#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/01/8000187.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_8000187
loop_
_publ_author_name
'Morohashi, Naoya'
'Akahira, Yuki'
'Tanaka, Shinya'
'Nishiyama, Kensuke'
'Kajiwara, Takashi'
'Hattori, Tetsutaro'
_publ_section_title
;
 Synthesis of a Sulfur-bridged Diphosphine Ligand and Its Unique
 Complexation Properties toward Palladium(II) Ion
;
_journal_issue                   4
_journal_name_full               'Chemistry Letters'
_journal_page_first              418
_journal_paper_doi               10.1246/cl.2008.418
_journal_volume                  37
_journal_year                    2008
_chemical_formula_sum            'C46.5 H49 Cl9 P2 Pd2 S'
_chemical_formula_weight         1233.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.272(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0327(14)
_cell_length_b                   16.3617(14)
_cell_length_c                   19.3823(15)
_cell_measurement_temperature    100(2)
_cell_volume                     5070.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.2238
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34518
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.8793
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         11644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                5282
_reflns_number_total             11644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            37-418sup1.cif
_cod_data_source_block           complex10
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C46.50 H49 Cl9 P2 Pd2 S'
_cod_database_code               8000187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9632(4) 0.3770(4) 0.2679(3) 0.0242(17) Uani 1 1 d . B .
C2 C 0.9458(4) 0.2947(4) 0.2723(3) 0.0196(15) Uani 1 1 d . . .
C3 C 0.8913(4) 0.2648(4) 0.3181(3) 0.0276(18) Uani 1 1 d . . .
H1 H 0.8810 0.2077 0.3198 0.033 Uiso 1 1 calc R . .
C4 C 0.8517(5) 0.3160(5) 0.3611(3) 0.037(2) Uani 1 1 d . C .
C5 C 0.8647(5) 0.4003(5) 0.3520(4) 0.049(3) Uani 1 1 d . . .
H2 H 0.8343 0.4375 0.3781 0.059 Uiso 1 1 calc R . .
C6 C 0.9181(5) 0.4308(4) 0.3080(4) 0.042(2) Uani 1 1 d . . .
H3 H 0.9253 0.4882 0.3041 0.051 Uiso 1 1 calc R . .
C7 C 0.7929(5) 0.2850(5) 0.4149(4) 0.050(2) Uiso 1 1 d . . .
C8 C 1.0314(4) 0.0736(4) 0.2636(3) 0.0187(15) Uani 1 1 d . . .
C9 C 1.0770(4) 0.0192(4) 0.3063(4) 0.0327(19) Uani 1 1 d . . .
H4 H 1.0672 -0.0378 0.3013 0.039 Uiso 1 1 calc R . .
C10 C 1.1364(4) 0.0469(4) 0.3558(3) 0.0329(19) Uani 1 1 d . . .
H5 H 1.1668 0.0080 0.3842 0.039 Uiso 1 1 calc R . .
C11 C 1.1538(4) 0.1301(4) 0.3659(3) 0.0225(16) Uani 1 1 d . . .
C12 C 1.1108(4) 0.1840(4) 0.3221(3) 0.0234(16) Uani 1 1 d . . .
H6 H 1.1221 0.2409 0.3257 0.028 Uiso 1 1 calc R . .
C13 C 1.0507(4) 0.1555(4) 0.2727(3) 0.0191(15) Uani 1 1 d . . .
C14 C 1.2163(4) 0.1582(4) 0.4248(3) 0.0258(17) Uani 1 1 d . . .
C15 C 1.1906(5) 0.1199(5) 0.4921(3) 0.048(2) Uani 1 1 d . . .
H7 H 1.1345 0.1390 0.5013 0.072 Uiso 1 1 calc R . .
H8 H 1.2306 0.1361 0.5304 0.072 Uiso 1 1 calc R . .
H9 H 1.1902 0.0603 0.4877 0.072 Uiso 1 1 calc R . .
C16 C 1.2182(4) 0.2513(4) 0.4318(3) 0.036(2) Uani 1 1 d . . .
H10 H 1.1623 0.2712 0.4404 0.053 Uiso 1 1 calc R . .
