#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:02:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178546 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/53/4065370.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_4065370
loop_
_publ_author_name
'Anselment, Timo M. J.'
'Wichmann, Christian'
'Anderson, Carly E.'
'Herdtweck, Eberhardt'
'Rieger, Bernhard'
_publ_section_title
;
 Structural Modification of Functionalized Phosphine Sulfonate-Based
 Palladium(II) Olefin Polymerization Catalysts
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6602
_journal_paper_doi               10.1021/om200734x
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C64 H66 N2 O10 P2 Pd2 S2, C H Cl3'
_chemical_formula_sum            'C65 H67 Cl3 N2 O10 P2 Pd2 S2'
_chemical_formula_weight         1481.44
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 110.6878(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1506(9)
_cell_length_b                   14.7312(6)
_cell_length_c                   24.5348(9)
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.64
_cell_volume                     7827.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            206611
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         14451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0344
_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)+(0.0465P)²+10.7405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                13066
_reflns_number_total             14451
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om200734x_si_002.cif
_cod_data_source_block           Compound_10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4065370
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd Uani -0.02570(1) 0.88796(1) 0.09203(1) 1.000 0.0213(1) . .
S1 S Uani -0.00163(3) 0.72535(4) 0.01592(3) 1.000 0.0310(2) . .
P1 P Uani 0.02252(3) 0.78389(4) 0.15913(2) 1.000 0.0183(2) . .
O1 O Uani 0.02239(8) 0.81125(11) 0.04535(7) 1.000 0.0246(5) . .
O2 O Uani 0.04354(12) 0.68232(14) -0.00377(10) 1.000 0.0528(8) . .
O3 O Uani -0.06167(12) 0.73617(17) -0.02862(10) 1.000 0.0591(8) . .
O4 O Uani 0.08149(9) 0.94912(11) 0.20809(8) 1.000 0.0280(5) . .
O5 O Uani -0.10094(8) 0.75496(12) 0.14390(7) 1.000 0.0267(5) . .
N1 N Uani -0.07124(10) 0.97925(15) 0.01999(10) 1.000 0.0300(7) . .
C1 C Uani -0.06667(13) 0.95239(17) 0.14173(12) 1.000 0.0307(8) . .
C2 C Uani -0.08519(16) 1.0721(2) 0.03400(15) 1.000 0.0485(11) . .
C3 C Uani -0.13031(14) 0.9353(3) -0.01491(15) 1.000 0.0524(10) . .
C4 C Uani -0.03225(11) 0.98342(17) -0.01685(11) 1.000 0.0261(7) . .
C5 C Uani -0.00136(11) 0.67063(15) 0.12706(10) 1.000 0.0203(7) . .
C6 C Uani -0.01246(11) 0.65011(16) 0.06862(10) 1.000 0.0224(7) . .
C7 C Uani -0.03071(12) 0.56260(17) 0.04734(11) 1.000 0.0275(8) . .
C8 C Uani -0.03637(13) 0.49474(18) 0.08369(12) 1.000 0.0310(8) . .
C9 C Uani -0.02480(13) 0.51382(17) 0.14179(12) 1.000 0.0317(8) . .
C10 C Uani -0.00809(12) 0.60062(16) 0.16271(11) 1.000 0.0253(7) . .
C11 C Uani 0.10598(11) 0.77958(16) 0.16947(10) 1.000 0.0213(7) . .
C12 C Uani 0.12960(12) 0.69638(17) 0.16241(11) 1.000 0.0266(7) . .
C13 C Uani 0.18711(13) 0.68739(19) 0.15515(13) 1.000 0.0359(9) . .
C14 C Uani 0.22006(12) 0.7622(2) 0.15239(12) 1.000 0.0335(8) . .
C15 C Uani 0.19975(12) 0.84973(18) 0.16141(11) 1.000 0.0274(8) . .
C16 C Uani 0.23575(13) 0.9269(2) 0.16106(12) 1.000 0.0346(8) . .
C17 C Uani 0.21832(14) 1.0105(2) 0.17282(13) 1.000 0.0393(9) . .
C18 C Uani 0.16561(13) 1.02093(18) 0.18802(12) 1.000 0.0330(8) . .
C19 C Uani 0.13011(12) 0.94662(17) 0.18918(10) 1.000 0.0247(7) . .
C20 C Uani 0.14352(11) 0.85836(16) 0.17304(10) 1.000 0.0218(7) . .
C21 C Uani 0.06705(16) 1.03417(19) 0.22776(15) 1.000 0.0424(10) . .
C22 C Uani 0.01625(11) 0.77621(15) 0.23177(10) 1.000 0.0197(7) . .
