#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:10:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178638 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/49/4074916.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_4074916
loop_
_publ_author_name
'Kudoh, Kenichi'
'Okamoto, Toshihiro'
'Yamaguchi, Shigehiro'
_publ_section_title
;
 Reactions of Fused Polycyclic 1,2-Dithiins with Transition
 Metals:  Synthesis of Heteroacenes via Desulfurization
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2374
_journal_paper_doi               10.1021/om051000g
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C45 H52 Cl2 N P Pd S6 Si2'
_chemical_formula_weight         1063.69
_chemical_name_common            Paladium-Complex
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.384(3)
_cell_angle_beta                 96.225(5)
_cell_angle_gamma                106.675(7)
_cell_formula_units_Z            2
_cell_length_a                   10.886(4)
_cell_length_b                   12.357(5)
_cell_length_c                   19.233(7)
_cell_measurement_reflns_used    5739
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0494
_cell_volume                     2461.8(16)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15468
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   1.0000
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0961P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                6165
_reflns_number_total             8292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051000gsi20051120_092336.cif
_cod_data_source_block           Paladium_complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_cell_volume        2461.7(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.38807(3) 0.43188(3) -0.071103(19) 0.01465(14) Uani 1 1 d .
S1 S 0.26513(13) 0.48258(11) -0.16393(7) 0.0238(3) Uani 1 1 d .
C1 C 0.2664(4) 0.6250(4) -0.1579(3) 0.0162(11) Uani 1 1 d .
C2 C 0.2702(5) 0.6884(4) -0.2196(3) 0.0187(11) Uani 1 1 d .
S2 S 0.29596(13) 0.66437(11) -0.30378(7) 0.0243(3) Uani 1 1 d .
C3 C 0.2971(5) 0.8012(5) -0.3274(3) 0.0284(13) Uani 1 1 d .
C4 C 0.2787(5) 0.8618(5) -0.2723(3) 0.0274(13) Uani 1 1 d .
H16 H 0.2765 0.9380 -0.2746 0.033 Uiso 1 1 calc R
C5 C 0.2631(5) 0.7980(4) -0.2104(3) 0.0218(12) Uani 1 1 d .
S3 S 0.24775(14) 0.82475(12) -0.12374(7) 0.0259(3) Uani 1 1 d .
C6 C 0.2537(4) 0.6886(4) -0.1014(3) 0.0193(11) Uani 1 1 d .
C7 C 0.2443(4) 0.6542(4) -0.0292(3) 0.0182(11) Uani 1 1 d .
S4 S 0.47977(11) 0.61681(10) -0.02168(6) 0.0142(3) Uani 1 1 d .
C8 C 0.3322(4) 0.6150(4) 0.0116(3) 0.0161(11) Uani 1 1 d .
C9 C 0.2896(5) 0.5789(4) 0.0771(3) 0.0183(11) Uani 1 1 d .
S5 S 0.34669(12) 0.52085(11) 0.15032(7) 0.0205(3) Uani 1 1 d .
C10 C 0.2091(5) 0.5152(5) 0.1912(3) 0.0243(12) Uani 1 1 d .
C11 C 0.1245(5) 0.5558(5) 0.1494(3) 0.0256(13) Uani 1 1 d .
H17 H 0.0438 0.5591 0.1622 0.031 Uiso 1 1 calc R
C12 C 0.1697(5) 0.5922(5) 0.0851(3) 0.0217(12) Uani 1 1 d .
S6 S 0.10767(12) 0.64859(12) 0.01195(7) 0.0247(3) Uani 1 1 d .
Si1 Si 0.32873(17) 0.84917(15) -0.41771(9) 0.0338(4) Uani 1 1 d .
C13 C 0.4299(7) 0.7652(6) -0.4521(4) 0.0516(19) Uani 1 1 d .
H18 H 0.4483 0.7882 -0.4994 0.077 Uiso 1 1 calc R
H19 H 0.3831 0.6845 -0.4534 0.077 Uiso 1 1 calc R
H20 H 0.5113 0.7791 -0.4213 0.077 Uiso 1 1 calc R
C14 C 0.4184(7) 1.0041(6) -0.4086(4) 0.053(2) Uani 1 1 d .
