#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:52:28 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061442.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_7061442
loop_
_publ_author_name
'Rodríguez-Álvarez, Aurora'
'González-Espinoza, Cristina E.'
'Martínez-De-León, Carla Gabriela'
'Carrillo-Tripp, Mauricio'
'Hô, Minhhuy'
'Grévy, Jean-Michel'
_publ_section_title
;
 Experimental and theoretical insights into the trans influence of
 organo-sulfur and -selenium ligands in 5,6-membered palladium(ii)
 cationic pincer complexes based on iminophosphoranes
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9344
_journal_page_last               9356
_journal_paper_doi               10.1039/D2NJ00924B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C31 H26 Cl N P Pd S Se, Cl3 Pd, C H Cl3'
_chemical_formula_sum            'C32 H27 Cl7 N P Pd2 S Se'
_chemical_formula_weight         1028.48
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-02-09
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-10 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.9613(6)
_cell_length_b                   15.9613(6)
_cell_length_c                   25.1755(10)
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      28.1960
_cell_measurement_theta_min      2.9350
_cell_volume                     5554.5(4)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details
;      
 #__ type_ start__ end____ width___ exp.time_ 1 omega -51.00 78.00 1.0000 13.2250 omega____ theta____ kappa____ phi______ frames - 15.2374 0.0000 -150.0000 129 
 #__ type_ start__ end____ width___ exp.time_ 2 omega -66.00 2.00 1.0000 13.2250 omega____ theta____ kappa____ phi______ frames - -16.0187 -38.0000 150.0000 68 
 #__ type_ start__ end____ width___ exp.time_ 3 omega -33.00 9.00 1.0000 13.2250 omega____ theta____ kappa____ phi______ frames - -16.0187 57.0000 -60.0000 42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0229262000
_diffrn_orient_matrix_UB_12      0.0070659000
_diffrn_orient_matrix_UB_13      -0.0251001000
_diffrn_orient_matrix_UB_21      0.0228620000
_diffrn_orient_matrix_UB_22      0.0507818000
_diffrn_orient_matrix_UB_23      0.0035693000
_diffrn_orient_matrix_UB_31      0.0398190000
_diffrn_orient_matrix_UB_32      -0.0001526000
_diffrn_orient_matrix_UB_33      0.0123553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28648
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.104
_diffrn_reflns_theta_min         2.677
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       block
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 2872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0279P)²+4.5882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                7587
_reflns_number_total             8831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00924b2.cif
_cod_data_source_block           pbseph
_cod_depositor_comments
'Adding full bibliography for 7061439--7061443.cif.'
_cod_original_cell_volume        5554.5(5)
_cod_database_code               7061442
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H S Se Cl B F P N Pd'
_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   0.698
_shelx_estimated_absorpt_t_min   0.564
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32A-Cl5A = C32A-Cl6A = C32A-Cl7A = C32-Cl5B = C32-Cl6B = C32-Cl7B
 1.75 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl5A \\sim Cl6A \\sim Cl7A \\sim C32A \\sim Cl5B \\sim Cl6B \\sim Cl7B \\sim
C32: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl5B)=Sof(Cl6B)=Sof(Cl7B)=Sof(C32)=Sof(H32)=1-FVAR(1)
 Sof(Cl5A)=Sof(Cl6A)=Sof(Cl7A)=Sof(C32A)=Sof(H32A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C32A(H32A), C32(H32)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
Pd1 Pd 0.89825(4) 0.47085(3) 0.57963(2) 0.02211(11) Uani 1 1 d . . . . .
Se1 Se 0.72897(5) 0.41008(4) 0.56695(3) 0.02642(15) Uani 1 1 d . . . . .
Cl1 Cl 0.86833(14) 0.32177(11) 0.60793(7) 0.0359(4) Uani 1 1 d . . . . .
S1 S 1.06482(12) 0.54905(12) 0.58987(6) 0.0267(3) Uani 1 1 d . . . . .
P1 P 1.00489(11) 0.66685(11) 0.51027(6) 0.0200(3) Uani 1 1 d . . . . .
N1 N 0.9158(4) 0.5967(3) 0.5492(2) 0.0223(11) Uani 1 1 d . . . . .
C1 C 1.1042(6) 0.4719(5) 0.6196(3) 0.043(2) Uani 1 1 d . . . . .
H1A H 1.089430 0.465215 0.657682 0.065 Uiso 1 1 calc GR . . . .
H1B H 1.174131 0.500474 0.614580 0.065 Uiso 1 1 calc GR . . . .
