R 1 . .
C C34 0.1051(3) 0.02747(18) 0.27813(15) 0.0372(5) Uani d . 1 . .
H H34 0.0989 -0.0288 0.3094 0.045 Uiso calc R 1 . .
C C35 -0.0081(2) 0.00757(17) 0.19791(15) 0.0317(5) Uani d . 1 . .
H H35 -0.0925 -0.0622 0.1745 0.038 Uiso calc R 1 . .
C C36 0.0001(2) 0.08889(16) 0.15087(13) 0.0238(4) Uani d . 1 . .
H H36 -0.0788 0.0750 0.0959 0.029 Uiso calc R 1 . .
C C37 -0.01405(18) 0.27074(15) 0.03346(12) 0.0189(4) Uani d . 1 . .
C C38 -0.0635(2) 0.35919(17) 0.03277(13) 0.0255(4) Uani d . 1 . .
H H38 -0.0109 0.4344 0.0822 0.031 Uiso calc R 1 . .
C C39 -0.1891(2) 0.33812(19) -0.03965(15) 0.0330(5) Uani d . 1 . .
H H39 -0.2220 0.3988 -0.0395 0.040 Uiso calc R 1 . .
C C40 -0.2660(2) 0.2292(2) -0.11178(14) 0.0330(5) Uani d . 1 . .
H H40 -0.3526 0.2146 -0.1606 0.040 Uiso calc R 1 . .
C C41 -0.2168(2) 0.14114(19) -0.11288(14) 0.0321(5) Uani d . 1 . .
H H41 -0.2694 0.0664 -0.1628 0.038 Uiso calc R 1 . .
C C42 -0.0908(2) 0.16209(17) -0.04121(13) 0.0251(4) Uani d . 1 . .
H H42 -0.0566 0.1021 -0.0430 0.030 Uiso calc R 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Pd1 P1 . . 99.768(17) ?
P2 Pd1 S2 . . 96.202(17) ?
P1 Pd1 S2 . . 163.859(17) ?
P2 Pd1 S1 . . 171.187(17) ?
P1 Pd1 S1 . . 88.614(17) ?
S2 Pd1 S1 . . 75.557(17) ?
C1 S1 Pd1 . . 87.98(6) ?
C1 S2 Pd1 . . 88.45(6) ?
C19 P1 C7 . . 107.41(8) ?
C19 P1 C13 . . 102.38(8) ?
C7 P1 C13 . . 105.76(8) ?
C19 P1 Pd1 . . 110.53(6) ?
C7 P1 Pd1 . . 107.71(6) ?
C13 P1 Pd1 . . 122.17(6) ?
C37 P2 C31 . . 108.92(8) ?
C37 P2 C25 . . 101.60(8) ?
C31 P2 C25 . . 103.24(8) ?
C37 P2 Pd1 . . 115.41(6) ?
C31 P2 Pd1 . . 110.71(6) ?
C25 P2 Pd1 . . 115.92(6) ?
C1 N1 C2 . . 119.58(16) ?
C3 N2 C2 . . 117.30(19) ?
N1 C1 S2 . . 122.57(14) ?
N1 C1 S1 . . 129.67(14) ?
S2 C1 S1 . . 107.75(9) ?
N2 C2 C6 . . 122.92(18) ?
N2 C2 N1 . . 114.58(17) ?
C6 C2 N1 . . 122.40(17) ?
N2 C3 C4 . . 123.7(2) ?
N2 C3 H3 . . 118.2 ?
C4 C3 H3 . . 118.2 ?
C3 C4 C5 . . 118.5(2) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
C4 C5 C6 . . 119.4(2) ?
C4 C5 H5 . . 120.3 ?
C6 C5 H5 . . 120.3 ?
C5 C6 C2 . . 118.2(2) ?
C5 C6 H6 . . 120.9 ?
C2 C6 H6 . . 120.9 ?
C8 C7 C12 . . 118.79(17) ?
C8 C7 P1 . . 123.31(14) ?
C12 C7 P1 . . 117.77(14) ?
C7 C8 C9 . . 120.08(18) ?
C7 C8 H8 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
C10 C9 C8 . . 120.55(19) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 119.91(18) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C10 C11 C12 . . 119.90(19) ?
C10 C11 H11 . . 120.1 ?
C12 C11 H11 . . 120.1 ?
C11 C12 C7 . . 120.68(18) ?
C11 C12 H12 . . 119.7 ?
C7 C12 H12 . . 119.7 ?
C14 C13 C18 . . 118.55(17) ?
C14 C13 P1 . . 123.23(14) ?
C18 C13 P1 . . 118.14(14) ?