H21 H 0.4371 1.0328 -0.4549 0.080 Uiso 1 1 calc R
H22 H 0.4996 1.0150 -0.3781 0.080 Uiso 1 1 calc R
H23 H 0.3654 1.0451 -0.3882 0.080 Uiso 1 1 calc R
C15 C 0.1678(7) 0.8217(7) -0.4749(4) 0.053(2) Uani 1 1 d .
C16 C 0.0963(9) 0.6993(8) -0.4788(5) 0.093(3) Uani 1 1 d .
H24 H 0.1475 0.6566 -0.4995 0.139 Uiso 1 1 calc R
H25 H 0.0135 0.6871 -0.5078 0.139 Uiso 1 1 calc R
H26 H 0.0810 0.6734 -0.4316 0.139 Uiso 1 1 calc R
C17 C 0.0837(8) 0.8845(9) -0.4436(5) 0.077(3) Uani 1 1 d .
H27 H 0.1278 0.9658 -0.4409 0.115 Uiso 1 1 calc R
H28 H 0.0681 0.8582 -0.3965 0.115 Uiso 1 1 calc R
H29 H 0.0011 0.8699 -0.4733 0.115 Uiso 1 1 calc R
C18 C 0.1885(9) 0.8637(10) -0.5490(4) 0.091(3) Uani 1 1 d .
H30 H 0.2335 0.9448 -0.5463 0.136 Uiso 1 1 calc R
H31 H 0.1046 0.8501 -0.5773 0.136 Uiso 1 1 calc R
H32 H 0.2404 0.8228 -0.5707 0.136 Uiso 1 1 calc R
Si2 Si 0.17903(15) 0.45941(15) 0.28121(8) 0.0290(4) Uani 1 1 d .
C19 C 0.1093(7) 0.3026(6) 0.2738(4) 0.0507(19) Uani 1 1 d .
H33 H 0.0304 0.2830 0.2408 0.076 Uiso 1 1 calc R
H34 H 0.0889 0.2739 0.3198 0.076 Uiso 1 1 calc R
H35 H 0.1721 0.2687 0.2569 0.076 Uiso 1 1 calc R
C20 C 0.0580(6) 0.5258(6) 0.3111(3) 0.0447(18) Uani 1 1 d .
H36 H 0.0950 0.6081 0.3145 0.067 Uiso 1 1 calc R
H37 H 0.0359 0.4981 0.3571 0.067 Uiso 1 1 calc R
H38 H -0.0199 0.5057 0.2774 0.067 Uiso 1 1 calc R
C21 C 0.3316(6) 0.5021(6) 0.3442(3) 0.0351(15) Uani 1 1 d .
C22 C 0.4314(6) 0.4455(7) 0.3232(4) 0.0489(19) Uani 1 1 d .
H39 H 0.3946 0.3632 0.3222 0.073 Uiso 1 1 calc R
H40 H 0.5088 0.4681 0.3573 0.073 Uiso 1 1 calc R
H41 H 0.4545 0.4693 0.2767 0.073 Uiso 1 1 calc R
C23 C 0.3894(7) 0.6298(6) 0.3459(4) 0.053(2) Uani 1 1 d .
H42 H 0.4095 0.6540 0.2990 0.079 Uiso 1 1 calc R
H43 H 0.4686 0.6516 0.3787 0.079 Uiso 1 1 calc R
H44 H 0.3272 0.6661 0.3611 0.079 Uiso 1 1 calc R
C24 C 0.2993(7) 0.4636(7) 0.4179(4) 0.058(2) Uani 1 1 d .
H45 H 0.2625 0.3812 0.4167 0.087 Uiso 1 1 calc R
H46 H 0.2367 0.4995 0.4330 0.087 Uiso 1 1 calc R
H47 H 0.3783 0.4856 0.4509 0.087 Uiso 1 1 calc R
P1 P 0.29293(12) 0.24255(11) -0.09469(7) 0.0158(3) Uani 1 1 d .
