#------------------------------------------------------------------------------
#$Date: 2022-01-01 06:53:20 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271671 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243966.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_2243966
loop_
_publ_author_name
'Clerc, Arnaud'
'Saffon-Merceron, Nathalie'
'Monot, Julien'
'Martin Vaca, Blanca'
'Bourissou, Didier'
_publ_section_title
;
 Crystal structure of a dicationic PdII dimer containing a
 2-[(diisopropylphosphanyl)methyl]quinoline-8-thiolate pincer ligand
;
_journal_coeditor_code           ZQ2270
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              18
_journal_page_last               22
_journal_paper_doi               10.1107/S2056989021012561
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
'[Pd2 (C32 H42 N2 P2 S2)] (Sb F6)2 , C H2 Cl2'
_chemical_formula_moiety
'C32 H42 N2 P2 Pd2 S2 2+, 2(F6 Sb -), C H2 Cl2'
_chemical_formula_sum            'C33 H44 Cl2 F12 N2 P2 Pd2 S2 Sb2'
_chemical_formula_weight         1349.96
_chemical_name_systematic
;
Bis{2-[(diisopropylphosphanyl)methyl]quinoline-8-thiolato}palladium(II)
bis(hexafluoridoantimonate) dichloromethane monosolvate)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.5167(19)
_cell_length_b                   16.1492(14)
_cell_length_c                   24.0414(18)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      2.97
_cell_volume                     9130.3(13)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al,
2020)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            152552
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.899
_diffrn_reflns_theta_min         1.903
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  0.7283
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_description       plate
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9812
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+45.7164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                6263
_reflns_number_total             9812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zq2270sup1.cif
_cod_data_source_block           I
_cod_database_code               2243966
_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_min   0.803
_shelx_estimated_absorpt_t_max   0.914
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.57179(2) 0.75620(3) 0.64839(2) 0.02433(12) Uani d 1 . .
Pd Pd2 0.45502(2) 0.74339(3) 0.67769(2) 0.02348(12) Uani d 1 . .
P P1 0.61946(7) 0.69467(10) 0.57882(7) 0.0291(4) Uani d 1 . .
P P2 0.37442(7) 0.81155(10) 0.65817(7) 0.0268(4) Uani d 1 . .
S S1 0.51907(7) 0.84184(10) 0.70934(6) 0.0284(4) Uani d 1 . .
S S2 0.52977(7) 0.65162(10) 0.69984(7) 0.0304(4) Uani d 1 . .
N N1 0.5978(2) 0.8622(3) 0.6110(2) 0.0248(11) Uani d 1 . .
N N2 0.4144(2) 0.6430(3) 0.6462(2) 0.0243(11) Uani d 1 . .
C C1 0.6648(3) 0.7812(4) 0.5584(3) 0.0311(15) Uani d 1 . .
H H1A 0.701799 0.776732 0.577766 0.037 Uiso calc 1 . .
H H1B 0.671982 0.778550 0.517885 0.037 Uiso calc 1 . .
C C2 0.6380(3) 0.8623(4) 0.5723(3) 0.0270(14) Uani d 1 . .
C C3 0.5708(3) 0.9343(4) 0.6262(3) 0.0285(14) Uani d 1 . .
C C4 0.5282(3) 0.9334(4) 0.6688(2) 0.0274(14) Uani d 1 . .
C C5 0.5009(3) 1.0053(4) 0.6821(3) 0.0355(16) Uani d 1 . .
H H5 0.472562 1.005157 0.710333 0.043 Uiso calc 1 . .
C C6 0.5141(3) 1.0796(4) 0.6546(3) 0.046(2) Uani d 1 . .
H H6 0.493775 1.128646 0.663638 0.056 Uiso calc 1 . .
C C7 0.5560(3) 1.0825(4) 0.6149(3) 0.0418(18) Uani d 1 . .
H H7 0.565065 1.133373 0.597251 0.050 Uiso calc 1 . .
C C8 0.5854(3) 1.0096(4) 0.6005(3) 0.0328(16) Uani d 1 . .