C23 C Uani 0.07080(12) 0.78048(16) 0.27838(10) 1.000 0.0241(7) . .
C24 C Uani 0.07257(13) 0.77836(16) 0.33662(11) 1.000 0.0277(7) . .
C25 C Uani 0.01904(13) 0.77407(16) 0.34767(10) 1.000 0.0269(7) . .
C26 C Uani -0.03870(12) 0.77081(15) 0.30197(11) 1.000 0.0249(7) . .
C27 C Uani -0.09384(13) 0.76815(17) 0.31456(12) 1.000 0.0297(8) . .
C28 C Uani -0.14961(14) 0.76294(18) 0.27101(13) 1.000 0.0344(9) . .
C29 C Uani -0.15380(13) 0.75834(17) 0.21249(12) 1.000 0.0300(8) . .
C30 C Uani -0.10085(12) 0.76076(16) 0.19927(11) 1.000 0.0236(7) . .
C31 C Uani -0.04136(11) 0.76951(15) 0.24267(10) 1.000 0.0215(7) . .
C32 C Uani -0.15807(13) 0.7506(2) 0.09713(12) 1.000 0.0395(9) . .
Pd2 Pd Uani 0.39388(1) 0.62658(2) 0.44259(1) 1.000 0.0331(1) . .
S2 S Uani 0.33759(4) 0.44945(6) 0.36372(3) 1.000 0.0427(3) . .
P2 P Uani 0.29570(3) 0.62658(5) 0.43822(3) 1.000 0.0258(2) . .
O6 O Uani 0.37137(9) 0.48356(15) 0.42267(9) 1.000 0.0401(6) . .
O7 O Uani 0.32280(13) 0.35432(17) 0.36480(12) 1.000 0.0640(9) . .
O8 O Uani 0.36733(12) 0.4721(2) 0.32337(11) 1.000 0.0698(12) . .
O9 O Uani 0.35126(9) 0.71198(14) 0.54751(8) 1.000 0.0393(6) . .
O10 O Uani 0.28742(9) 0.74330(14) 0.34934(8) 1.000 0.0361(6) . .
N2 N Uani 0.48953(11) 0.6051(2) 0.45165(12) 1.000 0.0474(9) . .
C41 C Uani 0.40900(13) 0.7615(2) 0.45892(13) 1.000 0.0411(10) . .
C42 C Uani 0.53599(15) 0.6677(3) 0.49012(18) 1.000 0.0651(15) . .
C43 C Uani 0.49145(17) 0.6124(3) 0.39175(16) 1.000 0.0649(14) . .
C44 C Uani 0.50541(14) 0.5097(3) 0.47158(13) 1.000 0.0476(10) . .
C45 C Uani 0.24528(12) 0.57094(18) 0.37041(11) 1.000 0.0270(7) . .
C46 C Uani 0.26493(12) 0.50628(19) 0.33876(12) 1.000 0.0314(8) . .
C47 C Uani 0.22530(14) 0.47529(19) 0.28484(12) 1.000 0.0362(9) . .
C48 C Uani 0.16546(13) 0.50602(19) 0.26177(12) 1.000 0.0344(8) . .
C49 C Uani 0.14460(12) 0.56783(18) 0.29286(11) 1.000 0.0311(8) . .
C50 C Uani 0.18403(12) 0.59979(17) 0.34603(11) 1.000 0.0272(8) . .
C51 C Uani 0.29761(11) 0.54509(18) 0.49648(11) 1.000 0.0290(8) . .
C52 C Uani 0.27126(12) 0.46159(19) 0.47860(12) 1.000 0.0329(8) . .
C53 C Uani 0.28129(13) 0.3866(2) 0.51636(14) 1.000 0.0380(9) . .
C54 C Uani 0.31797(13) 0.3953(2) 0.57304(14) 1.000 0.0394(9) . .
C55 C Uani 0.34520(12) 0.4793(2) 0.59504(12) 1.000 0.0357(9) . .
C56 C Uani 0.38257(14) 0.4872(3) 0.65474(13) 1.000 0.0457(10) . .
C57 C Uani 0.40897(15) 0.5668(3) 0.67716(14) 1.000 0.0521(13) . .
C58 C Uani 0.39910(15) 0.6444(3) 0.64169(13) 1.000 0.0466(10) . .
C59 C Uani 0.36315(12) 0.6393(2) 0.58364(12) 1.000 0.0358(9) . .
C60 C Uani 0.33542(12) 0.5563(2) 0.55730(11) 1.000 0.0310(8) . .
C61 C Uani 0.36257(16) 0.8003(2) 0.57280(14) 1.000 0.0487(11) . .
