#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013553.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_7013553
loop_
_publ_author_name
'Burrows, Andrew D.'
'Mahon, Mary F.'
'Varrone, Maurizio'
_publ_section_title
;
 The synthesis and late transition metal chemistry of 7-aza-N-indolyl
 phosphines and the activity of their palladium complexes in CO?ethene
 co-polymerisation
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4718
_journal_paper_doi               10.1039/b309882f
_journal_year                    2003
_chemical_formula_sum            'C40 H33 F6 N4 O7.5 P2 Pd S2'
_chemical_formula_weight         1036.16
_chemical_name_systematic
;
?
;
_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                 90.3160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4210(2)
_cell_length_b                   20.4340(3)
_cell_length_c                   15.6820(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     4300.64(11)
_computing_data_reduction
'Denzo and Scalepack (otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41124
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  1.09
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pale_straw
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         7567
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.329
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[1.00000+0.00000exp(0.00(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+15.2535*P+(0.0216P)²+0.0000sinθ/λ]
where P = 0.00000Fo² + 1.00000Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                6867
_reflns_number_total             7567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309882f.txt
_cod_data_source_block           compound10_k01adb8
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C40 H33 F6 N4 O7.50 P2 Pd S2'
_cod_database_code               7013553
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
Pd1 Pd 0.46932(2) 0.159712(15) 0.19942(2) 0.02399(12) Uani 1 1 d . B .
S1 S 0.65736(8) 0.02207(5) 0.30159(7) 0.0256(2) Uani 1 1 d . . .
S2 S 0.3444(5) -0.3001(3) 0.2930(3) 0.0475(11) Uani 0.60 1 d P A 1
S2A S 0.3323(9) -0.3069(6) 0.3249(5) 0.063(2) Uani 0.40 1 d P A 2
P1 P 0.49710(8) 0.21323(6) 0.07568(7) 0.0273(3) Uani 1 1 d . . .
P2 P 0.54053(8) 0.23715(5) 0.28133(7) 0.0250(2) Uani 1 1 d . . .
F1 F 0.8003(2) -0.03402(17) 0.2163(2) 0.0634(9) Uani 1 1 d . . .
F2 F 0.8473(2) 0.04967(16) 0.2891(3) 0.0713(11) Uani 1 1 d . . .
F3 F 0.8161(3) -0.04141(16) 0.3520(2) 0.0653(10) Uani 1 1 d . . .
F4 F 0.3237(6) -0.3410(4) 0.4426(6) 0.089(2) Uani 0.60 1 d P A 1
F4A F 0.4819(9) -0.3845(7) 0.3172(11) 0.119(4) Uani 0.40 1 d PU A 2
F5 F 0.4738(6) -0.3479(5) 0.3998(7) 0.113(3) Uani 0.60 1 d PU A 1
F5A F 0.383(4) -0.3647(7) 0.1820(12) 0.39(3) Uani 0.40 1 d P A 2
F6 F 0.3619(8) -0.4169(4) 0.3564(8) 0.132(3) Uani 0.60 1 d PU A 1
F6A F 0.3409(10) -0.4278(4) 0.2726(10) 0.106(4) Uani 0.40 1 d PU A 2
O1 O 0.6578(2) 0.05669(15) 0.38162(19) 0.0352(7) Uani 1 1 d . . .
O2 O 0.6382(3) 0.06165(17) 0.2276(2) 0.0409(8) Uani 1 1 d . . .
O3 O 0.6054(2) -0.04012(15) 0.3025(2) 0.0353(7) Uani 1 1 d . . .
O4 O 0.3699(9) -0.2391(6) 0.3292(6) 0.071(3) Uani 0.60 1 d PU A 1
O4A O 0.3784(15) -0.2485(9) 0.2813(12) 0.084(4) Uani 0.40 1 d PU A 2
O5 O 0.2393(4) -0.3114(3) 0.2825(4) 0.102(2) Uani 1 1 d . . .