C C9 0.6293(3) 1.0089(4) 0.5603(3) 0.0352(16) Uani d 1 . .
H H9 0.640761 1.058936 0.542901 0.042 Uiso calc 1 . .
C C10 0.6549(3) 0.9363(4) 0.5467(3) 0.0360(16) Uani d 1 . .
H H10 0.684390 0.935601 0.519667 0.043 Uiso calc 1 . .
C C11 0.6661(3) 0.6081(4) 0.5938(3) 0.0432(19) Uani d 1 . .
H H11 0.641178 0.558737 0.599777 0.052 Uiso calc 1 . .
C C12 0.6989(4) 0.6226(5) 0.6488(3) 0.059(2) Uani d 1 . .
H H12A 0.722728 0.574233 0.656806 0.089 Uiso calc 1 . .
H H12B 0.671824 0.630923 0.679202 0.089 Uiso calc 1 . .
H H12C 0.723057 0.671770 0.645046 0.089 Uiso calc 1 . .
C C13 0.7053(4) 0.5874(5) 0.5455(4) 0.067(3) Uani d 1 . .
H H13A 0.731357 0.633794 0.538993 0.101 Uiso calc 1 . .
H H13B 0.682578 0.577628 0.511957 0.101 Uiso calc 1 . .
H H13C 0.727221 0.537571 0.554384 0.101 Uiso calc 1 . .
C C14 0.5769(3) 0.6701(4) 0.5169(3) 0.0381(17) Uani d 1 . .
H H14 0.603766 0.662319 0.485083 0.046 Uiso calc 1 . .
C C15 0.5379(3) 0.7421(5) 0.5027(3) 0.055(2) Uani d 1 . .
H H15A 0.515430 0.728286 0.469620 0.082 Uiso calc 1 . .
H H15B 0.560770 0.791607 0.495211 0.082 Uiso calc 1 . .
H H15C 0.512291 0.752911 0.534025 0.082 Uiso calc 1 . .
C C16 0.5430(4) 0.5895(5) 0.5238(3) 0.055(2) Uani d 1 . .
H H16A 0.515351 0.596008 0.553935 0.083 Uiso calc 1 . .
H H16B 0.569058 0.544039 0.532664 0.083 Uiso calc 1 . .
H H16C 0.522942 0.577044 0.489023 0.083 Uiso calc 1 . .
C C17 0.3362(3) 0.7327(4) 0.6178(3) 0.0331(16) Uani d 1 . .
H H17A 0.295987 0.731432 0.629853 0.040 Uiso calc 1 . .
H H17B 0.336994 0.748252 0.577947 0.040 Uiso calc 1 . .
C C18 0.3612(3) 0.6488(4) 0.6244(3) 0.0311(15) Uani d 1 . .
C C19 0.3333(3) 0.5775(4) 0.6056(3) 0.0341(16) Uani d 1 . .
H H19 0.295630 0.581288 0.591709 0.041 Uiso calc 1 . .
C C20 0.3598(3) 0.5032(4) 0.6072(3) 0.0351(17) Uani d 1 . .
H H20 0.340085 0.455065 0.595184 0.042 Uiso calc 1 . .
C C21 0.4163(3) 0.4960(4) 0.6265(3) 0.0308(15) Uani d 1 . .
C C22 0.4467(3) 0.4207(4) 0.6265(3) 0.0385(18) Uani d 1 . .
H H22 0.428883 0.371171 0.614199 0.046 Uiso calc 1 . .
C C23 0.5014(4) 0.4194(4) 0.6440(3) 0.0446(19) Uani d 1 . .
H H23 0.522041 0.368879 0.643264 0.053 Uiso calc 1 . .
C C24 0.5279(3) 0.4912(4) 0.6632(3) 0.0383(17) Uani d 1 . .
H H24 0.566472 0.488814 0.675010 0.046 Uiso calc 1 . .
C C25 0.4995(3) 0.5650(4) 0.6654(2) 0.0283(15) Uani d 1 . .
C C26 0.4427(3) 0.5686(4) 0.6464(2) 0.0257(14) Uani d 1 . .