C25 C 0.1570(5) 0.1867(4) -0.1623(3) 0.0182(11) Uani 1 1 d .
C26 C 0.0534(5) 0.2328(5) -0.1639(3) 0.0264(13) Uani 1 1 d .
H1 H 0.0578 0.2940 -0.1327 0.032 Uiso 1 1 calc R
C27 C -0.0564(5) 0.1887(6) -0.2117(3) 0.0374(16) Uani 1 1 d .
H2 H -0.1266 0.2201 -0.2129 0.045 Uiso 1 1 calc R
C28 C -0.0633(6) 0.0995(6) -0.2572(3) 0.0421(18) Uani 1 1 d .
H3 H -0.1379 0.0701 -0.2899 0.051 Uiso 1 1 calc R
C29 C 0.0384(6) 0.0533(6) -0.2549(3) 0.0422(17) Uani 1 1 d .
H4 H 0.0334 -0.0085 -0.2858 0.051 Uiso 1 1 calc R
C30 C 0.1486(5) 0.0973(5) -0.2075(3) 0.0326(14) Uani 1 1 d .
H5 H 0.2183 0.0652 -0.2064 0.039 Uiso 1 1 calc R
C31 C 0.4159(4) 0.1767(4) -0.1120(3) 0.0169(11) Uani 1 1 d .
C32 C 0.4570(5) 0.1859(5) -0.1794(3) 0.0270(13) Uani 1 1 d .
H6 H 0.4154 0.2201 -0.2152 0.032 Uiso 1 1 calc R
C33 C 0.5576(5) 0.1452(5) -0.1933(3) 0.0349(15) Uani 1 1 d .
H7 H 0.5835 0.1494 -0.2390 0.042 Uiso 1 1 calc R
C34 C 0.6213(5) 0.0980(5) -0.1406(3) 0.0341(15) Uani 1 1 d .
H8 H 0.6898 0.0692 -0.1506 0.041 Uiso 1 1 calc R
C35 C 0.5847(5) 0.0929(5) -0.0732(3) 0.0295(14) Uani 1 1 d .
H9 H 0.6305 0.0636 -0.0367 0.035 Uiso 1 1 calc R
C36 C 0.4804(5) 0.1311(4) -0.0596(3) 0.0226(12) Uani 1 1 d .
H10 H 0.4537 0.1257 -0.0140 0.027 Uiso 1 1 calc R
C37 C 0.2224(4) 0.1826(4) -0.0168(3) 0.0196(11) Uani 1 1 d .
C38 C 0.1807(5) 0.2524(5) 0.0268(3) 0.0250(12) Uani 1 1 d .
H11 H 0.1982 0.3308 0.0188 0.030 Uiso 1 1 calc R
C39 C 0.1131(5) 0.2058(6) 0.0824(3) 0.0320(14) Uani 1 1 d .
H12 H 0.0818 0.2524 0.1112 0.038 Uiso 1 1 calc R
C40 C 0.0917(5) 0.0939(6) 0.0958(3) 0.0386(17) Uani 1 1 d .
H13 H 0.0493 0.0641 0.1351 0.046 Uiso 1 1 calc R
C41 C 0.1312(5) 0.0231(5) 0.0523(3) 0.0353(16) Uani 1 1 d .
H14 H 0.1149 -0.0549 0.0615 0.042 Uiso 1 1 calc R
C42 C 0.1950(5) 0.0673(4) -0.0047(3) 0.0237(12) Uani 1 1 d .
H15 H 0.2199 0.0190 -0.0355 0.028 Uiso 1 1 calc R
C43 C 0.2052(10) 0.3379(7) -0.3450(5) 0.075(3) Uani 1 1 d .
H48 H 0.2624 0.3808 -0.3043 0.090 Uiso 1 1 calc R
H49 H 0.1151 0.3165 -0.3334 0.090 Uiso 1 1 calc R
Cl1 Cl 0.2496(4) 0.2172(4) -0.3646(2) 0.1563(16) Uani 1 1 d .
Cl2 Cl 0.2193(4) 0.4211(3) -0.41925(19) 0.1345(13) Uani 1 1 d .
