#------------------------------------------------------------------------------
#$Date: 2022-11-12 02:03:15 +0200 (Sat, 12 Nov 2022) $
#$Revision: 279239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711752.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_7711752
loop_
_publ_author_name
'Hogarth, Graeme'
'Al-Jibori, Subhi A.'
'Al-Janabi, Ahmed'
'Irzoqi, Ahmed A.'
'Basak-Modi, Sucharita'
'Orton, Georgia'
'Ghosh, Shishir'
'Wagner, Christoph'
'Abdullah, Ali I. A.'
_publ_section_title
;
 Palladium(II) ortho-cyano-aminothiophenolate (ocap) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02681C
_journal_year                    2022
_chemical_formula_moiety         'C35 H32 N2 P2 Pd S'
_chemical_formula_sum            'C35 H32 N2 P2 Pd S'
_chemical_formula_weight         681.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-06-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.516(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2842(16)
_cell_length_b                   14.4067(8)
_cell_length_c                   15.4064(12)
_cell_measurement_reflns_used    5825
_cell_measurement_temperature    230
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      1.96
_cell_volume                     3095.1(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
 87 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_av_unetI/netI     0.1674
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16457
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.957
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           35
_diffrn_source_power             1.750
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_correction_T_min  0.8175
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_crystal_colour            'red brown'
_exptl_crystal_colour_modifier   red
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2964
_reflns_number_total             6342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02681c2.cif
_cod_data_source_block           ipds4358
_cod_database_code               7711752
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.757
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3233(6) 0.0735(6) 0.1779(5) 0.0452(19) Uani 1 1 d . . . . .
C2 C 0.2898(6) 0.0632(6) 0.2565(5) 0.0453(18) Uani 1 1 d . . . . .
C3 C 0.2680(7) -0.0244(6) 0.2828(5) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.2427 -0.0313 0.3346 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2824(7) -0.1030(6) 0.2345(5) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.2690 -0.1628 0.2547 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3164(6) -0.0941(6) 0.1564(5) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.3352(6) -0.0058(5) 0.1296(5) 0.0446(18) Uani 1 1 d . . . . .
H6 H 0.3572 0.0011 0.0760 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2205(7) 0.1392(6) 0.3608(6) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.3347(8) -0.1794(6) 0.1056(6) 0.065(3) Uani 1 1 d . . . . .
H8A H 0.3168 -0.2349 0.1351 0.078 Uiso 1 1 calc R U . . .
H8B H 0.2961 -0.1762 0.0448 0.078 Uiso 1 1 calc R U . . .
H8C H 0.4028 -0.1825 0.1041 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3804(6) 0.2800(6) 0.4999(5) 0.053(2) Uani 1 1 d . . . . .
C10 C 0.4744(7) 0.2509(7) 0.5181(6) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.5122 0.2588 0.4750 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5132(9) 0.2109(8) 0.5976(7) 0.088(3) Uani 1 1 d . . . . .
H11 H 0.5785 0.1918 0.6099 0.105 Uiso 1 1 calc R U . . .
C12 C 0.4595(13) 0.1978(8) 0.6599(7) 0.106(5) Uani 1 1 d . . . . .
H12 H 0.4874 0.1699 0.7153 0.127 Uiso 1 1 calc R U . . .
C13 C 0.3665(11) 0.2245(10) 0.6427(6) 0.097(4) Uani 1 1 d . . . . .
H13 H 0.3288 0.2142 0.6856 0.116 Uiso 1 1 calc R U . . .
C14 C 0.3258(8) 0.2674(8) 0.5618(5) 0.082(3) Uani 1 1 d . . . . .
H14 H 0.2609 0.2875 0.5500 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2200(6) 0.3939(6) 0.3999(5) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.1371(6) 0.3586(6) 0.3447(5) 0.0466(19) Uani 1 1 d . . . . .
H16 H 0.1420 0.3072 0.3073 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0465(6) 0.3974(6) 0.3431(6) 0.054(2) Uani 1 1 d . . . . .
H17 H -0.0095 0.3736 0.3046 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0411(8) 0.4710(7) 0.3989(6) 0.071(3) Uani 1 1 d . . . . .
H18 H -0.0197 0.4978 0.3986 0.085 Uiso 1 1 calc R U . . .
C19 C 0.1213(8) 0.5068(7) 0.4552(6) 0.070(3) Uani 1 1 d . . . . .