C C27 0.3749(3) 0.9063(4) 0.6176(3) 0.0360(16) Uani d 1 . .
H H27 0.388653 0.951774 0.642469 0.043 Uiso calc 1 . .
C C28 0.4167(3) 0.8992(5) 0.5693(3) 0.0457(19) Uani d 1 . .
H H28A 0.402839 0.857879 0.542684 0.069 Uiso calc 1 . .
H H28B 0.454011 0.882220 0.583404 0.069 Uiso calc 1 . .
H H28C 0.420108 0.952991 0.550674 0.069 Uiso calc 1 . .
C C29 0.3144(3) 0.9306(5) 0.5971(4) 0.058(2) Uani d 1 . .
H H29A 0.315917 0.984838 0.578951 0.086 Uiso calc 1 . .
H H29B 0.288394 0.933056 0.628914 0.086 Uiso calc 1 . .
H H29C 0.300799 0.889035 0.570524 0.086 Uiso calc 1 . .
C C30 0.3325(3) 0.8286(4) 0.7209(3) 0.0330(16) Uani d 1 . .
H H30 0.293211 0.845049 0.709329 0.040 Uiso calc 1 . .
C C31 0.3281(3) 0.7487(5) 0.7547(3) 0.0458(19) Uani d 1 . .
H H31A 0.366266 0.730653 0.765698 0.069 Uiso calc 1 . .
H H31B 0.310159 0.705558 0.732012 0.069 Uiso calc 1 . .
H H31C 0.305098 0.758646 0.788001 0.069 Uiso calc 1 . .
C C32 0.3579(3) 0.8998(5) 0.7557(3) 0.051(2) Uani d 1 . .
H H32A 0.337543 0.903830 0.791199 0.077 Uiso calc 1 . .
H H32B 0.354032 0.951989 0.735303 0.077 Uiso calc 1 . .
H H32C 0.398210 0.888704 0.762806 0.077 Uiso calc 1 . .
Sb Sb1 0.34706(2) 0.68208(3) 0.44208(2) 0.03304(12) Uani d 1 . .
F F1 0.4044(2) 0.7271(3) 0.3981(2) 0.0681(14) Uani d 1 . .
F F2 0.3620(3) 0.5810(3) 0.4107(3) 0.119(3) Uani d 1 . .
F F3 0.2940(2) 0.7045(5) 0.38843(19) 0.099(2) Uani d 1 . .
F F4 0.28965(19) 0.6387(3) 0.48634(19) 0.0688(14) Uani d 1 . .
F F5 0.3330(3) 0.7845(3) 0.4738(3) 0.095(2) Uani d 1 . .
F F6 0.3986(2) 0.6626(5) 0.4985(2) 0.115(3) Uani d 1 . .
Sb Sb2 0.15370(2) 0.80751(3) 0.14915(2) 0.04860(16) Uani d 1 . .
F F7 0.1744(6) 0.8508(6) 0.0840(4) 0.116(3) Uani d 0.711(5) A 1
F F8 0.0865(4) 0.7708(5) 0.1235(5) 0.113(3) Uani d 0.711(5) A 1
F F9 0.1845(4) 0.7047(4) 0.1293(4) 0.089(3) Uani d 0.711(5) A 1
F F10 0.1376(5) 0.7592(5) 0.2189(4) 0.115(3) Uani d 0.711(5) A 1
F F11 0.2224(3) 0.8451(5) 0.1768(4) 0.099(3) Uani d 0.711(5) A 1
F F12 0.1235(3) 0.9068(4) 0.1753(3) 0.0580(19) Uani d 0.711(5) A 1
F F7' 0.0894(7) 0.7609(10) 0.1732(9) 0.082(4) Uani d 0.289(5) A 2
F F8' 0.1563(10) 0.7305(11) 0.0906(8) 0.095(4) Uani d 0.289(5) A 2
F F9' 0.1123(9) 0.8545(12) 0.0867(7) 0.098(4) Uani d 0.289(5) A 2
F F10' 0.2132(8) 0.8578(12) 0.1071(10) 0.094(4) Uani d 0.289(5) A 2
F F11' 0.1990(9) 0.7690(13) 0.1991(8) 0.114(5) Uani d 0.289(5) A 2
F F12' 0.1486(10) 0.8969(11) 0.1936(9) 0.091(4) Uani d 0.289(5) A 2
C C33 0.1687(4) 0.5737(6) 0.2499(4) 0.072(3) Uani d 1 . .