H11 H 1.2358 0.2756 0.3890 0.053 Uiso 1 1 calc R . .
H12 H 1.2578 0.2668 0.4706 0.053 Uiso 1 1 calc R . .
C17 C 1.3046(5) 0.1289(5) 0.4111(4) 0.047(2) Uani 1 1 d . . .
H13 H 1.3444 0.1472 0.4488 0.071 Uiso 1 1 calc R . .
H14 H 1.3205 0.1518 0.3672 0.071 Uiso 1 1 calc R . .
H15 H 1.3053 0.0691 0.4085 0.071 Uiso 1 1 calc R . .
S1 S 0.99658(10) 0.22788(10) 0.21515(8) 0.0182(4) Uani 1 1 d . . .
P1 P 0.94737(10) 0.04290(10) 0.20048(8) 0.0156(4) Uani 1 1 d . D .
P2 P 1.04655(12) 0.41278(11) 0.21685(9) 0.0249(5) Uani 1 1 d . . .
Pd1 Pd 0.90261(3) 0.15675(3) 0.14718(2) 0.01657(13) Uani 1 1 d . . .
Pd2 Pd 1.08698(3) 0.30416(3) 0.15946(2) 0.01913(14) Uani 1 1 d . B .
Cl1 Cl 0.80450(11) 0.08008(11) 0.08340(8) 0.0285(4) Uani 1 1 d . . .
Cl2 Cl 0.86344(12) 0.28007(10) 0.09312(8) 0.0316(5) Uani 1 1 d . . .
Cl3 Cl 1.12272(10) 0.18342(10) 0.10351(8) 0.0266(4) Uani 1 1 d . . .
Cl4 Cl 1.17600(11) 0.38585(10) 0.10226(9) 0.0301(4) Uani 1 1 d . . .
C18 C 0.8675(4) -0.0019(4) 0.2497(3) 0.0176(15) Uani 1 1 d . . .
C19 C 0.8011(5) 0.0474(5) 0.2657(4) 0.0321(19) Uani 1 1 d . . .
H16 H 0.792(3) 0.106(3) 0.243(3) 0.011(15) Uiso 1 1 d . . .
C20 C 0.7406(5) 0.0170(5) 0.3057(4) 0.040(2) Uani 1 1 d . . .
H17 H 0.6962 0.0516 0.3175 0.048 Uiso 1 1 calc R . .
C21 C 0.7434(5) -0.0617(5) 0.3285(4) 0.038(2) Uani 1 1 d . . .
H18 H 0.7017 -0.0816 0.3565 0.046 Uiso 1 1 calc R . .
C22 C 0.8057(5) -0.1114(4) 0.3111(4) 0.0352(19) Uani 1 1 d . . .
H19 H 0.8063 -0.1669 0.3254 0.042 Uiso 1 1 calc R . .
C23 C 0.8692(4) -0.0822(4) 0.2724(3) 0.0282(18) Uani 1 1 d . . .
H20 H 0.9136 -0.1173 0.2616 0.034 Uiso 1 1 calc R . .
C24 C 1.0054(4) 0.4971(4) 0.1640(3) 0.0234(17) Uani 1 1 d . B .
C25 C 0.9686(4) 0.4797(4) 0.0996(4) 0.0308(19) Uani 1 1 d . . .
H21 H 0.9657 0.4247 0.0839 0.037 Uiso 1 1 calc R B .
C26 C 0.9358(5) 0.5416(5) 0.0575(4) 0.038(2) Uani 1 1 d . B .
H22 H 0.9086 0.5291 0.0135 0.046 Uiso 1 1 calc R . .
C27 C 0.9426(5) 0.6210(5) 0.0794(5) 0.046(2) Uani 1 1 d . . .
H23 H 0.9220 0.6637 0.0497 0.055 Uiso 1 1 calc R B .
C28 C 0.9789(5) 0.6398(5) 0.1443(5) 0.051(2) Uani 1 1 d . B .
H24 H 0.9820 0.6950 0.1595 0.062 Uiso 1 1 calc R . .
