#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/85/4318563.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_4318563
loop_
_publ_author_name
'Zengquan Qin'
'Michael C. Jennings'
'Richard J. Puddephatt'
'Kenneth W. Muir'
_publ_section_title
;
 Self-Assembly of Polymer and Sheet Structures in Palladium(II) Complexes
 Containing Carboxylic Acid Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5174
_journal_page_last               5186
_journal_paper_doi               10.1021/ic020239b
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C39.5 H32 Cl F6 N2 O10 P2 Pd S2'
_chemical_formula_weight         1076.58
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2300(2)
_cell_length_b                   24.6236(3)
_cell_length_c                   25.7343(3)
_cell_measurement_temperature    200(2)
_cell_volume                     9017.1(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.072
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            132331
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8139
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10342
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          1.704
_refine_ls_shift/su_mean         0.087
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1187P)²+0.8494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                6804
_reflns_number_total             10342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020239b_12.cif
_cod_data_source_block           complex17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C39.50 H32 Cl F6 N2 O10 P2 Pd S2'
_cod_database_code               4318563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.32998(2) 0.371142(12) -0.082308(11) 0.03114(13) Uani 1 1 d . . .
P1 P 0.26221(8) 0.28947(4) -0.09808(4) 0.0344(3) Uani 1 1 d . . .
P2 P 0.17947(7) 0.37433(4) -0.05459(4) 0.0314(3) Uani 1 1 d . . .
C1 C 0.16599(15) 0.30004(9) -0.05270(9) 0.0350(9) Uani 1 1 d . . .
H1A H 0.1781 0.2844 -0.0179 0.042 Uiso 1 1 calc R . .
H1B H 0.1046 0.2875 -0.0662 0.042 Uiso 1 1 calc R . .
N11 N 0.36711(15) 0.45132(9) -0.05976(9) 0.0367(8) Uani 1 1 d R . .
C12 C 0.36318(15) 0.46614(9) -0.00935(9) 0.0357(9) Uani 1 1 d R . .
H12A H 0.3568 0.4385 0.0162 0.043 Uiso 1 1 calc R . .
C13 C 0.3679(3) 0.51905(17) 0.00693(17) 0.0402(10) Uani 1 1 d . . .
C14 C 0.3803(3) 0.55893(19) -0.03013(18) 0.0500(12) Uani 1 1 d . . .
H14A H 0.3840 0.5960 -0.0202 0.060 Uiso 1 1 calc R . .
C15 C 0.3869(4) 0.5447(2) -0.08051(19) 0.0564(14) Uani 1 1 d . . .
H15A H 0.3972 0.5718 -0.1061 0.068 Uiso 1 1 calc R . .
C16 C 0.3789(4) 0.49103(19) -0.09520(18) 0.0476(12) Uani 1 1 d . . .
H16A H 0.3817 0.4819 -0.1310 0.057 Uiso 1 1 calc R . .
C17 C 0.3523(4) 0.5332(2) 0.0616(2) 0.0563(14) Uani 1 1 d . . .
O18 O 0.3183(4) 0.57714(19) 0.07449(17) 0.1004(18) Uani 1 1 d . . .
O19 O 0.3728(3) 0.49464(16) 0.09401(13) 0.0687(11) Uani 1 1 d . . .
H19A H 0.3657 0.5059 0.1246 0.082 Uiso 1 1 calc R . .
N21 N 0.4622(2) 0.35664(15) -0.11704(13) 0.0374(8) Uani 1 1 d . . .
C22 C 0.5310(3) 0.32763(17) -0.09515(15) 0.0342(9) Uani 1 1 d . . .
H22A H 0.5206 0.3119 -0.0619 0.041 Uiso 1 1 calc R . .
C23 C 0.6161(3) 0.31978(17) -0.11907(15) 0.0365(9) Uani 1 1 d . . .
C24 C 0.6327(3) 0.3434(2) -0.16742(18) 0.0531(13) Uani 1 1 d . . .
H24A H 0.6910 0.3384 -0.1847 0.064 Uiso 1 1 calc R . .
C25 C 0.5626(4) 0.3743(2) -0.18950(19) 0.0584(14) Uani 1 1 d . . .
H25A H 0.5722 0.3917 -0.2220 0.070 Uiso 1 1 calc R . .
C26 C 0.4787(3) 0.37974(19) -0.16394(18) 0.0465(11) Uani 1 1 d . . .