H H33A 0.133730 0.607493 0.246158 0.087 Uiso calc 1 . .
H H33B 0.190008 0.577838 0.214525 0.087 Uiso calc 1 . .
Cl Cl1 0.21006(11) 0.61408(19) 0.30332(10) 0.0835(9) Uani d 1 . .
Cl Cl2 0.14970(13) 0.47124(16) 0.26099(10) 0.0816(8) Uani d 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
N1 Pd1 P1 . . 83.86(15) y
N1 Pd1 S2 . . 168.93(15) y
P1 Pd1 S2 . . 106.75(6) y
N1 Pd1 S1 . . 86.49(15) y
P1 Pd1 S1 . . 169.03(6) y
S2 Pd1 S1 . . 82.64(6) y
N1 Pd1 Pd2 . . 117.54(14) y
P1 Pd1 Pd2 . . 129.40(5) y
S2 Pd1 Pd2 . . 53.28(4) y
S1 Pd1 Pd2 . . 51.89(4) y
Pd2 S1 Pd1 . . 74.71(5) y
N2 Pd2 P2 . . 85.21(15) y
N2 Pd2 S1 . . 167.55(15) y
P2 Pd2 S1 . . 106.34(6) y
N2 Pd2 S2 . . 86.13(15) y
P2 Pd2 S2 . . 170.20(6) y
S1 Pd2 S2 . . 82.69(6) y
N2 Pd2 Pd1 . . 114.86(14) y
P2 Pd2 Pd1 . . 136.83(5) y
S1 Pd2 Pd1 . . 53.40(4) y
S2 Pd2 Pd1 . . 51.83(4) y
C11 P1 C1 . . 106.9(3) ?
C11 P1 C14 . . 108.9(3) ?
C1 P1 C14 . . 105.4(3) ?
C11 P1 Pd1 . . 119.7(3) ?
C1 P1 Pd1 . . 98.8(2) ?
C14 P1 Pd1 . . 115.3(2) ?
C27 P2 C30 . . 108.7(3) ?
C27 P2 C17 . . 107.7(3) ?
C30 P2 C17 . . 106.1(3) ?
C27 P2 Pd2 . . 121.4(2) ?
C30 P2 Pd2 . . 111.0(2) ?
C17 P2 Pd2 . . 100.6(2) ?
C4 S1 Pd2 . . 117.9(2) ?
C4 S1 Pd1 . . 94.8(2) ?
C25 S2 Pd1 . . 119.8(2) ?
C25 S2 Pd2 . . 95.2(2) ?
Pd1 S2 Pd2 . . 74.88(5) y
C2 N1 C3 . . 120.8(5) ?
C2 N1 Pd1 . . 121.8(4) ?
C3 N1 Pd1 . . 117.3(4) ?
C18 N2 C26 . . 120.4(5) ?
C18 N2 Pd2 . . 121.4(4) ?
C26 N2 Pd2 . . 118.1(4) ?
C2 C1 P1 . . 111.5(4) ?
C2 C1 H1A . . 109.3 ?
P1 C1 H1A . . 109.3 ?
C2 C1 H1B . . 109.3 ?
P1 C1 H1B . . 109.3 ?
H1A C1 H1B . . 108.0 ?
N1 C2 C10 . . 120.9(6) ?
N1 C2 C1 . . 117.1(5) ?
C10 C2 C1 . . 122.0(6) ?
N1 C3 C8 . . 120.2(6) ?
N1 C3 C4 . . 120.2(6) ?
C8 C3 C4 . . 119.6(6) ?
C5 C4 C3 . . 119.2(6) ?
C5 C4 S1 . . 121.4(5) ?
C3 C4 S1 . . 118.9(5) ?
C4 C5 C6 . . 120.8(7) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C7 C6 C5 . . 121.0(7) ?