O5A O 0.321(5) -0.3137(19) 0.392(2) 0.33(3) Uani 0.40 1 d P A 2
O6 O 0.4140(7) -0.3235(8) 0.2187(6) 0.127(5) Uani 0.60 1 d P A 1
O7 O 0.4103(4) -0.1021(3) 0.2715(5) 0.115(2) Uani 1 1 d D . .
N1 N 0.4264(3) 0.16471(19) 0.0108(2) 0.0392(10) Uani 1 1 d . . .
N2 N 0.4217(3) 0.08252(18) 0.1179(2) 0.0321(8) Uani 1 1 d . . .
N3 N 0.5312(3) 0.19947(19) 0.3779(2) 0.0318(8) Uani 1 1 d . B .
N4 N 0.4324(3) 0.11529(18) 0.3169(2) 0.0284(8) Uani 1 1 d . . .
C1 C 0.6716(3) 0.2504(2) 0.2667(3) 0.0258(9) Uani 1 1 d . B .
C2 C 0.7040(3) 0.3027(2) 0.2174(3) 0.0290(9) Uani 1 1 d . . .
H2 H 0.6580 0.3353 0.1992 0.035 Uiso 1 1 calc R B .
C3 C 0.8042(3) 0.3074(2) 0.1947(3) 0.0347(10) Uani 1 1 d . B .
H3 H 0.8264 0.3428 0.1605 0.042 Uiso 1 1 calc R . .
C4 C 0.8710(3) 0.2603(2) 0.2224(3) 0.0361(11) Uani 1 1 d . . .
H4 H 0.9391 0.2630 0.2066 0.043 Uiso 1 1 calc R B .
C5 C 0.8387(3) 0.2087(2) 0.2736(3) 0.0354(11) Uani 1 1 d . B .
H5 H 0.8852 0.1770 0.2934 0.042 Uiso 1 1 calc R . .
C6 C 0.7391(3) 0.2033(2) 0.2957(3) 0.0285(9) Uani 1 1 d . . .
H6 H 0.7171 0.1680 0.3302 0.034 Uiso 1 1 calc R B .
C13 C 0.6222(3) 0.2103(2) 0.0369(3) 0.0324(10) Uani 1 1 d . . .
C14 C 0.6519(5) 0.2440(3) -0.0370(3) 0.0547(15) Uani 1 1 d . . .
H14 H 0.6052 0.2705 -0.0669 0.066 Uiso 1 1 calc R . .
C15 C 0.7479(5) 0.2388(4) -0.0662(4) 0.071(2) Uani 1 1 d . . .
H15 H 0.7678 0.2618 -0.1159 0.085 Uiso 1 1 calc R . .
C16 C 0.8152(5) 0.2000(3) -0.0229(4) 0.0601(17) Uani 1 1 d . . .
H16 H 0.8816 0.1967 -0.0430 0.072 Uiso 1 1 calc R . .
C17 C 0.7874(4) 0.1658(3) 0.0493(3) 0.0398(11) Uani 1 1 d . . .
H17 H 0.8345 0.1388 0.0780 0.048 Uiso 1 1 calc R . .
C18 C 0.6912(3) 0.1709(2) 0.0797(3) 0.0301(10) Uani 1 1 d . . .
H18 H 0.6721 0.1476 0.1294 0.036 Uiso 1 1 calc R . .
C19 C 0.4486(3) 0.2937(2) 0.0551(3) 0.0324(10) Uani 1 1 d . . .
C20 C 0.5107(4) 0.3485(2) 0.0578(3) 0.0427(12) Uani 1 1 d . . .
H20 H 0.5800 0.3433 0.0687 0.051 Uiso 1 1 calc R . .
C21 C 0.4715(4) 0.4101(3) 0.0447(4) 0.0577(16) Uani 1 1 d . . .
H21 H 0.5134 0.4475 0.0482 0.069 Uiso 1 1 calc R . .
C22 C 0.3707(5) 0.4176(3) 0.0264(4) 0.0603(17) Uani 1 1 d . . .
H22 H 0.3445 0.4599 0.0152 0.072 Uiso 1 1 calc R . .