H19 H 0.1157 0.5581 0.4924 0.083 Uiso 1 1 calc R U . . .
C20 C 0.2100(7) 0.4674(6) 0.4571(5) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.2649 0.4903 0.4977 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4201(6) 0.4436(6) 0.4219(5) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.4113 0.4735 0.4775 0.064 Uiso 1 1 calc R U . . .
H21B H 0.4860 0.4183 0.4336 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4117(7) 0.5193(6) 0.3495(5) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.3438 0.5385 0.3302 0.072 Uiso 1 1 calc R U . . .
H22B H 0.4494 0.5743 0.3747 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4478(7) 0.4843(6) 0.2692(5) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.5121 0.4566 0.2905 0.068 Uiso 1 1 calc R U . . .
H23B H 0.4553 0.5382 0.2314 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4326(6) 0.3847(5) 0.1096(5) 0.0434(18) Uani 1 1 d . . . . .
C25 C 0.5268(7) 0.3528(6) 0.1273(6) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.5586 0.3378 0.1864 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5740(7) 0.3430(7) 0.0583(7) 0.066(3) Uani 1 1 d . . . . .
H26 H 0.6390 0.3232 0.0702 0.079 Uiso 1 1 calc R U . . .
C27 C 0.5271(8) 0.3618(7) -0.0275(7) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.5591 0.3529 -0.0748 0.086 Uiso 1 1 calc R U . . .
C28 C 0.4360(7) 0.3929(7) -0.0450(6) 0.064(2) Uani 1 1 d . . . . .
H28 H 0.4050 0.4068 -0.1046 0.076 Uiso 1 1 calc R U . . .
C29 C 0.3863(7) 0.4050(6) 0.0232(5) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.3220 0.4268 0.0103 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2610(6) 0.4601(6) 0.1580(5) 0.0435(18) Uani 1 1 d . . . . .
C31 C 0.2557(6) 0.5552(6) 0.1417(6) 0.054(2) Uani 1 1 d . . . . .
H31 H 0.3131 0.5906 0.1508 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1676(7) 0.5997(7) 0.1123(7) 0.067(3) Uani 1 1 d . . . . .
H32 H 0.1656 0.6646 0.1015 0.080 Uiso 1 1 calc R U . . .
C33 C 0.0850(7) 0.5506(7) 0.0992(6) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.0250 0.5810 0.0803 0.076 Uiso 1 1 calc R U . . .
C34 C 0.0884(6) 0.4566(7) 0.1135(6) 0.061(2) Uani 1 1 d . . . . .
H34 H 0.0301 0.4227 0.1045 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1739(6) 0.4096(6) 0.1407(5) 0.0490(19) Uani 1 1 d . . . . .
H35 H 0.1743 0.3441 0.1476 0.059 Uiso 1 1 calc R U . . .
N1 N 0.2836(5) 0.1446(4) 0.3082(4) 0.0420(16) Uani 1 1 d . . . . .
N2 N 0.1672(6) 0.1345(6) 0.4073(5) 0.071(2) Uani 1 1 d . . . . .
P4 P 0.33639(16) 0.34715(15) 0.39719(12) 0.0434(5) Uani 1 1 d . . . . .
P5 P 0.37162(15) 0.39948(14) 0.20136(12) 0.0411(5) Uani 1 1 d . . . . .
S S 0.35200(15) 0.18486(14) 0.14314(12) 0.0438(5) Uani 1 1 d . . . . .
Pd Pd 0.33633(5) 0.26832(4) 0.26756(4) 0.03849(15) 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 7 1 0.0430
-1 -7 -1 0.0300
-4 1 0 0.1840
1 0 0 0.1810
1 1 -7 0.0220
-1 -1 8 0.0610
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
C2 C1 S 120.1(6) . . ?
C6 C1 C2 118.5(7) . . ?
C6 C1 S 121.3(5) . . ?
C1 C2 N1 117.8(6) . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 N1 122.8(6) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(7) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C8 120.2(8) . . ?
C6 C5 C4 117.9(7) . . ?
C6 C5 C8 121.9(7) . . ?
C1 C6 H6 118.6 . . ?
C5 C6 C1 122.8(7) . . ?
C5 C6 H6 118.6 . . ?
N2 C7 N1 179.0(10) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P4 118.1(6) . . ?