C7 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C6 C7 C8 . . 119.7(7) ?
C6 C7 H7 . . 120.1 ?
C8 C7 H7 . . 120.1 ?
C3 C8 C7 . . 119.6(6) ?
C3 C8 C9 . . 118.1(6) ?
C7 C8 C9 . . 122.3(6) ?
C10 C9 C8 . . 119.8(6) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C2 . . 120.2(6) ?
C9 C10 H10 . . 119.9 ?
C2 C10 H10 . . 119.9 ?
C13 C11 C12 . . 112.5(7) ?
C13 C11 P1 . . 112.6(6) ?
C12 C11 P1 . . 110.8(5) ?
C13 C11 H11 . . 106.8 ?
C12 C11 H11 . . 106.8 ?
P1 C11 H11 . . 106.8 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 C16 . . 111.0(6) ?
C15 C14 P1 . . 110.2(5) ?
C16 C14 P1 . . 112.3(5) ?
C15 C14 H14 . . 107.7 ?
C16 C14 H14 . . 107.7 ?
P1 C14 H14 . . 107.7 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 P2 . . 112.4(4) ?
C18 C17 H17A . . 109.1 ?
P2 C17 H17A . . 109.1 ?
C18 C17 H17B . . 109.1 ?
P2 C17 H17B . . 109.1 ?
H17A C17 H17B . . 107.8 ?
N2 C18 C19 . . 119.9(6) ?
N2 C18 C17 . . 118.0(6) ?
C19 C18 C17 . . 122.0(6) ?
C20 C19 C18 . . 120.4(6) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C19 C20 C21 . . 121.0(6) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C26 C21 C22 . . 119.6(6) ?
C26 C21 C20 . . 117.3(6) ?
C22 C21 C20 . . 123.2(6) ?
C23 C22 C21 . . 119.6(7) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C22 C23 C24 . . 121.0(7) ?
C22 C23 H23 . . 119.5 ?
C24 C23 H23 . . 119.5 ?
C25 C24 C23 . . 121.2(7) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C24 C25 C26 . . 119.1(6) ?
C24 C25 S2 . . 120.6(5) ?
C26 C25 S2 . . 119.8(5) ?
N2 C26 C21 . . 120.9(6) ?
N2 C26 C25 . . 119.6(6) ?
C21 C26 C25 . . 119.5(6) ?
C28 C27 C29 . . 111.5(6) ?
C28 C27 P2 . . 110.5(5) ?
C29 C27 P2 . . 112.2(5) ?
C28 C27 H27 . . 107.5 ?
C29 C27 H27 . . 107.5 ?
P2 C27 H27 . . 107.5 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C31 C30 C32 . . 111.5(6) ?
C31 C30 P2 . . 110.4(5) ?
C32 C30 P2 . . 110.6(5) ?
C31 C30 H30 . . 108.1 ?
C32 C30 H30 . . 108.1 ?
P2 C30 H30 . . 108.1 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C30 C32 H32A . . 109.5 ?
C30 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C30 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
F3 Sb1 F2 . . 91.0(4) ?
F3 Sb1 F6 . . 177.3(3) ?
F2 Sb1 F6 . . 91.4(4) ?
F3 Sb1 F5 . . 89.5(3) ?
F2 Sb1 F5 . . 179.2(3) ?
F6 Sb1 F5 . . 88.1(3) ?
F3 Sb1 F4 . . 89.0(2) ?
F2 Sb1 F4 . . 92.3(2) ?
F6 Sb1 F4 . . 89.5(2) ?
F5 Sb1 F4 . . 88.3(3) ?
F3 Sb1 F1 . . 90.9(2) ?
F2 Sb1 F1 . . 88.5(2) ?
F6 Sb1 F1 . . 90.5(3) ?
F5 Sb1 F1 . . 90.8(2) ?
F4 Sb1 F1 . . 179.2(2) ?
F11' Sb2 F7' . . 98.4(10) ?
F7 Sb2 F8 . . 93.9(6) ?
F11' Sb2 F12' . . 85.3(10) ?