H1C H 1.070509 0.408021 0.602755 0.065 Uiso 1 1 calc GR . . . .
C2 C 1.0921(4) 0.5504(4) 0.5216(2) 0.0239(13) Uani 1 1 d . . . . .
C3 C 1.1406(4) 0.5058(5) 0.5017(3) 0.0316(16) Uani 1 1 d . . . . .
H3 H 1.158750 0.470376 0.524760 0.038 Uiso 1 1 calc R . . . .
C4 C 1.1629(5) 0.5128(6) 0.4478(3) 0.0404(19) Uani 1 1 d . . . . .
H4 H 1.195113 0.480850 0.434230 0.048 Uiso 1 1 calc R . . . .
C5 C 1.1393(5) 0.5645(6) 0.4145(3) 0.042(2) Uani 1 1 d . . . . .
H5 H 1.155953 0.568984 0.377978 0.050 Uiso 1 1 calc R . . . .
C6 C 1.0907(5) 0.6113(5) 0.4332(3) 0.0333(17) Uani 1 1 d . . . . .
H6 H 1.075182 0.648042 0.409672 0.040 Uiso 1 1 calc R . . . .
C7 C 1.0652(4) 0.6033(5) 0.4872(2) 0.0227(13) Uani 1 1 d . . . . .
C8 C 1.0953(4) 0.7761(4) 0.5414(2) 0.0215(13) Uani 1 1 d . . . . .
C9 C 1.0885(5) 0.7904(5) 0.5955(3) 0.0268(14) Uani 1 1 d . . . . .
H9 H 1.035149 0.743284 0.615416 0.032 Uiso 1 1 calc R . . . .
C10 C 1.1591(5) 0.8731(5) 0.6200(3) 0.0353(17) Uani 1 1 d . . . . .
H10 H 1.153920 0.883099 0.656807 0.042 Uiso 1 1 calc R . . . .
C11 C 1.2383(5) 0.9421(5) 0.5909(3) 0.0343(16) Uani 1 1 d . . . . .
H11 H 1.286490 0.999177 0.607743 0.041 Uiso 1 1 calc R . . . .
C12 C 1.2463(5) 0.9271(5) 0.5374(3) 0.0315(15) Uani 1 1 d . . . . .
H12 H 1.300523 0.973527 0.517745 0.038 Uiso 1 1 calc R . . . .
C13 C 1.1761(4) 0.8452(5) 0.5128(3) 0.0259(14) Uani 1 1 d . . . . .
H13 H 1.182218 0.835145 0.476186 0.031 Uiso 1 1 calc R . . . .
C14 C 0.8368(5) 0.6143(4) 0.5564(3) 0.0264(14) Uani 1 1 d . . . . .
C15 C 0.8477(5) 0.7073(5) 0.5552(3) 0.0409(19) Uani 1 1 d . . . . .
H15 H 0.910033 0.762376 0.550416 0.049 Uiso 1 1 calc R . . . .
C16 C 0.7670(6) 0.7185(6) 0.5610(4) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.774836 0.781460 0.559573 0.071 Uiso 1 1 calc R . . . .
C17 C 0.6766(6) 0.6402(6) 0.5687(4) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.622071 0.648793 0.572052 0.065 Uiso 1 1 calc R . . . .
C18 C 0.6655(5) 0.5497(5) 0.5714(3) 0.0380(18) Uani 1 1 d . . . . .
H18 H 0.603330 0.495264 0.577707 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7442(5) 0.5374(5) 0.5649(3) 0.0283(15) Uani 1 1 d . . . . .
C20 C 0.7168(4) 0.3837(4) 0.4911(2) 0.0237(13) Uani 1 1 d . . . . .
C21 C 0.7574(5) 0.3317(5) 0.4706(3) 0.0297(16) Uani 1 1 d . . . . .
H21 H 0.791667 0.311446 0.493137 0.036 Uiso 1 1 calc R . . . .
C22 C 0.7479(5) 0.3093(5) 0.4172(3) 0.0359(17) Uani 1 1 d . . . . .
H22 H 0.775434 0.273332 0.402984 0.043 Uiso 1 1 calc R . . . .
C23 C 0.6979(5) 0.3393(5) 0.3843(3) 0.0340(16) Uani 1 1 d . . . . .
H23 H 0.691742 0.324296 0.347458 0.041 Uiso 1 1 calc R . . . .