C62 C Uani 0.24856(11) 0.72433(18) 0.44403(11) 1.000 0.0274(7) . .
C63 C Uani 0.22024(12) 0.7176(2) 0.48478(12) 1.000 0.0318(8) . .
C64 C Uani 0.18778(13) 0.7906(2) 0.49720(13) 1.000 0.0380(9) . .
C65 C Uani 0.18527(14) 0.8715(2) 0.46995(14) 1.000 0.0406(9) . .
C66 C Uani 0.21112(13) 0.88232(19) 0.42616(13) 1.000 0.0373(9) . .
C67 C Uani 0.20435(16) 0.9645(2) 0.39492(15) 1.000 0.0491(11) . .
C68 C Uani 0.22550(17) 0.9726(2) 0.35030(16) 1.000 0.0543(11) . .
C69 C Uani 0.25465(15) 0.8995(2) 0.33367(14) 1.000 0.0451(10) . .
C70 C Uani 0.26212(12) 0.81895(19) 0.36313(12) 1.000 0.0335(8) . .
C71 C Uani 0.24182(12) 0.80713(18) 0.41146(11) 1.000 0.0304(8) . .
C72 C Uani 0.31633(18) 0.7482(3) 0.30697(15) 1.000 0.0578(13) . .
Cl1 Cl Uani 0.22860(6) 0.39191(8) 0.03099(4) 1.000 0.0745(4) . .
Cl2 Cl Uani 0.16367(5) 0.44831(7) 0.10651(5) 1.000 0.0737(4) . .
Cl3 Cl Uani 0.23042(10) 0.28085(11) 0.12564(9) 1.000 0.1398(9) . .
C81 C Uani 0.18651(19) 0.3567(2) 0.07418(18) 1.000 0.0579(14) . .
H11 H Uiso -0.05320 0.92460 0.18050 1.000 0.0460 calc R
H12 H Uiso -0.11160 0.94710 0.12340 1.000 0.0460 calc R
H13 H Uiso -0.05500 1.01670 0.14530 1.000 0.0460 calc R
H21 H Uiso -0.10150 1.10770 -0.00200 1.000 0.0720 calc R
H22 H Uiso -0.04740 1.10070 0.06030 1.000 0.0720 calc R
H23 H Uiso -0.11590 1.06970 0.05300 1.000 0.0720 calc R
H31 H Uiso -0.15130 0.97200 -0.04960 1.000 0.0780 calc R
H32 H Uiso -0.15670 0.93020 0.00860 1.000 0.0780 calc R
H33 H Uiso -0.12200 0.87460 -0.02680 1.000 0.0780 calc R
H41 H Uiso -0.05180 1.02460 -0.05020 1.000 0.0310 calc R
H42 H Uiso -0.02990 0.92220 -0.03260 1.000 0.0310 calc R
H71 H Uiso -0.03930 0.54990 0.00730 1.000 0.0330 calc R
H81 H Uiso -0.04810 0.43530 0.06900 1.000 0.0370 calc R
H91 H Uiso -0.02830 0.46730 0.16730 1.000 0.0380 calc R
H101 H Uiso -0.00100 0.61310 0.20260 1.000 0.0300 calc R
H121 H Uiso 0.10630 0.64320 0.16240 1.000 0.0320 calc R
H131 H Uiso 0.20280 0.62870 0.15220 1.000 0.0430 calc R
H141 H Uiso 0.25710 0.75590 0.14430 1.000 0.0400 calc R
H161 H Uiso 0.27250 0.92030 0.15250 1.000 0.0420 calc R
H171 H Uiso 0.24190 1.06230 0.17080 1.000 0.0470 calc R
H181 H Uiso 0.15450 1.07930 0.19750 1.000 0.0400 calc R
H211 H Uiso 0.10340 1.05730 0.25920 1.000 0.0640 calc R
H212 H Uiso 0.03300 1.02620 0.24220 1.000 0.0640 calc R
H213 H Uiso 0.05480 1.07750 0.19540 1.000 0.0640 calc R
H231 H Uiso 0.10850 0.78500 0.27130 1.000 0.0290 calc R
H241 H Uiso 0.11110 0.77990 0.36800 1.000 0.0330 calc R
H251 H Uiso 0.02060 0.77330 0.38690 1.000 0.0320 calc R
H271 H Uiso -0.09180 0.77000 0.35390 1.000 0.0360 calc R
H281 H Uiso -0.18620 0.76240 0.28010 1.000 0.0410 calc R
H291 H Uiso -0.19300 0.75360 0.18230 1.000 0.0360 calc R
H321 H Uiso -0.18000 0.69520 0.10050 1.000 0.0590 calc R