F7' Sb2 F12' . . 95.1(9) ?
F7 Sb2 F11 . . 87.1(5) ?
F8 Sb2 F11 . . 179.0(5) ?
F7 Sb2 F12 . . 93.6(4) ?
F8 Sb2 F12 . . 93.7(4) ?
F11 Sb2 F12 . . 85.9(3) ?
F7 Sb2 F9 . . 91.0(4) ?
F8 Sb2 F9 . . 87.7(4) ?
F11 Sb2 F9 . . 92.5(4) ?
F12 Sb2 F9 . . 175.0(4) ?
F11' Sb2 F8' . . 105.2(10) ?
F7' Sb2 F8' . . 89.5(8) ?
F12' Sb2 F8' . . 167.8(10) ?
F7 Sb2 F10 . . 175.7(5) ?
F8 Sb2 F10 . . 89.5(5) ?
F11 Sb2 F10 . . 89.5(5) ?
F12 Sb2 F10 . . 88.8(4) ?
F9 Sb2 F10 . . 86.4(4) ?
F11' Sb2 F10' . . 94.0(10) ?
F7' Sb2 F10' . . 166.5(11) ?
F12' Sb2 F10' . . 91.3(10) ?
F8' Sb2 F10' . . 82.0(8) ?
F11' Sb2 F9' . . 171.8(10) ?
F7' Sb2 F9' . . 89.5(9) ?
F12' Sb2 F9' . . 96.4(9) ?
F8' Sb2 F9' . . 72.3(9) ?
F10' Sb2 F9' . . 78.0(9) ?
Cl2 C33 Cl1 . . 112.8(5) ?
Cl2 C33 H33A . . 109.0 ?
Cl1 C33 H33A . . 109.0 ?
Cl2 C33 H33B . . 109.0 ?
Cl1 C33 H33B . . 109.0 ?
H33A C33 H33B . . 107.8 ?
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 N1 . 2.027(5) y
Pd1 P1 . 2.2455(18) y
Pd1 S2 . 2.3149(16) y
Pd1 S1 . 2.3657(17) y
Pd1 Pd2 . 2.8425(7) y
Pd2 N2 . 2.027(5) y
Pd2 P2 . 2.2417(18) y
Pd2 S1 . 2.3184(16) y
Pd2 S2 . 2.3602(17) y
P1 C11 . 1.812(7) ?
P1 C1 . 1.825(6) y
P1 C14 . 1.836(7) ?
P2 C27 . 1.814(7) ?
P2 C30 . 1.822(6) ?
P2 C17 . 1.836(6) y
S1 C4 . 1.784(6) y
S2 C25 . 1.774(7) y
N1 C2 . 1.327(7) ?
N1 C3 . 1.376(8) ?
N2 C18 . 1.360(8) ?
N2 C26 . 1.373(7) ?
C1 C2 . 1.491(9) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C10 . 1.401(9) ?
C3 C8 . 1.407(9) ?
C3 C4 . 1.433(9) ?
C4 C5 . 1.366(9) ?
C5 C6 . 1.405(10) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.371(10) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.409(9) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.413(9) ?
C9 C10 . 1.359(9) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C13 . 1.520(10) ?
C11 C12 . 1.549(11) ?
C11 H11 . 1.0000 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 C15 . 1.522(10) ?
C14 C16 . 1.535(10) ?
C14 H14 . 1.0000 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.486(9) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.401(9) ?
C19 C20 . 1.352(9) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.411(9) ?
C20 H20 . 0.9500 ?
C21 C26 . 1.410(9) ?
C21 C22 . 1.411(9) ?
C22 C23 . 1.355(10) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.395(10) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.366(9) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.414(9) ?
C27 C28 . 1.528(10) ?
C27 C29 . 1.556(10) ?
C27 H27 . 1.0000 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 C31 . 1.528(9) ?
C30 C32 . 1.543(9) ?
C30 H30 . 1.0000 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
Sb1 F3 . 1.830(5) ?
Sb1 F2 . 1.832(5) ?
Sb1 F6 . 1.845(5) ?