C24 C 0.6575(5) 0.3908(5) 0.4050(3) 0.0378(18) Uani 1 1 d . . . . .
H24 H 0.623302 0.411171 0.382463 0.045 Uiso 1 1 calc R . . . .
C25 C 0.6663(5) 0.4133(5) 0.4591(3) 0.0322(16) Uani 1 1 d . . . . .
H25 H 0.638100 0.448399 0.473551 0.039 Uiso 1 1 calc R . . . .
C26 C 0.9589(4) 0.6960(5) 0.4522(2) 0.0248(14) Uani 1 1 d . . . . .
C27 C 0.8911(4) 0.6189(5) 0.4227(3) 0.0286(15) Uani 1 1 d . . . . .
H27 H 0.871644 0.554644 0.433366 0.034 Uiso 1 1 calc R . . . .
C28 C 0.8512(5) 0.6347(5) 0.3777(3) 0.0381(18) Uani 1 1 d . . . . .
H28 H 0.805157 0.581559 0.357224 0.046 Uiso 1 1 calc R . . . .
C29 C 0.8789(6) 0.7287(6) 0.3626(3) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.851497 0.740186 0.331912 0.055 Uiso 1 1 calc R . . . .
C30 C 0.9463(5) 0.8051(6) 0.3924(3) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.965174 0.869294 0.381805 0.052 Uiso 1 1 calc R . . . .
C31 C 0.9869(5) 0.7904(5) 0.4372(3) 0.0300(15) Uani 1 1 d . . . . .
H31 H 1.033157 0.843795 0.457499 0.036 Uiso 1 1 calc R . . . .
Pd2 Pd 0.36829(3) 0.37900(3) 0.43227(2) 0.02039(11) Uani 1 1 d . . . . .
Cl2 Cl 0.42014(13) 0.32429(14) 0.36306(6) 0.0351(4) Uani 1 1 d . . . . .
Cl3 Cl 0.31810(13) 0.45492(13) 0.37495(6) 0.0327(4) Uani 1 1 d . . . . .
Cl4 Cl 0.42337(13) 0.31024(14) 0.49436(6) 0.0334(4) Uani 1 1 d . . . . .
Cl5A Cl 0.2103(8) 0.0461(7) 0.4442(2) 0.0432(15) Uani 0.546(6) 1 d D U P A 1
Cl6A Cl 0.1972(4) 0.0969(3) 0.33641(14) 0.0661(18) Uani 0.546(6) 1 d D U P A 1
Cl7A Cl 0.0879(4) 0.1258(5) 0.4176(3) 0.0747(17) Uani 0.546(6) 1 d D U P A 1
C32A C 0.1950(11) 0.1257(13) 0.4030(4) 0.034(3) Uani 0.546(6) 1 d D U P A 1
H32A H 0.250375 0.192406 0.409322 0.041 Uiso 0.546(6) 1 calc R . P A 1
Cl5B Cl 0.2081(10) 0.0421(9) 0.4228(4) 0.071(3) Uani 0.454(6) 1 d D U P A 2
Cl6B Cl 0.0994(4) 0.0749(3) 0.34198(17) 0.0526(17) Uani 0.454(6) 1 d D U P A 2
Cl7B Cl 0.1339(5) 0.1717(4) 0.4408(2) 0.0579(16) Uani 0.454(6) 1 d D U P A 2
C32 C 0.1829(14) 0.1270(15) 0.3939(6) 0.041(5) Uani 0.454(6) 1 d D U P A 2
H32 H 0.244278 0.181961 0.379569 0.050 Uiso 0.454(6) 1 calc R . P A 2
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'
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'
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'
Se Se -0.0929 2.2259 '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 Se1 90.79(5) . . ?
Cl1 Pd1 S1 96.43(7) . . ?
S1 Pd1 Se1 172.71(5) . . ?
N1 Pd1 Se1 85.40(14) . . ?
N1 Pd1 Cl1 174.79(16) . . ?
N1 Pd1 S1 87.46(15) . . ?
C19 Se1 Pd1 93.1(2) . . ?
C19 Se1 C20 98.6(3) . . ?
C20 Se1 Pd1 100.88(18) . . ?
C1 S1 Pd1 112.1(3) . . ?
C2 S1 Pd1 96.2(2) . . ?
C2 S1 C1 104.1(3) . . ?
N1 P1 C7 109.6(3) . . ?
N1 P1 C8 114.0(3) . . ?
N1 P1 C26 109.8(3) . . ?
C8 P1 C7 106.9(3) . . ?