H322 H Uiso -0.15070 0.75000 0.06020 1.000 0.0590 calc R
H323 H Uiso -0.18310 0.80370 0.09830 1.000 0.0590 calc R
H411 H Uiso 0.43800 0.77010 0.49880 1.000 0.0620 calc R
H412 H Uiso 0.36990 0.79170 0.45440 1.000 0.0620 calc R
H413 H Uiso 0.42650 0.78770 0.43140 1.000 0.0620 calc R
H421 H Uiso 0.53290 0.66760 0.52890 1.000 0.0980 calc R
H422 H Uiso 0.52850 0.72920 0.47390 1.000 0.0980 calc R
H423 H Uiso 0.57740 0.64780 0.49310 1.000 0.0980 calc R
H431 H Uiso 0.53270 0.59590 0.39250 1.000 0.0970 calc R
H432 H Uiso 0.48210 0.67490 0.37780 1.000 0.0970 calc R
H433 H Uiso 0.46080 0.57120 0.36560 1.000 0.0970 calc R
H441 H Uiso 0.54930 0.49830 0.47730 1.000 0.0570 calc R
H442 H Uiso 0.48000 0.46770 0.44100 1.000 0.0570 calc R
H471 H Uiso 0.23980 0.43240 0.26380 1.000 0.0430 calc R
H481 H Uiso 0.13880 0.48490 0.22490 1.000 0.0410 calc R
H491 H Uiso 0.10310 0.58850 0.27770 1.000 0.0370 calc R
H501 H Uiso 0.16890 0.64280 0.36660 1.000 0.0330 calc R
H521 H Uiso 0.24520 0.45420 0.43910 1.000 0.0400 calc R
H531 H Uiso 0.26240 0.32990 0.50210 1.000 0.0460 calc R
H541 H Uiso 0.32540 0.34420 0.59820 1.000 0.0470 calc R
H561 H Uiso 0.38910 0.43550 0.67930 1.000 0.0550 calc R
H571 H Uiso 0.43440 0.57050 0.71710 1.000 0.0620 calc R
H581 H Uiso 0.41740 0.70060 0.65790 1.000 0.0560 calc R
H611 H Uiso 0.34440 0.80490 0.60320 1.000 0.0730 calc R
H612 H Uiso 0.34390 0.84590 0.54260 1.000 0.0730 calc R
H613 H Uiso 0.40720 0.81070 0.58990 1.000 0.0730 calc R
H631 H Uiso 0.22270 0.66200 0.50510 1.000 0.0380 calc R
H641 H Uiso 0.16760 0.78340 0.52460 1.000 0.0460 calc R
H651 H Uiso 0.16580 0.92180 0.48060 1.000 0.0490 calc R
H671 H Uiso 0.18470 1.01470 0.40540 1.000 0.0590 calc R
H681 H Uiso 0.22060 1.02860 0.32990 1.000 0.0650 calc R
H691 H Uiso 0.26910 0.90590 0.30210 1.000 0.0540 calc R
H721 H Uiso 0.28530 0.76280 0.26890 1.000 0.0870 calc R
H722 H Uiso 0.33550 0.68960 0.30480 1.000 0.0870 calc R
H723 H Uiso 0.34810 0.79560 0.31810 1.000 0.0870 calc R
H811 H Uiso 0.14860 0.32460 0.04860 1.000 0.0690 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
P1 Pd1 O1 79.42(5) . . yes
P1 Pd1 N1 173.89(6) . . yes
P1 Pd1 C1 95.52(8) . . yes
O1 Pd1 N1 94.86(8) . . yes
O1 Pd1 C1 174.92(9) . . yes
N1 Pd1 C1 90.22(10) . . yes
P2 Pd2 C41 96.36(9) . . yes
P2 Pd2 O6 80.28(6) . . yes
P2 Pd2 N2 171.10(8) . . yes
N2 Pd2 C41 91.37(12) . . yes
O6 Pd2 N2 92.09(10) . . yes
O6 Pd2 C41 176.36(11) . . yes
O1 S1 O2 110.50(13) . . yes
O2 S1 O3 114.40(15) . . yes
O1 S1 O3 111.99(13) . . yes
O1 S1 C6 107.75(11) . . yes
O2 S1 C6 105.85(12) . . yes
O3 S1 C6 105.84(14) . . yes
O6 S2 O7 111.16(15) . . yes
O6 S2 C46 106.69(13) . . yes
O7 S2 O8 114.45(17) . . yes
O6 S2 O8 112.50(15) . . yes