Sb1 F5 . 1.852(5) ?
Sb1 F4 . 1.856(4) ?
Sb1 F1 . 1.861(4) ?
Sb2 F11' . 1.721(13) ?
Sb2 F7 . 1.783(8) ?
Sb2 F7' . 1.784(13) ?
Sb2 F8 . 1.796(8) ?
Sb2 F12' . 1.800(13) ?
Sb2 F11 . 1.849(7) ?
Sb2 F12 . 1.862(6) ?
Sb2 F9 . 1.874(6) ?
Sb2 F8' . 1.879(14) ?
Sb2 F10 . 1.888(8) ?
Sb2 F10' . 1.907(13) ?
Sb2 F9' . 1.945(13) ?
C33 Cl2 . 1.735(9) ?
C33 Cl1 . 1.738(9) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
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
_geom_hbond_publ_flag
C1 H1A F3 4_566 0.99 2.34 3.305(9) 166.1 yes
C7 H7 F1 5_676 0.95 2.37 3.229(8) 150.5 yes
C11 H11 F2 5_666 1.00 2.27 3.128(9) 142.8 yes
C17 H17A F11 7_576 0.99 2.41 3.279(10) 146.7 yes
C22 H22 F8 2_565 0.95 2.33 3.190(11) 150.1 yes
C23 H23 F1 5_666 0.95 2.53 3.396(9) 152.2 yes
C27 H27 F12 2_575 1.00 2.43 3.322(10) 147.6 yes
C31 H31C F3 7_576 0.98 2.50 3.399(9) 152.4 yes
C33 H33A F10 . 0.99 2.54 3.172(13) 121.7 yes
C16 H16A Cg1 1_555 0.98 2.93 3.701(8) 136 yes
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
C11 P1 C1 C2 . . . . -151.4(5) ?
C14 P1 C1 C2 . . . . 92.8(5) ?
Pd1 P1 C1 C2 . . . . -26.6(5) ?
C3 N1 C2 C10 . . . . 1.4(9) ?
Pd1 N1 C2 C10 . . . . 179.4(5) ?
C3 N1 C2 C1 . . . . -179.9(5) ?
Pd1 N1 C2 C1 . . . . -1.8(8) ?
P1 C1 C2 N1 . . . . 21.0(7) ?
P1 C1 C2 C10 . . . . -160.3(5) ?
C2 N1 C3 C8 . . . . 0.3(9) ?
Pd1 N1 C3 C8 . . . . -177.8(5) ?
C2 N1 C3 C4 . . . . -178.9(6) ?
Pd1 N1 C3 C4 . . . . 3.0(7) ?
N1 C3 C4 C5 . . . . -178.2(6) ?
C8 C3 C4 C5 . . . . 2.6(9) ?
N1 C3 C4 S1 . . . . 10.2(8) ?
C8 C3 C4 S1 . . . . -169.0(5) ?
Pd2 S1 C4 C5 . . . . 98.5(5) ?
Pd1 S1 C4 C5 . . . . 173.7(5) ?
Pd2 S1 C4 C3 . . . . -90.1(5) ?
Pd1 S1 C4 C3 . . . . -14.9(5) ?
C3 C4 C5 C6 . . . . 0.0(10) ?
S1 C4 C5 C6 . . . . 171.4(5) ?
C4 C5 C6 C7 . . . . -2.0(11) ?
C5 C6 C7 C8 . . . . 1.4(11) ?
N1 C3 C8 C7 . . . . 177.6(6) ?
C4 C3 C8 C7 . . . . -3.2(10) ?
N1 C3 C8 C9 . . . . -1.8(9) ?
C4 C3 C8 C9 . . . . 177.4(6) ?
C6 C7 C8 C3 . . . . 1.2(11) ?
C6 C7 C8 C9 . . . . -179.4(7) ?
C3 C8 C9 C10 . . . . 1.6(10) ?
C7 C8 C9 C10 . . . . -177.8(7) ?
C8 C9 C10 C2 . . . . 0.0(10) ?
N1 C2 C10 C9 . . . . -1.6(10) ?
C1 C2 C10 C9 . . . . 179.7(6) ?