C8 P1 C26 109.7(3) . . ?
C26 P1 C7 106.6(3) . . ?
P1 N1 Pd1 123.2(3) . . ?
C14 N1 Pd1 116.5(4) . . ?
C14 N1 P1 119.6(4) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 122.9(5) . . ?
C3 C2 C7 120.1(6) . . ?
C7 C2 S1 117.0(4) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(7) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(7) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 P1 122.9(4) . . ?
C6 C7 P1 118.1(5) . . ?
C6 C7 C2 118.9(5) . . ?
C9 C8 P1 119.7(5) . . ?
C9 C8 C13 119.2(6) . . ?
C13 C8 P1 121.0(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(6) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 N1 123.2(6) . . ?
C19 C14 N1 119.9(6) . . ?
C19 C14 C15 116.9(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(7) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 Se1 117.1(5) . . ?
C18 C19 Se1 120.4(5) . . ?
C18 C19 C14 122.5(6) . . ?
C21 C20 Se1 118.1(5) . . ?
C25 C20 Se1 120.8(5) . . ?
C25 C20 C21 121.1(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(7) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 118.9(6) . . ?
C20 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 P1 116.5(5) . . ?
C27 C26 C31 120.1(6) . . ?
C31 C26 P1 123.3(5) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(7) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(7) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(7) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 H31 120.6 . . ?
C30 C31 C26 118.8(7) . . ?
C30 C31 H31 120.6 . . ?
Cl2 Pd2 Cl4 175.74(7) . 4_556 ?
Cl2 Pd2 Cl4 92.16(6) . . ?
Cl3 Pd2 Cl2 90.64(6) . . ?
Cl3 Pd2 Cl4 176.27(7) . . ?
Cl3 Pd2 Cl4 92.38(6) . 4_556 ?
Cl4 Pd2 Cl4 84.95(6) . 4_556 ?
Pd2 Cl4 Pd2 94.80(6) . 4_556 ?
Cl5A C32A H32A 108.0 . . ?
Cl6A C32A Cl5A 110.5(7) . . ?
Cl6A C32A Cl7A 110.5(7) . . ?
Cl6A C32A H32A 108.0 . . ?
Cl7A C32A Cl5A 111.6(9) . . ?
Cl7A C32A H32A 108.0 . . ?
Cl5B C32 Cl6B 110.9(10) . . ?
Cl5B C32 Cl7B 110.9(11) . . ?
Cl5B C32 H32 109.0 . . ?
Cl6B C32 Cl7B 107.9(8) . . ?
Cl6B C32 H32 109.0 . . ?
Cl7B C32 H32 109.0 . . ?
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 Se1 2.3921(9) . ?
Pd1 Cl1 2.2938(16) . ?
Pd1 S1 2.3183(17) . ?
Pd1 N1 2.034(5) . ?
Se1 C19 1.924(7) . ?
Se1 C20 1.945(6) . ?
S1 C1 1.802(7) . ?
S1 C2 1.771(6) . ?
P1 N1 1.627(5) . ?
P1 C7 1.808(6) . ?
P1 C8 1.795(7) . ?
P1 C26 1.797(6) . ?
N1 C14 1.434(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.382(8) . ?
C2 C7 1.417(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.355(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.407(8) . ?
C8 C9 1.393(9) . ?
C8 C13 1.405(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(9) . ?
C14 C19 1.387(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(9) . ?
C20 C21 1.383(9) . ?
C20 C25 1.380(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(9) . ?
C26 C31 1.393(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(9) . ?
C31 H31 0.9500 . ?
Pd2 Cl2 2.2816(16) . ?
Pd2 Cl3 2.2721(17) . ?
Pd2 Cl4 2.3297(15) 4_556 ?
Pd2 Cl4 2.3209(16) . ?
Cl5A C32A 1.749(11) . ?
Cl6A C32A 1.744(10) . ?
Cl7A C32A 1.749(11) . ?
C32A H32A 1.0000 . ?
Cl5B C32 1.751(12) . ?
Cl6B C32 1.751(13) . ?
Cl7B C32 1.754(12) . ?
C32 H32 1.0000 . ?
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
Pd1 S1 C2 C3 -119.5(5) . . . . ?
Pd1 S1 C2 C7 62.9(5) . . . . ?
Pd1 N1 C14 C15 157.2(6) . . . . ?
Pd1 N1 C14 C19 -23.1(8) . . . . ?
Se1 C20 C21 C22 178.2(5) . . . . ?