H26A H 0.4302 0.4005 -0.1797 0.056 Uiso 1 1 calc R . .
C27 C 0.6904(3) 0.28860(19) -0.09198(17) 0.0392(10) Uani 1 1 d . . .
O28 O 0.6730(2) 0.25623(15) -0.05824(14) 0.0536(9) Uani 1 1 d . . .
O29 O 0.7761(2) 0.29948(12) -0.10951(13) 0.0515(8) Uani 1 1 d . . .
H29A H 0.8152 0.2793 -0.0945 0.062 Uiso 1 1 calc R . .
C1A C 0.2152(2) 0.28395(11) -0.16277(8) 0.0373(10) Uani 1 1 d G . .
C1B C 0.1737(2) 0.23575(10) -0.17902(11) 0.0503(12) Uani 1 1 d G . .
H1BA H 0.1751 0.2047 -0.1571 0.060 Uiso 1 1 calc R . .
C1C C 0.1302(2) 0.23297(12) -0.22730(12) 0.0662(16) Uani 1 1 d G . .
H1CA H 0.1019 0.2000 -0.2384 0.079 Uiso 1 1 calc R . .
C1D C 0.1282(2) 0.27841(15) -0.25933(9) 0.0640(15) Uani 1 1 d G . .
H1DA H 0.0984 0.2765 -0.2923 0.077 Uiso 1 1 calc R . .
C1E C 0.1696(2) 0.32661(12) -0.24309(10) 0.0489(12) Uani 1 1 d G . .
H1EA H 0.1682 0.3577 -0.2650 0.059 Uiso 1 1 calc R . .
C1F C 0.2132(2) 0.32939(9) -0.19480(10) 0.0430(10) Uani 1 1 d G . .
H1FA H 0.2415 0.3623 -0.1837 0.052 Uiso 1 1 calc R . .
C1G C 0.3212(2) 0.22719(10) -0.08222(12) 0.0400(11) Uani 1 1 d G . .
C1H C 0.4009(2) 0.21339(14) -0.11045(13) 0.0682(16) Uani 1 1 d G . .
H1HA H 0.4228 0.2367 -0.1373 0.082 Uiso 1 1 calc R . .
C1I C 0.4487(2) 0.16553(15) -0.09941(17) 0.091(2) Uani 1 1 d G . .
H1IA H 0.5033 0.1561 -0.1187 0.109 Uiso 1 1 calc R . .
C1J C 0.4168(3) 0.13147(12) -0.06014(18) 0.0792(19) Uani 1 1 d G . .
H1JA H 0.4494 0.0988 -0.0526 0.095 Uiso 1 1 calc R . .
C1K C 0.3370(3) 0.14526(13) -0.03191(14) 0.0711(17) Uani 1 1 d G . .
H1KA H 0.3151 0.1220 -0.0051 0.085 Uiso 1 1 calc R . .
C1L C 0.2892(2) 0.19312(13) -0.04295(12) 0.0533(12) Uani 1 1 d G . .
H1LA H 0.2346 0.2025 -0.0237 0.064 Uiso 1 1 calc R . .
C2A C 0.1559(2) 0.40654(10) 0.00659(8) 0.0341(9) Uani 1 1 d G . .
C2B C 0.1212(2) 0.45931(10) 0.00691(9) 0.0452(11) Uani 1 1 d G . .
H2BA H 0.1041 0.4764 -0.0248 0.054 Uiso 1 1 calc R . .
C2C C 0.1114(2) 0.48705(9) 0.05364(11) 0.0565(13) Uani 1 1 d G . .
H2CA H 0.0877 0.5231 0.0539 0.068 Uiso 1 1 calc R . .
C2D C 0.1363(2) 0.46203(13) 0.10005(9) 0.0572(14) Uani 1 1 d G . .
H2DA H 0.1296 0.4810 0.1320 0.069 Uiso 1 1 calc R . .
C2E C 0.1710(2) 0.40926(13) 0.09974(8) 0.0520(13) Uani 1 1 d G . .
H2EA H 0.1880 0.3922 0.1315 0.062 Uiso 1 1 calc R . .
C2F C 0.1808(2) 0.38152(9) 0.05301(10) 0.0424(11) Uani 1 1 d G . .
H2FA H 0.2045 0.3455 0.0528 0.051 Uiso 1 1 calc R . .
C2G C 0.09746(17) 0.40042(11) -0.10098(10) 0.0353(9) Uani 1 1 d G . .