O8 S2 C46 106.21(15) . . yes
O7 S2 C46 105.12(16) . . yes
Pd1 P1 C11 110.37(8) . . yes
Pd1 P1 C5 108.03(8) . . yes
C5 P1 C11 99.66(11) . . yes
C5 P1 C22 104.07(11) . . yes
C11 P1 C22 107.41(11) . . yes
Pd1 P1 C22 124.37(8) . . yes
C45 P2 C62 102.29(12) . . yes
C51 P2 C62 107.44(12) . . yes
C45 P2 C51 103.99(12) . . yes
Pd2 P2 C45 110.50(10) . . yes
Pd2 P2 C51 102.46(9) . . yes
Pd2 P2 C62 128.01(9) . . yes
Pd1 O1 S1 122.17(11) . . yes
C19 O4 C21 117.4(2) . . yes
C30 O5 C32 119.0(2) . . yes
Pd2 O6 S2 123.53(13) . . yes
C59 O9 C61 118.2(2) . . yes
C70 O10 C72 119.8(3) . . yes
Pd1 N1 C2 117.89(19) . . yes
C2 N1 C4 109.5(2) . . yes
C3 N1 C4 107.5(2) . . yes
Pd1 N1 C4 107.19(16) . . yes
C2 N1 C3 107.9(3) . . yes
Pd1 N1 C3 106.4(2) . . yes
Pd2 N2 C44 107.2(2) . . yes
C42 N2 C43 108.5(3) . . yes
Pd2 N2 C42 117.5(2) . . yes
Pd2 N2 C43 105.9(2) . . yes
C43 N2 C44 107.6(3) . . yes
C42 N2 C44 109.9(3) . . yes
N1 C4 C4 112.1(2) . 3_575 yes
P1 C5 C6 123.52(18) . . yes
C6 C5 C10 117.5(2) . . no
P1 C5 C10 118.95(18) . . yes
S1 C6 C5 125.90(18) . . yes
S1 C6 C7 113.75(18) . . yes
C5 C6 C7 120.3(2) . . no
C6 C7 C8 120.9(2) . . no
C7 C8 C9 119.5(2) . . no
C8 C9 C10 119.9(2) . . no
C5 C10 C9 122.0(2) . . no
P1 C11 C20 123.99(19) . . yes
P1 C11 C12 116.92(19) . . yes
C12 C11 C20 118.0(2) . . no
C11 C12 C13 122.3(2) . . no
C12 C13 C14 120.2(3) . . no
C13 C14 C15 120.6(3) . . no
C14 C15 C20 119.1(2) . . no
C16 C15 C20 120.6(2) . . no
C14 C15 C16 120.2(3) . . no
C15 C16 C17 120.6(3) . . no
C16 C17 C18 120.4(3) . . no
C17 C18 C19 120.0(3) . . no
O4 C19 C18 123.9(2) . . yes
O4 C19 C20 114.0(2) . . yes
C18 C19 C20 122.0(3) . . no
C11 C20 C15 119.3(2) . . no
C11 C20 C19 124.7(2) . . no
C15 C20 C19 116.0(2) . . no
C23 C22 C31 118.9(2) . . no
P1 C22 C23 116.1(2) . . yes
P1 C22 C31 124.98(18) . . yes
C22 C23 C24 122.0(3) . . no
C23 C24 C25 119.9(3) . . no
C24 C25 C26 121.2(2) . . no
C27 C26 C31 120.1(2) . . no
C25 C26 C27 120.1(2) . . no
C25 C26 C31 119.7(3) . . no
C26 C27 C28 120.7(3) . . no
C27 C28 C29 120.7(3) . . no
C28 C29 C30 119.6(3) . . no
O5 C30 C29 123.2(2) . . yes
O5 C30 C31 114.5(2) . . yes
C29 C30 C31 122.4(2) . . no
C26 C31 C30 116.4(2) . . no
C22 C31 C26 118.2(2) . . no
C22 C31 C30 125.4(2) . . no
Pd1 C1 H13 109.00 . . no
H11 C1 H12 110.00 . . no
Pd1 C1 H12 109.00 . . no
Pd1 C1 H11 109.00 . . no
H12 C1 H13 109.00 . . no
H11 C1 H13 109.00 . . no
N1 C2 H22 110.00 . . no
N1 C2 H21 109.00 . . no
H21 C2 H23 110.00 . . no
N1 C2 H23 109.00 . . no
H21 C2 H22 109.00 . . no
H22 C2 H23 109.00 . . no
N1 C3 H33 109.00 . . no
H31 C3 H32 109.00 . . no
H32 C3 H33 110.00 . . no
N1 C3 H32 109.00 . . no
H31 C3 H33 110.00 . . no
N1 C3 H31 110.00 . . no
N1 C4 H41 109.00 . . no
C4 C4 H41 109.00 3_575 . no