C15 C14 C13 . . 120.31(19) ?
C15 C14 H14 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
C16 C15 C14 . . 120.5(2) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C17 C16 C15 . . 119.82(19) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C18 . . 120.3(2) ?
C16 C17 H17 . . 119.8 ?
C18 C17 H17 . . 119.8 ?
C17 C18 C13 . . 120.42(19) ?
C17 C18 H18 . . 119.8 ?
C13 C18 H18 . . 119.8 ?
C24 C19 C20 . . 118.93(16) ?
C24 C19 P1 . . 120.20(14) ?
C20 C19 P1 . . 120.84(14) ?
C21 C20 C19 . . 120.29(18) ?
C21 C20 H20 . . 119.9 ?
C19 C20 H20 . . 119.9 ?
C22 C21 C20 . . 120.26(19) ?
C22 C21 H21 . . 119.9 ?
C20 C21 H21 . . 119.9 ?
C21 C22 C23 . . 120.00(18) ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C22 C23 C24 . . 120.09(18) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C23 C24 C19 . . 120.40(17) ?
C23 C24 H24 . . 119.8 ?
C19 C24 H24 . . 119.8 ?
C26 C25 C30 . . 118.96(18) ?
C26 C25 P2 . . 123.02(15) ?
C30 C25 P2 . . 118.02(15) ?
C27 C26 C25 . . 120.1(2) ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C28 C27 C26 . . 120.2(2) ?
C28 C27 H27 . . 119.9 ?
C26 C27 H27 . . 119.9 ?
C27 C28 C29 . . 120.4(2) ?
C27 C28 H28 . . 119.8 ?
C29 C28 H28 . . 119.8 ?
C28 C29 C30 . . 119.8(2) ?
C28 C29 H29 . . 120.1 ?
C30 C29 H29 . . 120.1 ?
C29 C30 C25 . . 120.6(2) ?
C29 C30 H30 . . 119.7 ?
C25 C30 H30 . . 119.7 ?
C36 C31 C32 . . 119.22(17) ?
C36 C31 P2 . . 124.91(14) ?
C32 C31 P2 . . 115.87(14) ?
C33 C32 C31 . . 120.60(19) ?
C33 C32 H32 . . 119.7 ?
C31 C32 H32 . . 119.7 ?
C32 C33 C34 . . 119.70(19) ?
C32 C33 H33 . . 120.2 ?
C34 C33 H33 . . 120.2 ?
C35 C34 C33 . . 120.12(19) ?
C35 C34 H34 . . 119.9 ?
C33 C34 H34 . . 119.9 ?
C34 C35 C36 . . 120.54(19) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C31 C36 C35 . . 119.81(18) ?
C31 C36 H36 . . 120.1 ?
C35 C36 H36 . . 120.1 ?
C38 C37 C42 . . 118.81(17) ?
C38 C37 P2 . . 119.11(14) ?
C42 C37 P2 . . 122.02(14) ?
C39 C38 C37 . . 120.48(18) ?
C39 C38 H38 . . 119.8 ?
C37 C38 H38 . . 119.8 ?
C40 C39 C38 . . 120.16(19) ?
C40 C39 H39 . . 119.9 ?
C38 C39 H39 . . 119.9 ?
C39 C40 C41 . . 119.96(18) ?
C39 C40 H40 . . 120.0 ?
C41 C40 H40 . . 120.0 ?
C40 C41 C42 . . 120.11(19) ?
C40 C41 H41 . . 119.9 ?
C42 C41 H41 . . 119.9 ?
C41 C42 C37 . . 120.44(18) ?
C41 C42 H42 . . 119.8 ?
C37 C42 H42 . . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 P2 . 2.3067(5) ?
Pd1 P1 . 2.3206(5) ?
Pd1 S2 . 2.3236(5) ?
Pd1 S1 . 2.3339(5) ?
S1 C1 . 1.7691(19) ?
S2 C1 . 1.7632(18) ?
P1 C19 . 1.8212(18) ?
P1 C7 . 1.8257(17) ?
P1 C13 . 1.8318(18) ?
P2 C37 . 1.8237(18) ?
P2 C31 . 1.8246(18) ?
P2 C25 . 1.8320(19) ?
N1 C1 . 1.275(2) ?
N1 C2 . 1.421(2) ?
N2 C3 . 1.340(3) ?
N2 C2 . 1.342(2) ?
C2 C6 . 1.389(3) ?
C3 C4 . 1.375(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.375(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.387(3) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.390(3) ?
C7 C12 . 1.400(3) ?
C8 C9 . 1.392(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.381(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.382(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.387(3) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.395(3) ?