C2H C 0.00707(19) 0.37913(11) -0.10295(11) 0.0432(11) Uani 1 1 d G . .
H2HA H -0.0115 0.3518 -0.0790 0.052 Uiso 1 1 calc R . .
C2I C -0.05624(16) 0.39782(13) -0.14000(12) 0.0529(12) Uani 1 1 d G . .
H2IA H -0.1180 0.3833 -0.1414 0.064 Uiso 1 1 calc R . .
C2J C -0.0291(2) 0.43779(13) -0.17507(11) 0.0584(14) Uani 1 1 d G . .
H2JA H -0.0724 0.4506 -0.2004 0.070 Uiso 1 1 calc R . .
C2K C 0.0613(2) 0.45908(12) -0.17310(11) 0.0582(14) Uani 1 1 d G . .
H2KA H 0.0798 0.4864 -0.1971 0.070 Uiso 1 1 calc R . .
C2L C 0.12456(16) 0.44039(12) -0.13605(11) 0.0467(11) Uani 1 1 d G . .
H2LA H 0.1863 0.4549 -0.1347 0.056 Uiso 1 1 calc R . .
F31 F 0.9213(3) 0.11213(12) -0.11327(15) 0.0849(11) Uani 1 1 d . . .
F32 F 0.9756(3) 0.18183(18) -0.15425(13) 0.0940(12) Uani 1 1 d . . .
F33 F 0.8329(2) 0.17809(13) -0.13270(12) 0.0618(8) Uani 1 1 d . . .
C34 C 0.9172(4) 0.1655(2) -0.11680(19) 0.0522(12) Uani 1 1 d . . .
S35 S 0.94598(8) 0.19770(5) -0.05523(4) 0.0424(3) Uani 1 1 d . . .
O36 O 0.8817(3) 0.17365(15) -0.01945(12) 0.0646(10) Uani 1 1 d . . .
O37 O 0.9276(2) 0.25379(13) -0.06657(14) 0.0521(8) Uani 1 1 d . . .
O38 O 1.0434(2) 0.18584(14) -0.04706(15) 0.0628(10) Uani 1 1 d . . .
F41 F 0.2638(5) 0.4267(2) 0.3045(2) 0.0897(17) Uiso 0.60 1 d PD A 1
F42 F 0.4133(6) 0.4398(3) 0.2842(3) 0.103(2) Uiso 0.60 1 d PD A 1
F43 F 0.2965(6) 0.3984(3) 0.2315(3) 0.114(2) Uiso 0.60 1 d PD A 1
C44 C 0.3213(7) 0.4377(4) 0.2669(4) 0.068(3) Uiso 0.60 1 d PD A 1
S45 S 0.3057(2) 0.50614(12) 0.23788(11) 0.0502(9) Uiso 0.60 1 d PD A 1
O46 O 0.2074(5) 0.5034(3) 0.2217(3) 0.083(2) Uiso 0.60 1 d PD A 1
O47 O 0.3691(4) 0.5058(2) 0.1968(2) 0.0538(14) Uiso 0.60 1 d PD A 1
O48 O 0.3293(6) 0.5405(3) 0.2803(3) 0.066(3) Uiso 0.60 1 d PD A 1
F51 F 0.4452(16) 0.4788(10) 0.2231(11) 0.297(14) Uiso 0.40 1 d PD B 2
F52 F 0.3773(11) 0.4224(6) 0.2877(5) 0.113(5) Uiso 0.40 1 d PD B 2
F53 F 0.3533(9) 0.4064(5) 0.2201(5) 0.109(4) Uiso 0.40 1 d PD B 2
C54 C 0.3772(15) 0.4534(8) 0.2442(10) 0.24(2) Uiso 0.40 1 d PD B 2
S55 S 0.2819(3) 0.49999(16) 0.24138(15) 0.0417(11) Uiso 0.40 1 d PD B 2
O56 O 0.2836(14) 0.5266(8) 0.1896(6) 0.171(7) Uiso 0.40 1 d PD B 2
O57 O 0.1937(8) 0.4766(5) 0.2410(5) 0.094(4) Uiso 0.40 1 d PD B 2
O58 O 0.3033(8) 0.5406(4) 0.2811(4) 0.043(3) Uiso 0.40 1 d PD B 2
C61 C 1.0000 0.2537(11) 0.2500 0.241(10) Uiso 1 2 d S . .