C29 C 1.0110(5) 0.5780(4) 0.1873(4) 0.039(2) Uani 1 1 d . . .
H25 H 1.0364 0.5904 0.2319 0.046 Uiso 1 1 calc R B .
C30 C 0.9898(4) -0.0343(4) 0.1468(3) 0.0183(15) Uani 1 1 d . . .
C31 C 1.0496(4) -0.1474(4) 0.0545(3) 0.0303(18) Uani 1 1 d . . .
H26 H 1.0626 -0.1895 0.0233 0.036 Uiso 1 1 calc R A 3
C32A C 1.1116(12) 0.4561(12) 0.2820(9) 0.024(5) Uiso 0.50 1 d P B 1
C33A C 1.1057(9) 0.4400(9) 0.3509(7) 0.017(4) Uiso 0.50 1 d P B 1
H27A H 1.0623 0.4060 0.3653 0.020 Uiso 0.50 1 calc PR B 1
C34A C 1.1633(10) 0.4738(9) 0.3990(8) 0.027(4) Uiso 0.50 1 d P B 1
H28A H 1.1623 0.4601 0.4465 0.032 Uiso 0.50 1 calc PR B 1
C35A C 1.2218(9) 0.5272(9) 0.3780(7) 0.025(4) Uiso 0.50 1 d P B 1
H29A H 1.2593 0.5525 0.4117 0.029 Uiso 0.50 1 calc PR B 1
C36A C 1.2275(9) 0.5446(9) 0.3105(7) 0.023(4) Uiso 0.50 1 d P B 1
H30A H 1.2700 0.5804 0.2970 0.027 Uiso 0.50 1 calc PR B 1
C37A C 1.1698(10) 0.5094(10) 0.2595(8) 0.027(4) Uiso 0.50 1 d P B 1
H31A H 1.1716 0.5222 0.2119 0.032 Uiso 0.50 1 calc PR B 1
C38A C 0.7757(10) 0.1977(9) 0.4181(8) 0.042(4) Uiso 0.50 1 d P C 1
H32A H 0.7608 0.1770 0.3713 0.062 Uiso 0.50 1 calc PR C 1
H33A H 0.7291 0.1883 0.4471 0.062 Uiso 0.50 1 calc PR C 1
H34A H 0.8255 0.1691 0.4380 0.062 Uiso 0.50 1 calc PR C 1
C39A C 0.8157(10) 0.3180(10) 0.4838(8) 0.043(5) Uiso 0.50 1 d P C 1
H35A H 0.8264 0.3768 0.4803 0.065 Uiso 0.50 1 calc PR C 1
H36A H 0.8663 0.2906 0.5036 0.065 Uiso 0.50 1 calc PR C 1
H37A H 0.7699 0.3088 0.5136 0.065 Uiso 0.50 1 calc PR C 1
C40A C 0.6919(9) 0.3241(9) 0.3969(7) 0.042(4) Uiso 0.50 1 d P C 1
H38A H 0.6945 0.3839 0.3939 0.063 Uiso 0.50 1 calc PR C 1
H39A H 0.6566 0.3085 0.4339 0.063 Uiso 0.50 1 calc PR C 1
H40A H 0.6680 0.3020 0.3528 0.063 Uiso 0.50 1 calc PR C 1
C41A C 1.0325(8) -0.1016(8) 0.1710(7) 0.025(3) Uiso 0.50 1 d P D 3
H41A H 1.0411 -0.1106 0.2194 0.030 Uiso 0.50 1 calc PR D 3
C42A C 1.0632(8) -0.1566(8) 0.1256(6) 0.022(3) Uiso 0.50 1 d P D 3
H42A H 1.0946 -0.2022 0.1435 0.026 Uiso 0.50 1 calc PR D 3
C43A C 1.0153(9) -0.0719(9) 0.0312(7) 0.034(4) Uiso 0.50 1 d P D 3
H43A H 1.0132 -0.0589 -0.0166 0.040 Uiso 0.50 1 calc PR D 3
C44A C 0.9848(8) -0.0168(8) 0.0770(7) 0.028(3) Uiso 0.50 1 d P D 3
H44A H 0.9604 0.0331 0.0605 0.033 Uiso 0.50 1 calc PR D 3
C45 C 0.6161(6) 0.1859(5) 0.0967(4) 0.055(2) Uani 1 1 d . . .