C44 C 0.6192(6) 0.8515(7) -0.2351(5) 0.0505(19) Uani 1 1 d .
N1 N 0.6505(7) 0.8981(6) -0.2843(4) 0.070(2) Uani 1 1 d .
C45 C 0.5814(7) 0.7917(7) -0.1737(4) 0.056(2) Uani 1 1 d .
H50 H 0.5427 0.7111 -0.1862 0.084 Uiso 1 1 calc R
H51 H 0.5182 0.8216 -0.1536 0.084 Uiso 1 1 calc R
H52 H 0.6574 0.8014 -0.1393 0.084 Uiso 1 1 calc R
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'
Si Si 0.0817 0.0704 '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'
Pd Pd -0.9988 1.0072 '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'
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
P1 Pd1 S1 92.97(5) . .
P1 Pd1 S4 87.96(5) . 2_665
S1 Pd1 S4 177.94(5) . 2_665
P1 Pd1 S4 167.68(5) . .
S1 Pd1 S4 95.77(5) . .
S4 Pd1 S4 83.60(5) 2_665 .
C1 S1 Pd1 112.98(17) . .
C6 C1 C2 110.2(5) . .
C6 C1 S1 130.1(4) . .
C2 C1 S1 119.4(4) . .
C5 C2 C1 115.3(5) . .
C5 C2 S2 110.5(4) . .
C1 C2 S2 133.9(4) . .
C2 S2 C3 92.6(3) . .
C4 C3 S2 111.1(4) . .
C4 C3 Si1 128.3(5) . .
S2 C3 Si1 120.5(3) . .
C3 C4 C5 112.4(5) . .
C2 C5 C4 113.4(5) . .
C2 C5 S3 110.2(4) . .
C4 C5 S3 136.2(4) . .
C5 S3 C6 91.4(3) . .
C1 C6 C7 127.4(5) . .
C1 C6 S3 112.8(4) . .
C7 C6 S3 119.8(4) . .
C8 C7 C6 125.9(5) . .
C8 C7 S6 112.4(4) . .
C6 C7 S6 121.5(4) . .
C8 S4 Pd1 106.69(17) . 2_665
C8 S4 Pd1 91.35(16) . .
Pd1 S4 Pd1 96.40(5) 2_665 .
C7 C8 C9 112.2(4) . .
C7 C8 S4 118.6(4) . .
C9 C8 S4 129.2(4) . .
C12 C9 C8 112.9(5) . .
C12 C9 S5 110.2(4) . .
C8 C9 S5 137.0(4) . .
C9 S5 C10 92.1(3) . .
C11 C10 S5 111.0(4) . .
C11 C10 Si2 123.9(4) . .
S5 C10 Si2 125.2(3) . .
C10 C11 C12 112.7(5) . .
C9 C12 C11 114.0(5) . .
C9 C12 S6 111.7(4) . .
C11 C12 S6 134.3(4) . .
C12 S6 C7 90.9(2) . .
C3 Si1 C13 107.3(3) . .
C3 Si1 C14 106.7(3) . .
C13 Si1 C14 111.3(3) . .
C3 Si1 C15 108.7(3) . .
C13 Si1 C15 110.8(4) . .
C14 Si1 C15 111.8(4) . .
C16 C15 C17 107.5(7) . .
C16 C15 C18 109.7(8) . .
C17 C15 C18 108.1(7) . .
C16 C15 Si1 110.8(6) . .
C17 C15 Si1 110.0(5) . .
C18 C15 Si1 110.7(5) . .
C19 Si2 C20 109.9(3) . .
C19 Si2 C21 111.3(3) . .
C20 Si2 C21 109.7(3) . .
C19 Si2 C10 109.2(3) . .
C20 Si2 C10 105.3(3) . .
C21 Si2 C10 111.3(3) . .
C23 C21 C22 109.3(5) . .
C23 C21 C24 109.7(6) . .
C22 C21 C24 107.7(6) . .
C23 C21 Si2 109.7(5) . .
C22 C21 Si2 111.3(4) . .