Cl62 Cl 1.0867(7) 0.3040(4) 0.2251(5) 0.495(6) Uiso 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
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
N21 Pd N11 92.92(11) . . ?
N21 Pd P2 169.61(10) . . ?
N11 Pd P2 96.74(7) . . ?
N21 Pd P1 98.82(10) . . ?
N11 Pd P1 168.26(7) . . ?
P2 Pd P1 71.58(4) . . ?
C1G P1 C1A 108.64(15) . . ?
C1G P1 C1 109.16(13) . . ?
C1A P1 C1 108.97(13) . . ?
C1G P1 Pd 121.22(12) . . ?
C1A P1 Pd 113.00(10) . . ?
C1 P1 Pd 94.49(8) . . ?
C1G P1 P2 141.83(12) . . ?
C1A P1 P2 106.59(11) . . ?
C1 P1 P2 43.98(7) . . ?
Pd P1 P2 54.07(3) . . ?
C2G P2 C2A 107.74(14) . . ?
C2G P2 C1 107.86(13) . . ?
C2A P2 C1 113.38(13) . . ?
C2G P2 Pd 114.85(10) . . ?
C2A P2 Pd 118.02(10) . . ?
C1 P2 Pd 94.17(8) . . ?
C2G P2 P1 106.95(11) . . ?
C2A P2 P1 143.43(10) . . ?
C1 P2 P1 43.33(8) . . ?
Pd P2 P1 54.36(3) . . ?
P1 C1 P2 92.69(11) . . ?
C12 N11 C16 117.4(2) . . ?
C12 N11 Pd 120.25(6) . . ?
C16 N11 Pd 121.4(2) . . ?
N11 C12 C13 123.3(2) . . ?
C12 C13 C14 118.1(4) . . ?
C12 C13 C17 120.8(4) . . ?
C14 C13 C17 120.9(4) . . ?
C15 C14 C13 119.3(4) . . ?
C14 C15 C16 120.5(4) . . ?
N11 C16 C15 121.3(4) . . ?
O18 C17 O19 124.0(5) . . ?
O18 C17 C13 121.8(5) . . ?
O19 C17 C13 114.2(5) . . ?
C22 N21 C26 118.3(4) . . ?
C22 N21 Pd 124.3(3) . . ?
C26 N21 Pd 117.4(3) . . ?
N21 C22 C23 122.2(4) . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 C27 119.5(4) . . ?
C24 C23 C27 121.0(4) . . ?
C25 C24 C23 118.4(4) . . ?
C26 C25 C24 119.2(4) . . ?
N21 C26 C25 122.5(4) . . ?
O28 C27 O29 124.6(4) . . ?
O28 C27 C23 122.4(4) . . ?
O29 C27 C23 113.0(4) . . ?
C1B C1A C1F 120.0 . . ?
C1B C1A P1 120.04(16) . . ?
C1F C1A P1 119.72(16) . . ?
C1A C1B C1C 120.0 . . ?
C1B C1C C1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1D C1E C1F 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1H C1G C1L 120.0 . . ?
C1H C1G P1 118.14(18) . . ?
C1L C1G P1 121.86(18) . . ?
C1G C1H C1I 120.0 . . ?
C1J C1I C1H 120.0 . . ?
C1I C1J C1K 120.0 . . ?
C1L C1K C1J 120.0 . . ?
C1K C1L C1G 120.0 . . ?
C2B C2A C2F 120.0 . . ?
C2B C2A P2 118.99(15) . . ?
C2F C2A P2 120.68(15) . . ?
C2A C2B C2C 120.0 . . ?
C2B C2C C2D 120.0 . . ?
C2C C2D C2E 120.0 . . ?
C2F C2E C2D 120.0 . . ?
C2E C2F C2A 120.0 . . ?
C2H C2G C2L 120.0 . . ?
C2H C2G P2 119.52(16) . . ?
C2L C2G P2 120.45(16) . . ?
C2I C2H C2G 120.0 . . ?
C2H C2I C2J 120.0 . . ?
C2K C2J C2I 120.0 . . ?
C2J C2K C2L 120.0 . . ?
C2K C2L C2G 120.0 . . ?
F33 C34 F31 107.3(4) . . ?
F33 C34 F32 106.0(4) . . ?
F31 C34 F32 108.8(4) . . ?
F33 C34 S35 112.2(4) . . ?
F31 C34 S35 111.3(4) . . ?
F32 C34 S35 111.0(4) . . ?
O36 S35 O38 116.2(2) . . ?