Cl5 Cl 0.55331(18) 0.11232(17) 0.05158(15) 0.0881(9) Uani 1 1 d . E 3
Cl6 Cl 0.61839(16) 0.16797(15) 0.18700(12) 0.0713(8) Uani 1 1 d . E .
C46 C 0.4562(10) 0.4694(10) -0.0488(8) 0.020(4) Uiso 0.40 1 d P . 2
Cl10 Cl 0.5233(5) 0.5423(5) -0.0066(4) 0.096(2) Uiso 0.40 1 d P . 2
Cl9 Cl 0.4660(5) 0.3917(6) 0.0471(4) 0.118(3) Uiso 0.40 1 d P . 2
C47 C 0.3308(7) 0.2454(7) 0.1590(5) 0.090(4) Uani 1 1 d . . .
Cl9A Cl 0.3060(5) 0.2476(5) 0.2396(4) 0.113(3) Uiso 0.50 1 d P F 1
Cl9B Cl 0.2996(5) 0.2952(5) 0.2528(4) 0.125(3) Uiso 0.50 1 d P F 2
Cl8B Cl 0.4292(4) 0.2457(4) 0.1742(3) 0.0838(17) Uiso 0.50 1 d P F 2
Cl8A Cl 0.4217(4) 0.3037(4) 0.1303(3) 0.0907(18) Uiso 0.50 1 d P F 1
C41B C 1.0702(9) -0.0392(8) 0.1345(6) 0.026(3) Uiso 0.50 1 d P D 4
H41B H 1.1088 -0.0026 0.1576 0.032 Uiso 0.50 1 calc PR D 4
C42B C 1.1004(9) -0.0981(8) 0.0871(7) 0.026(3) Uiso 0.50 1 d P D 4
H42B H 1.1584 -0.1004 0.0801 0.031 Uiso 0.50 1 calc PR D 4
C43B C 0.9602(8) -0.1471(8) 0.0665(6) 0.022(3) Uiso 0.50 1 d P D 4
H43B H 0.9227 -0.1850 0.0436 0.027 Uiso 0.50 1 calc PR D 4
C44B C 0.9326(8) -0.0902(7) 0.1119(6) 0.021(3) Uiso 0.50 1 d P D 4
H44B H 0.8750 -0.0881 0.1201 0.025 Uiso 0.50 1 calc PR D 4
C32B C 1.1352(11) 0.4492(11) 0.2796(9) 0.019(5) Uiso 0.50 1 d P B 2
C37B C 1.2004(9) 0.4977(9) 0.2601(7) 0.015(4) Uiso 0.50 1 d P B 2
H31B H 1.2008 0.5131 0.2128 0.018 Uiso 0.50 1 calc PR B 2
C36B C 1.2659(10) 0.5255(10) 0.3065(8) 0.034(4) Uiso 0.50 1 d P B 2
H30B H 1.3100 0.5582 0.2914 0.041 Uiso 0.50 1 calc PR B 2
C35B C 1.2634(9) 0.5031(9) 0.3746(7) 0.028(4) Uiso 0.50 1 d P B 2
H29B H 1.3070 0.5208 0.4071 0.033 Uiso 0.50 1 calc PR B 2
C34B C 1.1992(10) 0.4556(9) 0.3976(8) 0.027(4) Uiso 0.50 1 d P B 2
H28B H 1.1985 0.4424 0.4453 0.032 Uiso 0.50 1 calc PR B 2
C33B C 1.1365(10) 0.4276(9) 0.3510(7) 0.020(4) Uiso 0.50 1 d P B 2
H27B H 1.0937 0.3936 0.3666 0.024 Uiso 0.50 1 calc PR B 2
C39B C 0.7829(9) 0.3429(9) 0.4699(7) 0.022(3) Uiso 0.50 1 d P C 2
H36B H 0.8380 0.3595 0.4903 0.033 Uiso 0.50 1 calc PR C 2
H37B H 0.7511 0.3175 0.5054 0.033 Uiso 0.50 1 calc PR C 2
H35B H 0.7527 0.3911 0.4511 0.033 Uiso 0.50 1 calc PR C 2
C38B C 0.8520(11) 0.2048(11) 0.4521(9) 0.067(6) Uiso 0.50 1 d P C 2
H34B H 0.8988 0.2269 0.4817 0.100 Uiso 0.50 1 calc PR C 2
H32B H 0.8736 0.1713 0.4155 0.100 Uiso 0.50 1 calc PR C 2
H33B H 0.8167 0.1711 0.4799 0.100 Uiso 0.50 1 calc PR C 2
C40B C 0.7271(10) 0.2467(11) 0.3751(8) 0.054(5) Uiso 0.50 1 d P C 2
H40B H 0.7502 0.2092 0.3420 0.081 Uiso 0.50 1 calc PR C 2
H38B H 0.6929 0.2882 0.3499 0.081 Uiso 0.50 1 calc PR C 2
H39B H 0.6924 0.2160 0.4055 0.081 Uiso 0.50 1 calc PR C 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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'
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
C2 C1 C6 117.4(6) . .