C24 C21 Si2 109.1(4) . .
C31 P1 C37 108.7(2) . .
C31 P1 C25 106.5(2) . .
C37 P1 C25 101.0(2) . .
C31 P1 Pd1 108.93(16) . .
C37 P1 Pd1 107.66(18) . .
C25 P1 Pd1 123.28(17) . .
C30 C25 C26 119.3(5) . .
C30 C25 P1 123.1(4) . .
C26 C25 P1 117.4(4) . .
C27 C26 C25 119.8(6) . .
C28 C27 C26 120.3(6) . .
C29 C28 C27 119.7(6) . .
C28 C29 C30 120.2(6) . .
C25 C30 C29 120.5(6) . .
C36 C31 C32 119.6(5) . .
C36 C31 P1 122.0(4) . .
C32 C31 P1 117.9(4) . .
C33 C32 C31 119.9(5) . .
C32 C33 C34 120.3(6) . .
C33 C34 C35 120.1(5) . .
C34 C35 C36 119.6(6) . .
C31 C36 C35 120.4(5) . .
C42 C37 C38 119.7(5) . .
C42 C37 P1 121.8(4) . .
C38 C37 P1 118.1(4) . .
C39 C38 C37 119.4(6) . .
C40 C39 C38 120.5(6) . .
C39 C40 C41 120.7(5) . .
C40 C41 C42 119.5(6) . .
C41 C42 C37 120.1(6) . .
Cl1 C43 Cl2 107.6(5) . .
N1 C44 C45 178.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.2902(15) .
Pd1 S1 2.3127(14) .
Pd1 S4 2.3602(14) 2_665
Pd1 S4 2.3618(15) .
S1 C1 1.759(5) .
C1 C6 1.378(7) .
C1 C2 1.426(7) .
C2 C5 1.389(7) .
C2 S2 1.710(5) .
S2 C3 1.751(6) .
C3 C4 1.358(8) .
C3 Si1 1.874(6) .
C4 C5 1.431(7) .
C5 S3 1.732(5) .
S3 C6 1.756(5) .
C6 C7 1.461(7) .
C7 C8 1.368(7) .
C7 S6 1.744(5) .
S4 C8 1.787(5) .
S4 Pd1 2.3602(13) 2_665
C8 C9 1.421(7) .
C9 C12 1.385(7) .
C9 S5 1.721(5) .
S5 C10 1.751(5) .
C10 C11 1.362(8) .
C10 Si2 1.894(5) .
C11 C12 1.410(7) .
C12 S6 1.732(5) .
Si1 C13 1.880(7) .
Si1 C14 1.880(7) .
Si1 C15 1.905(7) .
C15 C16 1.487(11) .
C15 C17 1.524(11) .
C15 C18 1.538(10) .
Si2 C19 1.865(7) .
Si2 C20 1.875(6) .
Si2 C21 1.885(6) .
C21 C23 1.520(9) .
C21 C22 1.535(9) .
C21 C24 1.544(9) .
P1 C31 1.811(5) .
P1 C37 1.822(5) .
P1 C25 1.827(5) .
C25 C30 1.378(8) .
C25 C26 1.399(7) .
C26 C27 1.397(8) .
C27 C28 1.382(10) .
C28 C29 1.381(10) .
C29 C30 1.396(8) .
C31 C36 1.382(7) .
C31 C32 1.411(7) .
C32 C33 1.379(8) .
C33 C34 1.391(9) .
C34 C35 1.393(9) .
C35 C36 1.397(8) .
C37 C42 1.395(7) .
C37 C38 1.398(8) .
C38 C39 1.397(7) .
C39 C40 1.366(9) .
C40 C41 1.391(10) .
C41 C42 1.394(8) .
C43 Cl1 1.747(9) .
C43 Cl2 1.759(9) .
C44 N1 1.143(10) .
C44 C45 1.433(11) .
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_4
P1 Pd1 S1 C1 163.45(19) . .
S4 Pd1 S1 C1 -79.8(14) 2_665 .
S4 Pd1 S1 C1 -7.84(19) . .