C23 C 0.3087(4) 0.3641(3) 0.0245(4) 0.0542(15) Uani 1 1 d . . .
H23 H 0.2396 0.3697 0.0128 0.065 Uiso 1 1 calc R . .
C24 C 0.3467(4) 0.3020(2) 0.0396(3) 0.0421(12) Uani 1 1 d . . .
H24 H 0.3036 0.2651 0.0393 0.051 Uiso 1 1 calc R . .
C25 C 0.4097(5) 0.1661(3) -0.0783(3) 0.0546(15) Uani 1 1 d . . .
H25 H 0.4198 0.2030 -0.1140 0.065 Uiso 1 1 calc R . .
C26 C 0.3775(5) 0.1075(3) -0.1046(4) 0.0576(16) Uani 1 1 d . B .
H26 H 0.3594 0.0963 -0.1615 0.069 Uiso 1 1 calc R . .
C27 C 0.3750(4) 0.0643(3) -0.0324(3) 0.0467(13) Uani 1 1 d . . .
C28 C 0.3573(4) -0.0014(3) -0.0167(4) 0.0538(15) Uani 1 1 d . B .
H28 H 0.3343 -0.0298 -0.0606 0.065 Uiso 1 1 calc R . .
C29 C 0.3745(4) -0.0242(3) 0.0657(4) 0.0522(14) Uani 1 1 d . . .
H29 H 0.3634 -0.0691 0.0783 0.063 Uiso 1 1 calc R B .
C30 C 0.4077(4) 0.0176(2) 0.1301(4) 0.0433(12) Uani 1 1 d . B .
H30 H 0.4211 -0.0002 0.1850 0.052 Uiso 1 1 calc R . .
C31 C 0.4072(4) 0.1021(2) 0.0374(3) 0.0358(11) Uani 1 1 d . B .
C32 C 0.5626(4) 0.2158(3) 0.4613(3) 0.0478(13) Uani 1 1 d . . .
H32 H 0.6033 0.2521 0.4761 0.057 Uiso 1 1 calc R B .
C33 C 0.5256(4) 0.1718(3) 0.5166(3) 0.0537(15) Uani 1 1 d . B .
H33 H 0.5361 0.1719 0.5765 0.064 Uiso 1 1 calc R . .
C34 C 0.4677(4) 0.1246(3) 0.4701(3) 0.0432(13) Uani 1 1 d . . .
C35 C 0.4126(5) 0.0690(3) 0.4862(4) 0.0569(16) Uani 1 1 d . B .
H35 H 0.4068 0.0520 0.5423 0.068 Uiso 1 1 calc R . .
C36 C 0.3664(5) 0.0391(3) 0.4182(4) 0.0610(17) Uani 1 1 d . . .
H36 H 0.3268 0.0013 0.4280 0.073 Uiso 1 1 calc R B .
C37 C 0.3759(4) 0.0627(3) 0.3354(4) 0.0475(13) Uani 1 1 d . B .
H37 H 0.3415 0.0410 0.2905 0.057 Uiso 1 1 calc R . .
C38 C 0.4737(3) 0.1440(2) 0.3844(3) 0.0306(10) Uani 1 1 d . B .
C39 C 0.7868(4) -0.0018(2) 0.2886(4) 0.0418(12) Uani 1 1 d . . .