C4 C4 H42 109.00 3_575 . no
N1 C4 H42 109.00 . . no
H41 C4 H42 108.00 . . no
C6 C7 H71 120.00 . . no
C8 C7 H71 120.00 . . no
C7 C8 H81 120.00 . . no
C9 C8 H81 120.00 . . no
C10 C9 H91 120.00 . . no
C8 C9 H91 120.00 . . no
C5 C10 H101 119.00 . . no
C9 C10 H101 119.00 . . no
C11 C12 H121 119.00 . . no
C13 C12 H121 119.00 . . no
C14 C13 H131 120.00 . . no
C12 C13 H131 120.00 . . no
C13 C14 H141 120.00 . . no
C15 C14 H141 120.00 . . no
C17 C16 H161 120.00 . . no
C15 C16 H161 120.00 . . no
C16 C17 H171 120.00 . . no
C18 C17 H171 120.00 . . no
C17 C18 H181 120.00 . . no
C19 C18 H181 120.00 . . no
H211 C21 H213 109.00 . . no
H212 C21 H213 109.00 . . no
O4 C21 H212 109.00 . . no
O4 C21 H213 110.00 . . no
O4 C21 H211 109.00 . . no
H211 C21 H212 110.00 . . no
C22 C23 H231 119.00 . . no
C24 C23 H231 119.00 . . no
C23 C24 H241 120.00 . . no
C25 C24 H241 120.00 . . no
C26 C25 H251 119.00 . . no
C24 C25 H251 119.00 . . no
C26 C27 H271 120.00 . . no
C28 C27 H271 120.00 . . no
C27 C28 H281 120.00 . . no
C29 C28 H281 120.00 . . no
C30 C29 H291 120.00 . . no
C28 C29 H291 120.00 . . no
O5 C32 H323 109.00 . . no
H321 C32 H322 110.00 . . no
H321 C32 H323 109.00 . . no
H322 C32 H323 109.00 . . no
O5 C32 H321 109.00 . . no
O5 C32 H322 109.00 . . no
N2 C44 C44 112.0(3) . 3_666 yes
P2 C45 C46 125.0(2) . . yes
P2 C45 C50 118.2(2) . . yes
C46 C45 C50 116.7(2) . . no
S2 C46 C45 125.5(2) . . yes
S2 C46 C47 113.4(2) . . yes
C45 C46 C47 121.0(3) . . no
C46 C47 C48 120.8(3) . . no
C47 C48 C49 119.2(3) . . no
C48 C49 C50 120.2(3) . . no
C45 C50 C49 122.2(2) . . no
P2 C51 C52 116.5(2) . . yes
P2 C51 C60 124.2(2) . . yes
C52 C51 C60 118.0(2) . . no
C51 C52 C53 122.8(3) . . no
C52 C53 C54 119.9(3) . . no
C53 C54 C55 120.7(3) . . no
C54 C55 C56 119.7(3) . . no
C54 C55 C60 120.1(3) . . no
C56 C55 C60 120.2(3) . . no
C55 C56 C57 121.1(3) . . no
C56 C57 C58 120.3(3) . . no
C57 C58 C59 120.2(4) . . no
O9 C59 C58 122.9(3) . . yes
O9 C59 C60 115.2(2) . . yes
C58 C59 C60 121.8(3) . . no
C51 C60 C55 118.4(3) . . no
C51 C60 C59 125.2(3) . . no
C55 C60 C59 116.3(2) . . no
P2 C62 C63 116.5(2) . . yes
P2 C62 C71 124.9(2) . . yes
C63 C62 C71 118.6(3) . . no
C62 C63 C64 122.0(3) . . no
C63 C64 C65 119.9(3) . . no
C64 C65 C66 121.2(3) . . no
C65 C66 C67 121.0(3) . . no
C65 C66 C71 119.1(3) . . no
C67 C66 C71 119.8(3) . . no
C66 C67 C68 120.8(3) . . no
C67 C68 C69 121.0(3) . . no
C68 C69 C70 119.7(3) . . no
O10 C70 C69 124.5(3) . . yes
O10 C70 C71 113.8(2) . . yes
C69 C70 C71 121.7(3) . . no
C62 C71 C66 118.9(2) . . no
C62 C71 C70 124.1(2) . . no
C66 C71 C70 116.9(2) . . no
Pd2 C41 H411 109.00 . . no
Pd2 C41 H412 110.00 . . no
Pd2 C41 H413 109.00 . . no
H411 C41 H412 110.00 . . no
H411 C41 H413 109.00 . . no