Pd1 S1 C1 C6 -44.5(5) . .
Pd1 S1 C1 C2 141.5(3) . .
C6 C1 C2 C5 1.2(6) . .
S1 C1 C2 C5 176.3(4) . .
C6 C1 C2 S2 174.3(4) . .
S1 C1 C2 S2 -10.6(7) . .
C5 C2 S2 C3 -0.1(4) . .
C1 C2 S2 C3 -173.5(5) . .
C2 S2 C3 C4 0.2(4) . .
C2 S2 C3 Si1 177.5(3) . .
S2 C3 C4 C5 -0.2(6) . .
Si1 C3 C4 C5 -177.2(4) . .
C1 C2 C5 C4 174.8(4) . .
S2 C2 C5 C4 0.1(6) . .
C1 C2 C5 S3 -1.4(6) . .
S2 C2 C5 S3 -176.1(2) . .
C3 C4 C5 C2 0.1(7) . .
C3 C4 C5 S3 174.8(5) . .
C2 C5 S3 C6 0.9(4) . .
C4 C5 S3 C6 -174.0(6) . .
C2 C1 C6 C7 179.0(5) . .
S1 C1 C6 C7 4.6(8) . .
C2 C1 C6 S3 -0.5(5) . .
S1 C1 C6 S3 -174.9(3) . .
C5 S3 C6 C1 -0.2(4) . .
C5 S3 C6 C7 -179.8(4) . .
C1 C6 C7 C8 56.5(8) . .
S3 C6 C7 C8 -124.0(5) . .
C1 C6 C7 S6 -118.0(5) . .
S3 C6 C7 S6 61.5(5) . .
P1 Pd1 S4 C8 -59.9(3) . .
S1 Pd1 S4 C8 75.00(17) . .
S4 Pd1 S4 C8 -106.96(17) 2_665 .
P1 Pd1 S4 Pd1 47.1(2) . 2_665
S1 Pd1 S4 Pd1 -178.03(5) . 2_665
S4 Pd1 S4 Pd1 0.0 2_665 2_665
C6 C7 C8 C9 -174.6(5) . .
S6 C7 C8 C9 0.3(6) . .
C6 C7 C8 S4 6.2(7) . .
S6 C7 C8 S4 -178.9(3) . .
Pd1 S4 C8 C7 171.9(4) 2_665 .
Pd1 S4 C8 C7 -91.1(4) . .
Pd1 S4 C8 C9 -7.3(5) 2_665 .
Pd1 S4 C8 C9 89.8(5) . .
C7 C8 C9 C12 -0.4(6) . .
S4 C8 C9 C12 178.8(4) . .
C7 C8 C9 S5 178.8(4) . .
S4 C8 C9 S5 -2.0(9) . .
C12 C9 S5 C10 -0.1(4) . .
C8 C9 S5 C10 -179.4(6) . .
C9 S5 C10 C11 0.4(5) . .
C9 S5 C10 Si2 179.9(4) . .
S5 C10 C11 C12 -0.5(6) . .
Si2 C10 C11 C12 180.0(4) . .
C8 C9 C12 C11 179.3(5) . .
S5 C9 C12 C11 -0.1(6) . .
C8 C9 C12 S6 0.3(6) . .
S5 C9 C12 S6 -179.1(3) . .
C10 C11 C12 C9 0.5(7) . .
C10 C11 C12 S6 179.1(5) . .
C9 C12 S6 C7 -0.1(4) . .
C11 C12 S6 C7 -178.8(6) . .
C8 C7 S6 C12 -0.1(4) . .
C6 C7 S6 C12 175.0(5) . .
C4 C3 Si1 C13 149.8(6) . .
S2 C3 Si1 C13 -27.0(5) . .
C4 C3 Si1 C14 30.4(6) . .
S2 C3 Si1 C14 -146.3(4) . .
C4 C3 Si1 C15 -90.3(6) . .
S2 C3 Si1 C15 92.9(4) . .
C3 Si1 C15 C16 -60.1(7) . .
C13 Si1 C15 C16 57.7(7) . .