C13 C18 . 1.399(3) ?
C14 C15 . 1.390(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.378(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.377(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.390(3) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C24 . 1.393(2) ?
C19 C20 . 1.400(3) ?
C20 C21 . 1.389(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.383(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.385(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.393(3) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 C26 . 1.395(3) ?
C25 C30 . 1.397(3) ?
C26 C27 . 1.394(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.378(4) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.384(4) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.389(3) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C36 . 1.391(2) ?
C31 C32 . 1.397(3) ?
C32 C33 . 1.385(3) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.388(3) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.377(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.393(3) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C37 C38 . 1.395(3) ?
C37 C42 . 1.395(2) ?
C38 C39 . 1.390(3) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.380(3) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.388(3) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.388(3) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C15 H15 Cg1 1_445 0.95 2.73 3.4991(3) 139
C20 H20 Cg2 2_566 0.95 2.93 3.7152(2) 141
C9 H9 Cg3 2_566 0.95 2.70 3.4657(2) 138
C4 H4 Cg4 2_676 0.95 2.72 3.5712(2) 150
C35 H35 Cg5 2_555 0.95 2.98 3.7681(2) 141
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 Pd1 S1 C1 . . . . -173.50(6) ?
S2 Pd1 S1 C1 . . . . 3.32(6) ?
P2 Pd1 S2 C1 . . . . 179.85(6) ?
P1 Pd1 S2 C1 . . . . 8.20(9) ?
S1 Pd1 S2 C1 . . . . -3.33(6) ?
P2 Pd1 P1 C19 . . . . -114.37(6) ?
S2 Pd1 P1 C19 . . . . 57.20(9) ?
S1 Pd1 P1 C19 . . . . 68.37(6) ?
P2 Pd1 P1 C7 . . . . 128.56(6) ?
S2 Pd1 P1 C7 . . . . -59.86(9) ?
S1 Pd1 P1 C7 . . . . -48.70(6) ?
P2 Pd1 P1 C13 . . . . 6.03(7) ?
S2 Pd1 P1 C13 . . . . 177.61(8) ?
S1 Pd1 P1 C13 . . . . -171.23(7) ?
P1 Pd1 P2 C37 . . . . 70.58(6) ?
S2 Pd1 P2 C37 . . . . -107.07(6) ?
P1 Pd1 P2 C31 . . . . -53.70(6) ?
S2 Pd1 P2 C31 . . . . 128.65(6) ?
P1 Pd1 P2 C25 . . . . -170.83(7) ?
S2 Pd1 P2 C25 . . . . 11.52(7) ?
C2 N1 C1 S2 . . . . -178.05(14) ?
C2 N1 C1 S1 . . . . 0.8(3) ?
Pd1 S2 C1 N1 . . . . -176.49(15) ?
Pd1 S2 C1 S1 . . . . 4.46(8) ?
Pd1 S1 C1 N1 . . . . 176.59(17) ?
Pd1 S1 C1 S2 . . . . -4.44(8) ?
C3 N2 C2 C6 . . . . 2.3(3) ?
C3 N2 C2 N1 . . . . 178.74(17) ?
C1 N1 C2 N2 . . . . 123.01(19) ?
C1 N1 C2 C6 . . . . -60.6(3) ?
C2 N2 C3 C4 . . . . -0.6(3) ?
N2 C3 C4 C5 . . . . -0.9(3) ?
C3 C4 C5 C6 . . . . 0.6(3) ?
C4 C5 C6 C2 . . . . 1.1(3) ?
N2 C2 C6 C5 . . . . -2.6(3) ?
N1 C2 C6 C5 . . . . -178.74(18) ?
C19 P1 C7 C8 . . . . -0.90(18) ?
C13 P1 C7 C8 . . . . -109.69(16) ?
Pd1 P1 C7 C8 . . . . 118.17(15) ?
C19 P1 C7 C12 . . . . -176.58(14) ?
C13 P1 C7 C12 . . . . 74.64(16) ?
Pd1 P1 C7 C12 . . . . -57.50(15) ?
C12 C7 C8 C9 . . . . -1.5(3) ?
P1 C7 C8 C9 . . . . -177.10(14) ?
C7 C8 C9 C10 . . . . -1.3(3) ?
C8 C9 C10 C11 . . . . 2.5(3) ?
C9 C10 C11 C12 . . . . -0.8(3) ?
C10 C11 C12 C7 . . . . -2.1(3) ?
C8 C7 C12 C11 . . . . 3.2(3) ?
P1 C7 C12 C11 . . . . 179.03(15) ?