C14 C9 C10 119.7(8) . . ?
C14 C9 P4 121.8(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(9) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(11) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(10) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(10) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 119.3(10) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C20 117.9(8) . . ?
C16 C15 P4 121.0(6) . . ?
C20 C15 P4 121.1(7) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(7) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.1(9) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.0(10) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(8) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.9(9) . . ?
C19 C20 H20 119.5 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C22 C21 P4 116.3(6) . . ?
P4 C21 H21A 108.2 . . ?
P4 C21 H21B 108.2 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.5(7) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C22 C23 P5 115.1(6) . . ?
H23A C23 H23B 107.5 . . ?
P5 C23 H23A 108.5 . . ?
P5 C23 H23B 108.5 . . ?
C25 C24 P5 119.3(6) . . ?
C29 C24 C25 119.9(7) . . ?
C29 C24 P5 120.8(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(8) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(9) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(8) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(9) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 118.8(8) . . ?
C24 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C35 117.4(8) . . ?
C31 C30 P5 123.5(7) . . ?
C35 C30 P5 119.0(6) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.3(8) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(9) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(9) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(9) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 H35 120.4 . . ?
C34 C35 C30 119.3(8) . . ?
C34 C35 H35 120.4 . . ?
C2 N1 Pd 117.7(4) . . ?
C7 N1 C2 114.8(6) . . ?
C7 N1 Pd 124.5(5) . . ?
C9 P4 Pd 115.0(3) . . ?
C15 P4 C9 108.7(3) . . ?
C15 P4 C21 106.1(4) . . ?
C15 P4 Pd 112.2(3) . . ?
C21 P4 C9 97.7(4) . . ?
C21 P4 Pd 115.9(2) . . ?
C23 P5 C24 101.4(4) . . ?
C23 P5 Pd 118.0(3) . . ?
C24 P5 Pd 116.3(3) . . ?
C30 P5 C23 104.8(4) . . ?
C30 P5 C24 107.2(3) . . ?
C30 P5 Pd 108.0(3) . . ?
C1 S Pd 98.7(2) . . ?
N1 Pd P4 95.36(16) . . ?
N1 Pd P5 169.5(2) . . ?
N1 Pd S 84.89(15) . . ?
P4 Pd S 174.27(9) . . ?
P5 Pd P4 91.20(7) . . ?
P5 Pd S 89.40(7) . . ?
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
C1 C2 1.404(9) . ?
C1 C6 1.394(11) . ?
C1 S 1.768(8) . ?
C2 C3 1.381(11) . ?
C2 N1 1.432(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(10) . ?
C5 C6 1.381(11) . ?
C5 C8 1.509(12) . ?
C6 H6 0.9500 . ?
C7 N1 1.339(10) . ?
C7 N2 1.155(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.376(12) . ?
C9 C14 1.370(11) . ?
C9 P4 1.845(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.353(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(11) . ?
C15 C20 1.405(11) . ?
C15 P4 1.802(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(13) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.546(12) . ?
C21 P4 1.819(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.525(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 P5 1.811(9) . ?
C24 C25 1.393(12) . ?
C24 C29 1.384(11) . ?
C24 P5 1.826(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.346(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(11) . ?
C30 C35 1.415(11) . ?
C30 P5 1.802(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.353(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(12) . ?
C35 H35 0.9500 . ?
N1 Pd 2.083(6) . ?
P4 Pd 2.2974(19) . ?
P5 Pd 2.256(2) . ?
S Pd 2.3142(18) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 2.6(13) . . . . ?
C1 C2 N1 C7 156.0(8) . . . . ?
C1 C2 N1 Pd -5.3(10) . . . . ?
C2 C1 C6 C5 -0.7(13) . . . . ?
C2 C1 S Pd 7.4(7) . . . . ?
C2 C3 C4 C5 -2.1(14) . . . . ?
C3 C2 N1 C7 -26.7(12) . . . . ?
C3 C2 N1 Pd 172.0(7) . . . . ?
C3 C4 C5 C6 0.2(13) . . . . ?
C3 C4 C5 C8 178.2(9) . . . . ?
C4 C5 C6 C1 1.2(13) . . . . ?
C6 C1 C2 C3 -1.2(12) . . . . ?
C6 C1 C2 N1 176.2(8) . . . . ?
C6 C1 S Pd -171.2(7) . . . . ?