H412 C41 H413 109.00 . . no
N2 C42 H421 109.00 . . no
N2 C42 H422 109.00 . . no
N2 C42 H423 109.00 . . no
H421 C42 H422 109.00 . . no
H421 C42 H423 109.00 . . no
H422 C42 H423 110.00 . . no
N2 C43 H431 109.00 . . no
N2 C43 H432 109.00 . . no
N2 C43 H433 110.00 . . no
H431 C43 H432 109.00 . . no
H431 C43 H433 110.00 . . no
H432 C43 H433 109.00 . . no
N2 C44 H441 109.00 . . no
N2 C44 H442 109.00 . . no
H441 C44 H442 108.00 . . no
C44 C44 H441 109.00 3_666 . no
C44 C44 H442 109.00 3_666 . no
C46 C47 H471 120.00 . . no
C48 C47 H471 120.00 . . no
C47 C48 H481 120.00 . . no
C49 C48 H481 120.00 . . no
C48 C49 H491 120.00 . . no
C50 C49 H491 120.00 . . no
C45 C50 H501 119.00 . . no
C49 C50 H501 119.00 . . no
C51 C52 H521 119.00 . . no
C53 C52 H521 119.00 . . no
C52 C53 H531 120.00 . . no
C54 C53 H531 120.00 . . no
C53 C54 H541 120.00 . . no
C55 C54 H541 120.00 . . no
C55 C56 H561 119.00 . . no
C57 C56 H561 119.00 . . no
C56 C57 H571 120.00 . . no
C58 C57 H571 120.00 . . no
C57 C58 H581 120.00 . . no
C59 C58 H581 120.00 . . no
O9 C61 H611 109.00 . . no
O9 C61 H612 109.00 . . no
O9 C61 H613 109.00 . . no
H611 C61 H612 110.00 . . no
H611 C61 H613 110.00 . . no
H612 C61 H613 109.00 . . no
C62 C63 H631 119.00 . . no
C64 C63 H631 119.00 . . no
C63 C64 H641 120.00 . . no
C65 C64 H641 120.00 . . no
C64 C65 H651 119.00 . . no
C66 C65 H651 119.00 . . no
C66 C67 H671 120.00 . . no
C68 C67 H671 120.00 . . no
C67 C68 H681 120.00 . . no
C69 C68 H681 119.00 . . no
C68 C69 H691 120.00 . . no
C70 C69 H691 120.00 . . no
O10 C72 H721 109.00 . . no
O10 C72 H722 109.00 . . no
O10 C72 H723 109.00 . . no
H721 C72 H722 110.00 . . no
H721 C72 H723 110.00 . . no
H722 C72 H723 109.00 . . no
Cl1 C81 Cl2 111.69(18) . . yes
Cl1 C81 Cl3 109.0(3) . . yes
Cl2 C81 Cl3 111.4(2) . . yes
Cl1 C81 H811 108.00 . . no
Cl2 C81 H811 108.00 . . no
Cl3 C81 H811 108.00 . . no
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 P1 2.2379(6) . yes
Pd1 O1 2.1746(18) . yes
Pd1 N1 2.174(2) . yes
Pd1 C1 2.026(3) . yes
Pd2 N2 2.169(3) . yes
Pd2 C41 2.033(3) . yes
Pd2 P2 2.2373(8) . yes
Pd2 O6 2.184(2) . yes
Cl1 C81 1.752(5) . yes
Cl2 C81 1.740(4) . yes
Cl3 C81 1.723(4) . yes
S1 O1 1.4657(17) . yes
S1 C6 1.787(2) . yes
S1 O2 1.444(3) . yes
S1 O3 1.442(3) . yes
S2 C46 1.783(3) . yes
S2 O7 1.445(3) . yes
S2 O8 1.431(3) . yes
S2 O6 1.469(2) . yes
P1 C5 1.844(2) . yes
P1 C22 1.842(2) . yes
P1 C11 1.859(3) . yes
P2 C45 1.852(3) . yes
P2 C62 1.843(3) . yes
P2 C51 1.855(3) . yes
O4 C21 1.424(3) . yes
O4 C19 1.361(4) . yes
O5 C32 1.413(3) . yes
O5 C30 1.360(3) . yes
O9 C59 1.355(3) . yes
O9 C61 1.425(4) . yes
O10 C72 1.423(4) . yes
O10 C70 1.356(4) . yes
N1 C2 1.474(4) . yes
N1 C3 1.482(4) . yes
N1 C4 1.487(4) . yes