C19 P1 C13 C14 . . . . -137.46(16) ?
C7 P1 C13 C14 . . . . -25.11(18) ?
Pd1 P1 C13 C14 . . . . 98.32(16) ?
C19 P1 C13 C18 . . . . 45.87(16) ?
C7 P1 C13 C18 . . . . 158.23(15) ?
Pd1 P1 C13 C18 . . . . -78.34(16) ?
C18 C13 C14 C15 . . . . 0.9(3) ?
P1 C13 C14 C15 . . . . -175.73(15) ?
C13 C14 C15 C16 . . . . -0.1(3) ?
C14 C15 C16 C17 . . . . -0.4(3) ?
C15 C16 C17 C18 . . . . 0.2(3) ?
C16 C17 C18 C13 . . . . 0.6(3) ?
C14 C13 C18 C17 . . . . -1.2(3) ?
P1 C13 C18 C17 . . . . 175.65(16) ?
C7 P1 C19 C24 . . . . 121.46(15) ?
C13 P1 C19 C24 . . . . -127.42(15) ?
Pd1 P1 C19 C24 . . . . 4.21(16) ?
C7 P1 C19 C20 . . . . -60.49(16) ?
C13 P1 C19 C20 . . . . 50.63(16) ?
Pd1 P1 C19 C20 . . . . -177.74(13) ?
C24 C19 C20 C21 . . . . -1.0(3) ?
P1 C19 C20 C21 . . . . -179.10(15) ?
C19 C20 C21 C22 . . . . 1.4(3) ?
C20 C21 C22 C23 . . . . -0.4(3) ?
C21 C22 C23 C24 . . . . -1.0(3) ?
C22 C23 C24 C19 . . . . 1.4(3) ?
C20 C19 C24 C23 . . . . -0.4(3) ?
P1 C19 C24 C23 . . . . 177.72(14) ?
C37 P2 C25 C26 . . . . -115.11(16) ?
C31 P2 C25 C26 . . . . -2.26(17) ?
Pd1 P2 C25 C26 . . . . 118.96(14) ?
C37 P2 C25 C30 . . . . 64.24(15) ?
C31 P2 C25 C30 . . . . 177.10(14) ?
Pd1 P2 C25 C30 . . . . -61.69(15) ?
C30 C25 C26 C27 . . . . -0.4(3) ?
P2 C25 C26 C27 . . . . 178.91(15) ?
C25 C26 C27 C28 . . . . 1.2(3) ?
C26 C27 C28 C29 . . . . -0.7(3) ?
C27 C28 C29 C30 . . . . -0.5(3) ?
C28 C29 C30 C25 . . . . 1.3(3) ?
C26 C25 C30 C29 . . . . -0.8(3) ?
P2 C25 C30 C29 . . . . 179.85(15) ?
C37 P2 C31 C36 . . . . 8.05(19) ?
C25 P2 C31 C36 . . . . -99.36(17) ?
Pd1 P2 C31 C36 . . . . 135.96(15) ?
C37 P2 C31 C32 . . . . -172.34(14) ?
C25 P2 C31 C32 . . . . 80.26(15) ?
Pd1 P2 C31 C32 . . . . -44.43(16) ?
C36 C31 C32 C33 . . . . 1.2(3) ?
P2 C31 C32 C33 . . . . -178.47(16) ?
C31 C32 C33 C34 . . . . 0.0(3) ?
C32 C33 C34 C35 . . . . -0.9(3) ?
C33 C34 C35 C36 . . . . 0.6(3) ?
C32 C31 C36 C35 . . . . -1.5(3) ?
P2 C31 C36 C35 . . . . 178.10(15) ?
C34 C35 C36 C31 . . . . 0.6(3) ?
C31 P2 C37 C38 . . . . 126.65(15) ?
C25 P2 C37 C38 . . . . -124.84(15) ?
Pd1 P2 C37 C38 . . . . 1.44(17) ?
C31 P2 C37 C42 . . . . -56.15(17) ?
C25 P2 C37 C42 . . . . 52.37(17) ?
Pd1 P2 C37 C42 . . . . 178.64(13) ?
C42 C37 C38 C39 . . . . 1.8(3) ?
P2 C37 C38 C39 . . . . 179.09(16) ?
C37 C38 C39 C40 . . . . -0.1(3) ?
C38 C39 C40 C41 . . . . -1.0(3) ?
C39 C40 C41 C42 . . . . 0.4(3) ?
C40 C41 C42 C37 . . . . 1.3(3) ?
C38 C37 C42 C41 . . . . -2.4(3) ?
P2 C37 C42 C41 . . . . -179.61(15) ?