C40A C 0.3807(13) -0.3548(7) 0.3770(11) 0.084(4) Uani 0.60 1 d P A 1
C40B C 0.3879(15) -0.3707(10) 0.264(2) 0.106(9) Uani 0.40 1 d P A 2
C71 C 0.4749(7) 0.3143(3) 0.2877(7) 0.0502(12) Uani 0.45 1 d PGU B 2
C72 C 0.5168(6) 0.3714(4) 0.3201(6) 0.0526(12) Uani 0.45 1 d PGU B 1
H72 H 0.5814 0.3725 0.3450 0.063 Uiso 0.45 1 calc PR B 1
C73 C 0.4630(6) 0.4295(3) 0.3180(6) 0.0551(14) Uani 0.45 1 d PGU B 1
H73 H 0.4915 0.4685 0.3401 0.066 Uiso 0.45 1 calc PR B 1
C74 C 0.3673(6) 0.4305(3) 0.2835(6) 0.0551(14) Uani 0.45 1 d PGU B 1
H74 H 0.3305 0.4702 0.2821 0.066 Uiso 0.45 1 calc PR B 1
C75 C 0.3255(6) 0.3734(4) 0.2512(6) 0.0533(13) Uani 0.45 1 d PGU B 1
H75 H 0.2601 0.3740 0.2276 0.064 Uiso 0.45 1 calc PR B 1
C76 C 0.3793(7) 0.3153(3) 0.2532(7) 0.0511(12) Uani 0.45 1 d PGU B 1
H76 H 0.3513 0.2757 0.2321 0.061 Uiso 0.45 1 calc PR B 1
C77 C 0.4860(4) 0.3168(2) 0.2911(4) 0.0502(12) Uani 0.55 1 d PGU B 1
C78 C 0.5333(4) 0.3626(3) 0.3428(4) 0.0523(12) Uani 0.55 1 d PGU B 2
H78 H 0.5998 0.3540 0.3607 0.063 Uiso 0.55 1 calc PR B 2
C79 C 0.4841(5) 0.4198(3) 0.3656(4) 0.0552(13) Uani 0.55 1 d PGU B 2
H79 H 0.5164 0.4511 0.4010 0.066 Uiso 0.55 1 calc PR B 2
C80 C 0.3876(5) 0.4311(2) 0.3366(4) 0.0564(13) Uani 0.55 1 d PGU B 2
H80 H 0.3539 0.4702 0.3522 0.068 Uiso 0.55 1 calc PR B 2
C81 C 0.3403(4) 0.3853(3) 0.2848(5) 0.0543(13) Uani 0.55 1 d PGU B 2
H81 H 0.2743 0.3931 0.2650 0.065 Uiso 0.55 1 calc PR B 2
C82 C 0.3895(4) 0.3281(3) 0.2621(4) 0.0514(12) Uani 0.55 1 d PGU B 2
H82 H 0.3565 0.2982 0.2252 0.062 Uiso 0.55 1 calc PR B 2
O8 O 0.8934(9) -0.0107(5) 0.0136(7) 0.156(8) Uani 0.50 1 d PG . .
HW7A H 0.4702 -0.0892 0.2872 0.188 Uiso 1 1 d GD . .
HW7B H 0.4025 -0.1446 0.2809 0.188 Uiso 1 1 d GD . .
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'
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'
O O 0.0106 0.0060 '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'
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
N4 Pd1 N2 97.73(14) . . ?
N4 Pd1 P2 84.56(11) . . ?
N2 Pd1 P2 172.32(11) . . ?
N4 Pd1 P1 174.87(10) . . ?
N2 Pd1 P1 83.85(10) . . ?
P2 Pd1 P1 94.50(4) . . ?
O2 S1 O1 115.3(2) . . ?
O2 S1 O3 114.7(2) . . ?
O1 S1 O3 114.90(19) . . ?
O2 S1 C39 103.2(2) . . ?
O1 S1 C39 103.3(2) . . ?
O3 S1 C39 103.1(2) . . ?
O4 S2 O5 115.1(7) . . ?
O4 S2 O6 115.0(8) . . ?
O5 S2 O6 116.9(6) . . ?
O4 S2 C40A 101.0(7) . . ?
O5 S2 C40A 104.3(7) . . ?
O6 S2 C40A 101.2(8) . . ?
O5A S2A O5 109(3) . . ?
O5A S2A O4A 127(3) . . ?
O5 S2A O4A 101.6(10) . . ?
O5A S2A C40B 119(3) . . ?
O5 S2A C40B 94.1(11) . . ?
O4A S2A C40B 99.4(11) . . ?
N1 P1 C13 107.4(2) . . ?
N1 P1 C19 103.0(2) . . ?
C13 P1 C19 108.0(2) . . ?
N1 P1 Pd1 97.86(14) . . ?
C13 P1 Pd1 115.80(15) . . ?