C14 Si1 C15 C16 -177.6(6) . .
C3 Si1 C15 C17 58.6(6) . .
C13 Si1 C15 C17 176.4(5) . .
C14 Si1 C15 C17 -58.9(6) . .
C3 Si1 C15 C18 178.0(6) . .
C13 Si1 C15 C18 -64.3(7) . .
C14 Si1 C15 C18 60.4(7) . .
C11 C10 Si2 C19 95.3(6) . .
S5 C10 Si2 C19 -84.1(4) . .
C11 C10 Si2 C20 -22.7(6) . .
S5 C10 Si2 C20 157.9(4) . .
C11 C10 Si2 C21 -141.5(5) . .
S5 C10 Si2 C21 39.1(5) . .
C19 Si2 C21 C23 177.0(4) . .
C20 Si2 C21 C23 -61.2(5) . .
C10 Si2 C21 C23 54.9(5) . .
C19 Si2 C21 C22 55.9(5) . .
C20 Si2 C21 C22 177.7(5) . .
C10 Si2 C21 C22 -66.2(5) . .
C19 Si2 C21 C24 -62.8(6) . .
C20 Si2 C21 C24 58.9(6) . .
C10 Si2 C21 C24 175.1(5) . .
S1 Pd1 P1 C31 120.12(18) . .
S4 Pd1 P1 C31 -58.04(18) 2_665 .
S4 Pd1 P1 C31 -104.8(3) . .
S1 Pd1 P1 C37 -122.21(17) . .
S4 Pd1 P1 C37 59.62(17) 2_665 .
S4 Pd1 P1 C37 12.9(3) . .
S1 Pd1 P1 C25 -5.6(2) . .
S4 Pd1 P1 C25 176.2(2) 2_665 .
S4 Pd1 P1 C25 129.5(3) . .
C31 P1 C25 C30 10.4(5) . .
C37 P1 C25 C30 -103.0(5) . .
Pd1 P1 C25 C30 137.2(4) . .
C31 P1 C25 C26 -174.4(4) . .
C37 P1 C25 C26 72.2(4) . .
Pd1 P1 C25 C26 -47.6(4) . .
C30 C25 C26 C27 -0.6(8) . .
P1 C25 C26 C27 -176.1(4) . .
C25 C26 C27 C28 0.1(9) . .
C26 C27 C28 C29 0.5(9) . .
C27 C28 C29 C30 -0.7(10) . .
C26 C25 C30 C29 0.5(9) . .
P1 C25 C30 C29 175.7(5) . .
C28 C29 C30 C25 0.2(10) . .
C37 P1 C31 C36 -25.8(5) . .
C25 P1 C31 C36 -133.8(4) . .
Pd1 P1 C31 C36 91.2(4) . .
C37 P1 C31 C32 162.4(4) . .
C25 P1 C31 C32 54.3(4) . .
Pd1 P1 C31 C32 -80.6(4) . .
C36 C31 C32 C33 2.7(8) . .
P1 C31 C32 C33 174.7(4) . .
C31 C32 C33 C34 -1.9(9) . .
C32 C33 C34 C35 -0.8(9) . .
C33 C34 C35 C36 2.6(8) . .
C32 C31 C36 C35 -0.8(7) . .
P1 C31 C36 C35 -172.5(4) . .
C34 C35 C36 C31 -1.8(8) . .
C31 P1 C37 C42 -40.9(5) . .
C25 P1 C37 C42 70.9(4) . .
Pd1 P1 C37 C42 -158.7(4) . .
C31 P1 C37 C38 147.1(4) . .
C25 P1 C37 C38 -101.1(4) . .
Pd1 P1 C37 C38 29.3(4) . .
C42 C37 C38 C39 0.6(7) . .
P1 C37 C38 C39 172.8(4) . .
C37 C38 C39 C40 2.3(8) . .
C38 C39 C40 C41 -3.1(9) . .
C39 C40 C41 C42 0.9(9) . .
C40 C41 C42 C37 2.0(8) . .
C38 C37 C42 C41 -2.7(7) . .
P1 C37 C42 C41 -174.6(4) . .