C8 C5 C6 C1 -176.8(9) . . . . ?
C9 C10 C11 C12 0.9(16) . . . . ?
C10 C9 C14 C13 -0.3(15) . . . . ?
C10 C9 P4 C15 -169.7(7) . . . . ?
C10 C9 P4 C21 -59.7(8) . . . . ?
C10 C9 P4 Pd 63.6(8) . . . . ?
C10 C11 C12 C13 0.2(19) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C9 1.4(19) . . . . ?
C14 C9 C10 C11 -0.9(15) . . . . ?
C14 C9 P4 C15 3.3(9) . . . . ?
C14 C9 P4 C21 113.3(9) . . . . ?
C14 C9 P4 Pd -123.5(8) . . . . ?
C15 C16 C17 C18 -1.0(12) . . . . ?
C16 C15 C20 C19 -3.4(12) . . . . ?
C16 C15 P4 C9 -108.2(7) . . . . ?
C16 C15 P4 C21 147.6(6) . . . . ?
C16 C15 P4 Pd 20.1(7) . . . . ?
C16 C17 C18 C19 0.1(14) . . . . ?
C17 C18 C19 C20 -0.9(15) . . . . ?
C18 C19 C20 C15 2.6(14) . . . . ?
C20 C15 C16 C17 2.6(12) . . . . ?
C20 C15 P4 C9 72.3(7) . . . . ?
C20 C15 P4 C21 -31.9(7) . . . . ?
C20 C15 P4 Pd -159.4(6) . . . . ?
C21 C22 C23 P5 71.2(9) . . . . ?
C22 C21 P4 C9 178.1(6) . . . . ?
C22 C21 P4 C15 -69.8(7) . . . . ?
C22 C21 P4 Pd 55.4(7) . . . . ?
C22 C23 P5 C24 174.9(7) . . . . ?
C22 C23 P5 C30 63.4(7) . . . . ?
C22 C23 P5 Pd -56.8(8) . . . . ?
C24 C25 C26 C27 -2.1(14) . . . . ?
C25 C24 C29 C28 -0.1(13) . . . . ?
C25 C24 P5 C23 60.5(8) . . . . ?
C25 C24 P5 C30 170.1(7) . . . . ?
C25 C24 P5 Pd -68.9(7) . . . . ?
C25 C26 C27 C28 2.2(16) . . . . ?
C26 C27 C28 C29 -1.3(16) . . . . ?
C27 C28 C29 C24 0.2(14) . . . . ?
C29 C24 C25 C26 1.0(13) . . . . ?
C29 C24 P5 C23 -119.4(8) . . . . ?
C29 C24 P5 C30 -9.8(8) . . . . ?
C29 C24 P5 Pd 111.2(7) . . . . ?
C30 C31 C32 C33 0.2(14) . . . . ?
C31 C30 C35 C34 -3.5(11) . . . . ?
C31 C30 P5 C23 29.7(7) . . . . ?
C31 C30 P5 C24 -77.5(7) . . . . ?
C31 C30 P5 Pd 156.4(6) . . . . ?
C31 C32 C33 C34 -1.1(14) . . . . ?
C32 C33 C34 C35 -0.3(14) . . . . ?
C33 C34 C35 C30 2.7(13) . . . . ?
C35 C30 C31 C32 2.1(11) . . . . ?
C35 C30 P5 C23 -149.1(6) . . . . ?
C35 C30 P5 C24 103.7(6) . . . . ?
C35 C30 P5 Pd -22.4(6) . . . . ?
N1 C2 C3 C4 -174.6(8) . . . . ?
P4 C9 C10 C11 172.3(8) . . . . ?
P4 C9 C14 C13 -173.2(9) . . . . ?
P4 C15 C16 C17 -176.8(6) . . . . ?
P4 C15 C20 C19 176.0(7) . . . . ?
P4 C21 C22 C23 -71.8(9) . . . . ?
P5 C24 C25 C26 -178.9(7) . . . . ?
P5 C24 C29 C28 179.8(7) . . . . ?
P5 C30 C31 C32 -176.7(7) . . . . ?
P5 C30 C35 C34 175.4(6) . . . . ?
S C1 C2 C3 -179.8(7) . . . . ?
S C1 C2 N1 -2.4(10) . . . . ?
S C1 C6 C5 177.9(7) . . . . ?