C1 P1 C11 C13 . . . . -55.3(7) ?
C14 P1 C11 C13 . . . . 58.2(7) ?
Pd1 P1 C11 C13 . . . . -166.2(5) ?
C1 P1 C11 C12 . . . . 71.7(6) ?
C14 P1 C11 C12 . . . . -174.9(5) ?
Pd1 P1 C11 C12 . . . . -39.2(6) ?
C11 P1 C14 C15 . . . . -179.2(5) ?
C1 P1 C14 C15 . . . . -64.7(6) ?
Pd1 P1 C14 C15 . . . . 43.1(6) ?
C11 P1 C14 C16 . . . . 56.5(6) ?
C1 P1 C14 C16 . . . . 170.9(5) ?
Pd1 P1 C14 C16 . . . . -81.3(5) ?
C27 P2 C17 C18 . . . . 143.6(5) ?
C30 P2 C17 C18 . . . . -100.2(5) ?
Pd2 P2 C17 C18 . . . . 15.5(5) ?
C26 N2 C18 C19 . . . . 4.7(9) ?
Pd2 N2 C18 C19 . . . . -176.8(5) ?
C26 N2 C18 C17 . . . . -171.1(5) ?
Pd2 N2 C18 C17 . . . . 7.4(8) ?
P2 C17 C18 N2 . . . . -15.9(8) ?
P2 C17 C18 C19 . . . . 168.4(5) ?
N2 C18 C19 C20 . . . . -2.4(10) ?
C17 C18 C19 C20 . . . . 173.2(6) ?
C18 C19 C20 C21 . . . . -1.5(10) ?
C19 C20 C21 C26 . . . . 3.0(9) ?
C19 C20 C21 C22 . . . . -176.8(7) ?
C26 C21 C22 C23 . . . . -1.9(10) ?
C20 C21 C22 C23 . . . . 177.9(6) ?
C21 C22 C23 C24 . . . . 1.3(10) ?
C22 C23 C24 C25 . . . . 0.6(11) ?
C23 C24 C25 C26 . . . . -1.8(10) ?
C23 C24 C25 S2 . . . . 170.1(5) ?
Pd1 S2 C25 C24 . . . . 101.8(5) ?
Pd2 S2 C25 C24 . . . . 177.4(5) ?
Pd1 S2 C25 C26 . . . . -86.4(5) ?
Pd2 S2 C25 C26 . . . . -10.8(5) ?
C18 N2 C26 C21 . . . . -3.1(8) ?
Pd2 N2 C26 C21 . . . . 178.3(4) ?
C18 N2 C26 C25 . . . . 175.3(5) ?
Pd2 N2 C26 C25 . . . . -3.3(7) ?
C22 C21 C26 N2 . . . . 179.1(6) ?
C20 C21 C26 N2 . . . . -0.7(9) ?
C22 C21 C26 C25 . . . . 0.7(9) ?
C20 C21 C26 C25 . . . . -179.1(6) ?
C24 C25 C26 N2 . . . . -177.3(6) ?
S2 C25 C26 N2 . . . . 10.8(8) ?
C24 C25 C26 C21 . . . . 1.1(9) ?
S2 C25 C26 C21 . . . . -170.8(5) ?
C30 P2 C27 C28 . . . . 171.5(5) ?
C17 P2 C27 C28 . . . . -74.0(6) ?
Pd2 P2 C27 C28 . . . . 40.9(6) ?
C30 P2 C27 C29 . . . . -63.5(6) ?
C17 P2 C27 C29 . . . . 51.0(6) ?
Pd2 P2 C27 C29 . . . . 165.9(4) ?
C27 P2 C30 C31 . . . . 176.8(5) ?
C17 P2 C30 C31 . . . . 61.2(5) ?
Pd2 P2 C30 C31 . . . . -47.2(5) ?
C27 P2 C30 C32 . . . . -59.4(6) ?
C17 P2 C30 C32 . . . . -174.9(5) ?
Pd2 P2 C30 C32 . . . . 76.7(5) ?

_cod_database_fobs_code 2243966
