#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:32:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179484 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/81/4338108.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_4338108
loop_
_publ_author_name
'Desmarets, Christophe'
'Gontard, Geoffrey'
'Cooksy, Andrew L.'
'Rager, Marie Noelle'
'Amouri, Hani'
_publ_section_title
;
 Encapsulation of a Metal Complex within a Self-Assembled Nanocage:
 Synergy Effects, Molecular Structures, and Density Functional Theory
 Calculations.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4287
_journal_page_last               4294
_journal_paper_doi               10.1021/ic402539x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C84 H60 N12 O4 Pd2, 4(C F3 O3 S), 5(C2 H3 N)'
_chemical_formula_sum            'C98 H75 F12 N17 O16 Pd2 S4'
_chemical_formula_weight         2315.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                98.136(7)
_cell_angle_beta                 97.312(7)
_cell_angle_gamma                109.328(5)
_cell_formula_units_Z            1
_cell_length_a                   13.0241(12)
_cell_length_b                   13.3619(14)
_cell_length_c                   17.873(3)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.23
_cell_volume                     2854.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71465
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.142
_diffrn_reflns_theta_min         1.171
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.632
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         18246
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0720
_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)+(0.1496P)²+4.5701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2394
_reflns_number_gt                14622
_reflns_number_total             18246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic402539x_si_001.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
'Adding full bibliography for 4338108--4338109.cif.'
_cod_database_code               4338108
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.22616(2) 0.13053(2) 0.74178(2) 0.02346(9) Uani 1 1 d . . . . .
S1 S 0.40799(9) 0.24153(8) 0.55832(6) 0.0360(2) Uani 1 1 d . . . . .
S2 S -0.0521(5) 0.4100(5) 0.4782(4) 0.143(3) Uani 0.5 1 d D . P . .
S3 S -0.0604(4) -0.0038(2) 1.07192(19) 0.0782(11) Uani 0.5 1 d . . P A 1
F1 F 0.4720(6) 0.0771(5) 0.5520(3) 0.131(3) Uani 1 1 d . . . . .
F2 F 0.3467(8) 0.0615(5) 0.4607(4) 0.180(4) Uani 1 1 d . . . . .
F3 F 0.5068(7) 0.1601(6) 0.4620(4) 0.154(3) Uani 1 1 d . . . . .
F4 F -0.1190(13) 0.2564(12) 0.3625(9) 0.143(5) Uiso 0.5 1 d D . P . .
F5 F -0.227(2) 0.324(2) 0.3809(15) 0.246(10) Uiso 0.5 1 d D . P . .
F6 F -0.194(2) 0.2189(19) 0.4709(13) 0.235(10) Uiso 0.5 1 d D . P . .
F7 F 0.0340(8) 0.1041(6) 1.0541(6) 0.090(3) Uani 0.5 1 d . . P A 2
F8 F -0.1023(8) -0.0399(10) 1.0023(8) 0.123(4) Uani 0.5 1 d . . P A 2
F9 F 0.0405(10) -0.0517(8) 1.0608(6) 0.098(3) Uani 0.5 1 d . . P A 2
O1 O -0.2262(3) 0.6035(2) 1.03447(18) 0.0406(6) Uani 1 1 d . . . . .
O2 O -0.6425(3) -0.4728(3) 0.64628(18) 0.0534(9) Uani 1 1 d . . . . .
O3 O 0.3252(4) 0.1896(3) 0.5995(3) 0.0692(13) Uani 1 1 d . . . . .
O4 O 0.5098(5) 0.3062(6) 0.6060(4) 0.112(2) Uani 1 1 d . . . . .
O5 O 0.3680(5) 0.2885(4) 0.4989(2) 0.0708(13) Uani 1 1 d . . . . .
O6 O 0.0397(9) 0.3760(10) 0.4955(7) 0.092(3) Uiso 0.5 1 d D . P . .
O7 O -0.089(2) 0.443(2) 0.5494(12) 0.218(11) Uiso 0.5 1 d D . P . .