C2 C1 P2 120.6(5) . .
C6 C1 P2 121.8(5) . .
C1 C2 C3 121.8(6) . .
C1 C2 S1 116.9(5) . .
C3 C2 S1 121.2(5) . .
C4 C3 C2 121.2(6) . .
C3 C4 C5 116.3(6) . .
C3 C4 C7 123.0(7) . .
C5 C4 C7 120.7(7) . .
C6 C5 C4 123.3(7) . .
C5 C6 C1 119.5(7) . .
C40B C7 C39B 125.2(11) . .
C40B C7 C38A 56.6(9) . .
C39B C7 C38A 125.5(10) . .
C40B C7 C39A 142.5(11) . .
C39B C7 C39A 28.0(8) . .
C38A C7 C39A 111.1(10) . .
C40B C7 C4 104.2(9) . .
C39B C7 C4 113.0(8) . .
C38A C7 C4 118.5(8) . .
C39A C7 C4 111.8(9) . .
C40B C7 C38B 104.7(11) . .
C39B C7 C38B 106.1(10) . .
C38A C7 C38B 48.9(8) . .
C39A C7 C38B 79.0(10) . .
C4 C7 C38B 100.7(8) . .
C40B C7 C40A 53.8(9) . .
C39B C7 C40A 75.8(8) . .
C38A C7 C40A 101.0(10) . .
C39A C7 C40A 102.3(10) . .
C4 C7 C40A 110.3(7) . .
C38B C7 C40A 145.4(10) . .
C13 C8 C9 116.2(6) . .
C13 C8 P1 120.0(5) . .
C9 C8 P1 123.7(5) . .
C10 C9 C8 120.8(7) . .
C9 C10 C11 122.4(6) . .
C12 C11 C10 116.9(6) . .
C12 C11 C14 122.6(6) . .
C10 C11 C14 120.5(6) . .
C11 C12 C13 120.2(6) . .
C8 C13 C12 123.4(6) . .
C8 C13 S1 117.6(5) . .
C12 C13 S1 119.0(5) . .
C16 C14 C11 111.9(6) . .
C16 C14 C15 109.6(6) . .
C11 C14 C15 108.0(5) . .
C16 C14 C17 108.2(6) . .
C11 C14 C17 109.8(6) . .
C15 C14 C17 109.3(6) . .
C2 S1 C13 103.8(3) . .
C2 S1 Pd2 107.2(2) . .
C13 S1 Pd2 111.3(2) . .
C2 S1 Pd1 111.2(2) . .
C13 S1 Pd1 107.0(2) . .
Pd2 S1 Pd1 115.69(7) . .
C30 P1 C18 109.5(3) . .
C30 P1 C8 106.8(3) . .
C18 P1 C8 106.0(3) . .
C30 P1 Pd1 116.2(2) . .
C18 P1 Pd1 111.6(2) . .
C8 P1 Pd1 106.1(2) . .