N2 C42 1.477(5) . yes
N2 C43 1.490(5) . yes
N2 C44 1.491(5) . yes
C4 C4 1.510(4) 3_575 no
C5 C10 1.396(3) . no
C5 C6 1.398(3) . no
C6 C7 1.399(3) . no
C7 C8 1.376(4) . no
C8 C9 1.383(4) . no
C9 C10 1.381(3) . no
C11 C12 1.378(4) . no
C11 C20 1.434(4) . no
C12 C13 1.411(4) . no
C13 C14 1.356(4) . no
C14 C15 1.416(4) . no
C15 C16 1.411(4) . no
C15 C20 1.433(4) . no
C16 C17 1.358(4) . no
C17 C18 1.405(5) . no
C18 C19 1.375(4) . no
C19 C20 1.425(3) . no
C22 C23 1.373(4) . no
C22 C31 1.453(4) . no
C23 C24 1.415(4) . no
C24 C25 1.360(4) . no
C25 C26 1.410(4) . no
C26 C27 1.416(4) . no
C26 C31 1.434(3) . no
C27 C28 1.356(4) . no
C28 C29 1.406(4) . no
C29 C30 1.375(4) . no
C30 C31 1.418(4) . no
C1 H12 0.9800 . no
C1 H11 0.9800 . no
C1 H13 0.9800 . no
C2 H21 0.9800 . no
C2 H22 0.9800 . no
C2 H23 0.9800 . no
C3 H33 0.9800 . no
C3 H31 0.9800 . no
C3 H32 0.9800 . no
C4 H41 0.9900 . no
C4 H42 0.9900 . no
C7 H71 0.9500 . no
C8 H81 0.9500 . no
C9 H91 0.9500 . no
C10 H101 0.9500 . no
C12 H121 0.9500 . no
C13 H131 0.9500 . no
C14 H141 0.9500 . no
C16 H161 0.9500 . no
C17 H171 0.9500 . no
C18 H181 0.9500 . no
C21 H211 0.9800 . no
C21 H213 0.9800 . no
C21 H212 0.9800 . no
C23 H231 0.9500 . no
C24 H241 0.9500 . no
C25 H251 0.9500 . no
C27 H271 0.9500 . no
C28 H281 0.9500 . no
C29 H291 0.9500 . no
C32 H323 0.9800 . no
C32 H321 0.9800 . no
C32 H322 0.9800 . no
C44 C44 1.528(4) 3_666 no
C45 C50 1.396(4) . no
C45 C46 1.402(4) . no
C46 C47 1.394(4) . no
C47 C48 1.375(4) . no
C48 C49 1.380(4) . no
C49 C50 1.384(4) . no
C51 C52 1.374(4) . no
C51 C60 1.448(4) . no
C52 C53 1.407(4) . no
C53 C54 1.355(5) . no
C54 C55 1.407(4) . no
C55 C56 1.419(4) . no
C55 C60 1.431(4) . no
C56 C57 1.347(6) . no
C57 C58 1.406(6) . no
C58 C59 1.375(4) . no
C59 C60 1.425(4) . no
C62 C63 1.379(4) . no
C62 C71 1.436(4) . no
C63 C64 1.406(4) . no
C64 C65 1.358(4) . no
C65 C66 1.411(5) . no
C66 C67 1.412(4) . no
C66 C71 1.429(4) . no
C67 C68 1.353(5) . no
C68 C69 1.406(5) . no
C69 C70 1.368(4) . no
C70 C71 1.432(4) . no
C41 H411 0.9800 . no
C41 H412 0.9800 . no
C41 H413 0.9800 . no
C42 H422 0.9800 . no
C42 H423 0.9800 . no
C42 H421 0.9800 . no
C43 H432 0.9800 . no
C43 H431 0.9800 . no
C43 H433 0.9800 . no
C44 H441 0.9900 . no
C44 H442 0.9900 . no
C47 H471 0.9500 . no
C48 H481 0.9500 . no
C49 H491 0.9500 . no
C50 H501 0.9500 . no
C52 H521 0.9500 . no
C53 H531 0.9500 . no
C54 H541 0.9500 . no
C56 H561 0.9500 . no
C57 H571 0.9500 . no
C58 H581 0.9500 . no
C61 H612 0.9800 . no
C61 H611 0.9800 . no
C61 H613 0.9800 . no
C63 H631 0.9500 . no
C64 H641 0.9500 . no
C65 H651 0.9500 . no
C67 H671 0.9500 . no
C68 H681 0.9500 . no
C69 H691 0.9500 . no
C72 H721 0.9800 . no
C72 H722 0.9800 . no
C72 H723 0.9800 . no
C81 H811 1.0000 . no