C19 P1 Pd1 122.38(16) . . ?
N3 P2 C77 107.6(2) . . ?
N3 P2 C1 105.0(2) . . ?
C77 P2 C1 105.9(2) . . ?
N3 P2 C71 107.8(4) . . ?
C77 P2 C71 5.3(5) . . ?
C1 P2 C71 110.7(3) . . ?
N3 P2 Pd1 99.03(14) . . ?
C77 P2 Pd1 121.0(2) . . ?
C1 P2 Pd1 116.55(13) . . ?
C71 P2 Pd1 116.1(3) . . ?
S2A O5 S2 22.0(3) . . ?
C31 N1 C25 106.8(4) . . ?
C31 N1 P1 117.8(3) . . ?
C25 N1 P1 131.5(4) . . ?
C31 N2 C30 114.1(4) . . ?
C31 N2 Pd1 112.8(3) . . ?
C30 N2 Pd1 133.1(3) . . ?
C38 N3 C32 107.0(4) . . ?
C38 N3 P2 118.8(3) . . ?
C32 N3 P2 133.9(4) . . ?
C38 N4 C37 114.4(4) . . ?
C38 N4 Pd1 113.9(3) . . ?
C37 N4 Pd1 131.6(3) . . ?
C2 C1 C6 120.5(4) . . ?
C2 C1 P2 119.8(3) . . ?
C6 C1 P2 119.2(3) . . ?
C1 C2 C3 119.9(4) . . ?
C4 C3 C2 119.7(4) . . ?
C3 C4 C5 120.2(4) . . ?
C6 C5 C4 120.5(4) . . ?
C5 C6 C1 119.2(4) . . ?
C18 C13 C14 119.2(4) . . ?
C18 C13 P1 118.5(3) . . ?
C14 C13 P1 122.3(4) . . ?
C15 C14 C13 120.5(5) . . ?
C16 C15 C14 119.6(5) . . ?
C15 C16 C17 121.1(5) . . ?
C18 C17 C16 120.0(5) . . ?
C17 C18 C13 119.7(4) . . ?
C20 C19 C24 119.5(4) . . ?
C20 C19 P1 120.8(3) . . ?
C24 C19 P1 119.7(4) . . ?
C21 C20 C19 119.9(5) . . ?
C20 C21 C22 120.1(5) . . ?
C23 C22 C21 120.4(5) . . ?
C22 C23 C24 120.1(5) . . ?
C23 C24 C19 119.9(5) . . ?
C26 C25 N1 109.7(5) . . ?
C25 C26 C27 108.4(5) . . ?
C28 C27 C31 116.5(5) . . ?
C28 C27 C26 137.8(5) . . ?
C31 C27 C26 105.5(5) . . ?
C27 C28 C29 117.5(5) . . ?
C30 C29 C28 121.2(5) . . ?
N2 C30 C29 122.8(5) . . ?
N2 C31 N1 122.6(4) . . ?
N2 C31 C27 127.8(4) . . ?
N1 C31 C27 109.5(4) . . ?
C33 C32 N3 109.2(5) . . ?
C32 C33 C34 108.9(5) . . ?
C35 C34 C38 116.1(5) . . ?
C35 C34 C33 138.6(5) . . ?
C38 C34 C33 105.3(5) . . ?
C36 C35 C34 117.7(5) . . ?
C35 C36 C37 121.8(5) . . ?
N4 C37 C36 122.1(6) . . ?
N4 C38 N3 122.5(4) . . ?
N4 C38 C34 127.8(5) . . ?
N3 C38 C34 109.7(4) . . ?
F2 C39 F1 108.2(5) . . ?
F2 C39 F3 107.3(4) . . ?
F1 C39 F3 107.2(4) . . ?
F2 C39 S1 111.7(3) . . ?
F1 C39 S1 111.3(3) . . ?
F3 C39 S1 110.9(4) . . ?
F5 C40A F4 108.8(13) . . ?
F5 C40A F6 110.5(12) . . ?
F4 C40A F6 106.4(15) . . ?