C32A P2 C24 105.9(7) . .
C32A P2 C1 99.4(6) . .
C24 P2 C1 107.5(3) . .
C32A P2 C32B 11.5(9) . .
C24 P2 C32B 110.3(6) . .
C1 P2 C32B 107.4(6) . .
C32A P2 Pd2 120.8(6) . .
C24 P2 Pd2 115.7(2) . .
C1 P2 Pd2 105.6(2) . .
C32B P2 Pd2 109.9(6) . .
P1 Pd1 S1 89.00(6) . .
P1 Pd1 Cl1 88.68(6) . .
S1 Pd1 Cl1 176.66(6) . .
P1 Pd1 Cl2 176.51(7) . .
S1 Pd1 Cl2 87.81(6) . .
Cl1 Pd1 Cl2 94.57(6) . .
P2 Pd2 S1 88.92(6) . .
P2 Pd2 Cl4 89.49(7) . .
S1 Pd2 Cl4 177.97(7) . .
P2 Pd2 Cl3 175.64(7) . .
S1 Pd2 Cl3 86.73(6) . .
Cl4 Pd2 Cl3 94.87(6) . .
C23 C18 C19 118.5(6) . .
C23 C18 P1 123.6(5) . .
C19 C18 P1 117.9(5) . .
C20 C19 C18 120.0(7) . .
C21 C20 C19 121.0(7) . .
C22 C21 C20 119.7(7) . .
C21 C22 C23 120.8(7) . .
C18 C23 C22 119.9(7) . .
C25 C24 C29 120.2(7) . .
C25 C24 P2 118.0(5) . .
C29 C24 P2 121.8(6) . .
C24 C25 C26 120.4(7) . .
C27 C26 C25 119.6(8) . .
C26 C27 C28 120.8(8) . .
C27 C28 C29 119.9(7) . .
C28 C29 C24 119.0(8) . .
C41B C30 C41A 62.9(8) . .
C41B C30 C44A 79.8(8) . .
C41A C30 C44A 119.8(9) . .
C41B C30 C44B 118.2(9) . .
C41A C30 C44B 86.2(8) . .
C44A C30 C44B 71.4(8) . .
C41B C30 P1 124.0(7) . .
C41A C30 P1 124.8(7) . .
C44A C30 P1 115.1(7) . .
C44B C30 P1 117.8(6) . .
C42B C31 C42A 62.0(8) . .
C42B C31 C43A 79.9(9) . .
C42A C31 C43A 116.2(9) . .
C42B C31 C43B 120.9(10) . .
C42A C31 C43B 85.8(8) . .
C43A C31 C43B 71.7(8) . .
C33A C32A C37A 121.9(16) . .
C33A C32A P2 123.5(14) . .
C37A C32A P2 114.6(13) . .
C32A C33A C34A 119.4(15) . .
C35A C34A C33A 119.7(14) . .
C36A C35A C34A 121.4(14) . .
C35A C36A C37A 120.0(14) . .
C32A C37A C36A 117.3(15) . .
C30 C41A C42A 120.3(12) . .
C41A C42A C31 121.8(12) . .
C44A C43A C31 120.9(13) . .
C30 C44A C43A 119.8(13) . .
Cl5 C45 Cl6 110.3(5) . .
Cl10 C46 Cl10 62.9(10) 3_665 .
Cl10 C46 Cl9 27.1(7) 3_665 .
Cl10 C46 Cl9 89.8(9) . .
C46 Cl10 Cl9 130.9(12) 3_665 3_665
C46 Cl10 Cl10 78.7(11) 3_665 3_665
Cl9 Cl10 Cl10 149.6(10) 3_665 3_665
C46 Cl10 C46 117.1(10) 3_665 .
Cl9 Cl10 C46 111.7(10) 3_665 .
Cl10 Cl10 C46 38.3(5) 3_665 .
Cl10 Cl9 C46 22.1(6) 3_665 .
Cl8B C47 Cl9A 97.6(6) . .
Cl8B C47 Cl8A 42.4(3) . .
Cl9A C47 Cl8A 121.6(6) . .
Cl8B C47 Cl9B 97.9(6) . .