O36 S35 O37 114.4(2) . . ?
O38 S35 O37 113.7(2) . . ?
O36 S35 C34 103.7(2) . . ?
O38 S35 C34 104.9(2) . . ?
O37 S35 C34 101.6(2) . . ?
F41 C44 F43 100.7(8) . . ?
F41 C44 F42 111.4(9) . . ?
F43 C44 F42 118.7(9) . . ?
F41 C44 S45 114.5(7) . . ?
F43 C44 S45 110.0(7) . . ?
F42 C44 S45 102.1(7) . . ?
O47 S45 O48 115.8(5) . . ?
O47 S45 O46 113.9(4) . . ?
O48 S45 O46 118.2(5) . . ?
O47 S45 C44 102.9(4) . . ?
O48 S45 C44 101.7(5) . . ?
O46 S45 C44 100.8(5) . . ?
F51 C54 F53 115(2) . . ?
F51 C54 F52 129(2) . . ?
F53 C54 F52 84.0(14) . . ?
F51 C54 S55 104.3(17) . . ?
F53 C54 S55 110.0(15) . . ?
F52 C54 S55 113.5(16) . . ?
O57 S55 O58 118.7(8) . . ?
O57 S55 O56 101.0(10) . . ?
O58 S55 O56 108.9(9) . . ?
O57 S55 C54 115.1(9) . . ?
O58 S55 C54 104.7(9) . . ?
O56 S55 C54 108.0(11) . . ?
Cl62 C61 Cl62 96.6(15) 3_755 . ?
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
Pd N21 2.114(3) . ?
Pd N11 2.124(2) . ?
Pd P2 2.2589(11) . ?
Pd P1 2.2671(11) . ?
P1 C1G 1.795(2) . ?
P1 C1A 1.799(2) . ?
P1 C1 1.818(2) . ?
P1 P2 2.6467(15) . ?
P2 C2G 1.789(2) . ?
P2 C2A 1.795(2) . ?
P2 C1 1.840(2) . ?
N11 C12 1.3488 . ?
N11 C16 1.348(5) . ?
C12 C13 1.370(5) . ?
C13 C14 1.380(6) . ?
C13 C17 1.466(7) . ?
C14 C15 1.346(7) . ?
C15 C16 1.380(7) . ?
C17 O18 1.231(7) . ?
C17 O19 1.297(7) . ?
N21 C22 1.336(5) . ?
N21 C26 1.355(6) . ?
C22 C23 1.372(6) . ?
C23 C24 1.394(6) . ?
C23 C27 1.481(6) . ?
C24 C25 1.378(7) . ?
C25 C26 1.369(7) . ?
C27 O28 1.204(5) . ?
C27 O29 1.327(5) . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B C1C 1.3900 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C1G C1H 1.3900 . ?
C1G C1L 1.3900 . ?
C1H C1I 1.3900 . ?
C1I C1J 1.3900 . ?
C1J C1K 1.3900 . ?
C1K C1L 1.3900 . ?
C2A C2B 1.3900 . ?
C2A C2F 1.3900 . ?
C2B C2C 1.3900 . ?
C2C C2D 1.3900 . ?
C2D C2E 1.3900 . ?
C2E C2F 1.3900 . ?
C2G C2H 1.3900 . ?
C2G C2L 1.3900 . ?
C2H C2I 1.3900 . ?
C2I C2J 1.3900 . ?
C2J C2K 1.3900 . ?
C2K C2L 1.3900 . ?
F31 C34 1.320(6) . ?
F32 C34 1.334(6) . ?
F33 C34 1.305(6) . ?
C34 S35 1.818(5) . ?
S35 O36 1.427(3) . ?
S35 O38 1.432(3) . ?
S35 O37 1.436(3) . ?
F41 C44 1.297(11) . ?
F42 C44 1.384(12) . ?
F43 C44 1.376(12) . ?
C44 S45 1.856(11) . ?
S45 O47 1.390(6) . ?
S45 O48 1.421(7) . ?
S45 O46 1.460(8) . ?
F51 C54 1.273(19) . ?
F52 C54 1.356(19) . ?
F53 C54 1.36(2) . ?
C54 S55 1.777(18) . ?
S55 O57 1.381(11) . ?
S55 O58 1.461(8) . ?
S55 O56 1.485(14) . ?
C61 Cl62 1.863(18) 3_755 ?
C61 Cl62 1.863(18) . ?