Se1 C20 C25 C24 -178.5(5) . . . . ?
S1 C2 C3 C4 -177.6(5) . . . . ?
S1 C2 C7 P1 -0.4(7) . . . . ?
S1 C2 C7 C6 176.2(5) . . . . ?
P1 N1 C14 C15 -32.5(9) . . . . ?
P1 N1 C14 C19 147.3(5) . . . . ?
P1 C8 C9 C10 178.2(5) . . . . ?
P1 C8 C13 C12 -178.0(5) . . . . ?
P1 C26 C27 C28 179.5(5) . . . . ?
P1 C26 C31 C30 -179.1(5) . . . . ?
N1 P1 C7 C2 -47.1(6) . . . . ?
N1 P1 C7 C6 136.4(5) . . . . ?
N1 P1 C8 C9 4.9(6) . . . . ?
N1 P1 C8 C13 -178.9(5) . . . . ?
N1 P1 C26 C27 -56.4(6) . . . . ?
N1 P1 C26 C31 122.2(5) . . . . ?
N1 C14 C15 C16 178.1(7) . . . . ?
N1 C14 C19 Se1 0.5(8) . . . . ?
N1 C14 C19 C18 -179.1(6) . . . . ?
C1 S1 C2 C3 -4.8(6) . . . . ?
C1 S1 C2 C7 177.5(5) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C3 C2 C7 P1 -178.1(5) . . . . ?
C3 C2 C7 C6 -1.6(9) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C4 C5 C6 C7 -0.8(10) . . . . ?
C5 C6 C7 P1 178.7(5) . . . . ?
C5 C6 C7 C2 2.0(10) . . . . ?
C7 P1 N1 Pd1 13.0(4) . . . . ?
C7 P1 N1 C14 -156.6(5) . . . . ?
C7 P1 C8 C9 -116.4(5) . . . . ?
C7 P1 C8 C13 59.9(6) . . . . ?
C7 P1 C26 C27 62.2(5) . . . . ?
C7 P1 C26 C31 -119.2(6) . . . . ?
C7 C2 C3 C4 0.0(9) . . . . ?
C8 P1 N1 Pd1 -106.7(4) . . . . ?
C8 P1 N1 C14 83.7(5) . . . . ?
C8 P1 C7 C2 76.9(6) . . . . ?
C8 P1 C7 C6 -99.7(6) . . . . ?
C8 P1 C26 C27 177.5(5) . . . . ?
C8 P1 C26 C31 -3.8(6) . . . . ?
C8 C9 C10 C11 -0.8(10) . . . . ?
C9 C8 C13 C12 -1.7(9) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
C10 C11 C12 C13 0.8(10) . . . . ?
C11 C12 C13 C8 0.3(10) . . . . ?
C13 C8 C9 C10 1.9(9) . . . . ?
C14 C15 C16 C17 0.9(14) . . . . ?
C15 C14 C19 Se1 -179.8(5) . . . . ?
C15 C14 C19 C18 0.7(11) . . . . ?
C15 C16 C17 C18 0.9(15) . . . . ?
C16 C17 C18 C19 -1.8(14) . . . . ?
C17 C18 C19 Se1 -178.5(6) . . . . ?
C17 C18 C19 C14 1.0(12) . . . . ?
C19 C14 C15 C16 -1.6(12) . . . . ?
C20 C21 C22 C23 0.2(10) . . . . ?
C21 C20 C25 C24 -0.7(10) . . . . ?
C21 C22 C23 C24 -0.4(11) . . . . ?
C22 C23 C24 C25 0.1(11) . . . . ?
C23 C24 C25 C20 0.5(10) . . . . ?
C25 C20 C21 C22 0.4(10) . . . . ?
C26 P1 N1 Pd1 129.8(3) . . . . ?
C26 P1 N1 C14 -39.9(6) . . . . ?
C26 P1 C7 C2 -165.8(5) . . . . ?
C26 P1 C7 C6 17.6(6) . . . . ?
C26 P1 C8 C9 128.4(5) . . . . ?
C26 P1 C8 C13 -55.3(6) . . . . ?
C26 C27 C28 C29 -0.8(11) . . . . ?
C27 C26 C31 C30 -0.5(10) . . . . ?
C27 C28 C29 C30 0.5(12) . . . . ?
C28 C29 C30 C31 -0.3(12) . . . . ?
C29 C30 C31 C26 0.2(11) . . . . ?
C31 C26 C27 C28 0.7(10) . . . . ?