F5 C40A S2 113.0(12) . . ?
F4 C40A S2 106.5(10) . . ?
F6 C40A S2 111.4(11) . . ?
F5A C40B F6A 99(2) . . ?
F5A C40B F4A 127(3) . . ?
F6A C40B F4A 100.0(18) . . ?
F5A C40B S2A 116(2) . . ?
F6A C40B S2A 112.9(14) . . ?
F4A C40B S2A 101.1(18) . . ?
C82 C71 C78 120.3(7) . . ?
C82 C71 P2 128.9(8) . . ?
C78 C71 P2 110.3(6) . . ?
C77 C72 C73 125.0(5) . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C77 118.1(4) . . ?
C72 C77 C76 116.9(7) . . ?
C72 C77 P2 134.1(6) . . ?
C76 C77 P2 109.1(4) . . ?
C79 C78 C71 116.5(4) . . ?
C80 C79 C78 120.0 . . ?
C81 C80 C79 120.0 . . ?
C82 C81 C80 120.0 . . ?
C71 C82 C81 123.1(6) . . ?
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 N4 2.115(3) . ?
Pd1 N2 2.127(4) . ?
Pd1 P2 2.2481(12) . ?
Pd1 P1 2.2602(11) . ?
S1 O2 1.436(3) . ?
S1 O1 1.441(3) . ?
S1 O3 1.450(3) . ?
S1 C39 1.818(5) . ?
S2 O4 1.411(13) . ?
S2 O5 1.438(8) . ?
S2 O6 1.572(14) . ?
S2 C40A 1.792(18) . ?
S2A O5A 1.07(4) . ?
S2A O5 1.414(13) . ?
S2A O4A 1.51(2) . ?
S2A C40B 1.78(3) . ?
P1 N1 1.705(4) . ?
P1 C13 1.790(5) . ?
P1 C19 1.798(5) . ?
P2 N3 1.705(4) . ?
P2 C77 1.791(5) . ?
P2 C1 1.796(4) . ?
P2 C71 1.808(6) . ?
F1 C39 1.324(6) . ?
F2 C39 1.329(6) . ?
F3 C39 1.338(6) . ?
F4 C40A 1.316(18) . ?
F4A C40B 1.53(3) . ?
F5 C40A 1.305(17) . ?
F5A C40B 1.30(3) . ?
F6 C40A 1.334(15) . ?
F6A C40B 1.33(2) . ?
N1 C31 1.370(6) . ?
N1 C25 1.414(6) . ?
N2 C31 1.337(6) . ?
N2 C30 1.354(6) . ?
N3 C38 1.376(6) . ?
N3 C32 1.412(6) . ?
N4 C38 1.328(6) . ?
N4 C37 1.348(6) . ?
C1 C2 1.390(6) . ?
C1 C6 1.395(6) . ?
C2 C3 1.396(6) . ?
C3 C4 1.385(7) . ?
C4 C5 1.395(7) . ?
C5 C6 1.387(6) . ?
C13 C18 1.397(6) . ?
C13 C14 1.407(6) . ?
C14 C15 1.374(8) . ?
C15 C16 1.377(9) . ?
C16 C17 1.385(8) . ?
C17 C18 1.383(6) . ?
C19 C20 1.396(7) . ?
C19 C24 1.397(6) . ?
C20 C21 1.381(7) . ?
C21 C22 1.390(8) . ?
C22 C23 1.374(8) . ?
C23 C24 1.388(7) . ?
C25 C26 1.337(8) . ?
C26 C27 1.437(8) . ?
C27 C28 1.384(8) . ?
C27 C31 1.406(7) . ?
C28 C29 1.392(8) . ?
C29 C30 1.394(7) . ?
C32 C33 1.346(8) . ?
C33 C34 1.434(8) . ?
C34 C35 1.379(8) . ?
C34 C38 1.405(6) . ?
C35 C36 1.374(9) . ?
C36 C37 1.391(8) . ?
C71 C82 1.245(13) . ?
C71 C78 1.526(14) . ?
C72 C77 1.273(13) . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.548(14) . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