Cl9A C47 Cl9B 21.8(4) . .
Cl8A C47 Cl9B 107.7(6) . .
C30 C41B C42B 122.1(12) . .
C31 C42B C41B 120.3(12) . .
C44B C43B C31 117.8(11) . .
C43B C44B C30 120.7(11) . .
C37B C32B C33B 116.7(15) . .
C37B C32B P2 123.3(12) . .
C33B C32B P2 120.1(13) . .
C32B C37B C36B 123.5(14) . .
C35B C36B C37B 117.1(14) . .
C36B C35B C34B 122.1(15) . .
C33B C34B C35B 119.9(14) . .
C34B C33B C32B 120.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.378(8) .
C1 C6 1.411(9) .
C1 P2 1.817(7) .
C2 C3 1.381(8) .
C2 S1 1.795(6) .
C3 C4 1.370(9) .
C4 C5 1.409(10) .
C4 C7 1.543(10) .
C5 C6 1.348(9) .
C7 C40B 1.408(16) .
C7 C39B 1.443(14) .
C7 C38A 1.457(16) .
C7 C39A 1.461(16) .
C7 C38B 1.742(18) .
C7 C40A 1.752(16) .
C8 C13 1.385(8) .
C8 C9 1.386(8) .
C8 P1 1.821(6) .
C9 C10 1.377(9) .
C10 C11 1.401(9) .
C11 C12 1.373(8) .
C11 C14 1.532(8) .
C12 C13 1.388(8) .
C13 S1 1.804(6) .
C14 C16 1.531(9) .
C14 C15 1.532(9) .
C14 C17 1.536(9) .
S1 Pd2 2.2486(17) .
S1 Pd1 2.2504(17) .
P1 C30 1.801(6) .
P1 C18 1.808(6) .
P1 Pd1 2.2230(17) .
P2 C32A 1.728(19) .
P2 C24 1.813(7) .
P2 C32B 1.896(18) .
P2 Pd2 2.2189(18) .
Pd1 Cl1 2.2990(17) .
Pd1 Cl2 2.3379(17) .
Pd2 Cl4 2.2997(18) .
Pd2 Cl3 2.3452(17) .
C18 C23 1.385(8) .
C18 C19 1.388(9) .
C19 C20 1.379(9) .
C20 C21 1.361(10) .
C21 C22 1.350(9) .
C22 C23 1.393(9) .
C24 C25 1.371(9) .
C24 C29 1.399(9) .
C25 C26 1.381(9) .
C26 C27 1.370(10) .
C27 C28 1.381(11) .
C28 C29 1.383(10) .
C30 C41B 1.330(14) .
C30 C41A 1.361(14) .
C30 C44A 1.379(14) .
C30 C44B 1.429(13) .
C31 C42B 1.280(14) .
C31 C42A 1.387(13) .
C31 C43A 1.414(15) .
C31 C43B 1.469(13) .
C32A C33A 1.37(2) .
C32A C37A 1.37(2) .
C33A C34A 1.38(2) .
C34A C35A 1.365(19) .
C35A C36A 1.349(17) .
C36A C37A 1.42(2) .
C41A C42A 1.375(16) .
C43A C44A 1.380(17) .
C45 Cl5 1.761(9) .
C45 Cl6 1.772(8) .
C46 Cl10 1.117(15) 3_665
C46 Cl10 1.766(17) .
C46 Cl9 2.248(18) .
Cl10 C46 1.117(15) 3_665
Cl10 Cl9 1.353(10) 3_665
Cl10 Cl10 1.603(15) 3_665
Cl9 Cl10 1.353(10) 3_665
C47 Cl8B 1.582(11) .
C47 Cl9A 1.641(11) .
C47 Cl8A 1.862(11) .
C47 Cl9B 2.086(13) .
C41B C42B 1.440(17) .
C43B C44B 1.377(16) .
C32B C37B 1.39(2) .
C32B C33B 1.43(2) .
C37B C36B 1.41(2) .
C36B C35B 1.372(18) .
C35B C34B 1.391(19) .
C34B C33B 1.38(2) .