O8 O -0.048(2) 0.480(2) 0.4281(13) 0.226(11) Uiso 0.5 1 d D . P . .
O9 O -0.0317(14) 0.1108(8) 1.1084(6) 0.109(5) Uani 0.5 1 d . . P A 1
O10 O -0.1667(15) -0.0563(12) 1.0554(18) 0.230(15) Uani 0.5 1 d . . P A 1
O11 O -0.004(3) -0.0658(13) 1.1114(7) 0.224(15) Uani 0.5 1 d . . P A 1
N1 N 0.1522(2) 0.2411(2) 0.73670(16) 0.0262(5) Uani 1 1 d . . . . .
N2 N -0.1473(4) 0.2166(4) 0.9930(3) 0.0562(11) Uani 1 1 d . . . . .
H2A H -0.1151 0.1994 0.9554 0.067 Uiso 1 1 calc R U . . .
H2B H -0.1681 0.1721 1.0247 0.067 Uiso 1 1 calc R U . . .
N3 N 0.3007(2) 0.0198(2) 0.74734(17) 0.0280(5) Uani 1 1 d . . . . .
N4 N 0.0931(2) 0.0179(2) 0.66921(16) 0.0265(5) Uani 1 1 d . . . . .
N5 N -0.2876(4) -0.1701(4) 0.8575(2) 0.0581(12) Uani 1 1 d . . . . .
H5A H -0.2884 -0.1663 0.9069 0.070 Uiso 1 1 calc R U . . .
H5B H -0.2313 -0.1257 0.8420 0.070 Uiso 1 1 calc R U . . .
N6 N 0.3568(2) 0.2436(2) 0.81612(16) 0.0262(5) Uani 1 1 d . . . . .
N7 N -0.3390(10) -0.0465(10) 1.0187(7) 0.074(3) Uiso 0.5 1 d . . P . .
N8 N 0.7456(9) 0.5409(8) 0.7884(6) 0.126(3) Uiso 1 1 d D . . . .
N9 N -0.3296(17) 0.2362(16) 0.7638(12) 0.249(8) Uiso 1 1 d D . . . .
C1 C 0.1661(4) 0.3009(4) 0.6817(3) 0.0406(9) Uani 1 1 d . . . . .
H1 H 0.2099 0.2897 0.6450 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1176(5) 0.3788(5) 0.6775(3) 0.0558(14) Uani 1 1 d . . . . .
H2 H 0.1282 0.4206 0.6384 0.067 Uiso 1 1 calc R U . . .
C3 C 0.0540(4) 0.3946(4) 0.7305(3) 0.0477(11) Uani 1 1 d . . . . .
H3 H 0.0201 0.4473 0.7282 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0912(3) 0.2572(3) 0.7888(2) 0.0275(6) Uani 1 1 d . . . . .
H4 H 0.0830 0.2153 0.8279 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0394(3) 0.3328(3) 0.7880(2) 0.0305(7) Uani 1 1 d . . . . .
C6 C -0.0239(3) 0.3472(3) 0.8451(2) 0.0351(7) Uani 1 1 d . . . . .
C7 C -0.0753(3) 0.3630(3) 0.8940(2) 0.0337(7) Uani 1 1 d . . . . .
C8 C -0.1330(3) 0.3858(3) 0.9531(2) 0.0315(7) Uani 1 1 d . . . . .
C9 C -0.1535(3) 0.4830(3) 0.9616(2) 0.0309(7) Uani 1 1 d . . . . .
H9 H -0.1326 0.5302 0.9267 0.037 Uiso 1 1 calc R U . . .
C10 C -0.1651(4) 0.3131(4) 1.0025(2) 0.0379(8) Uani 1 1 d . . . . .
C11 C -0.1843(4) 0.6809(4) 0.9879(3) 0.0478(11) Uani 1 1 d . . . . .
H11A H -0.1042 0.6987 0.9926 0.072 Uiso 1 1 calc R U . . .
H11B H -0.1996 0.7466 1.0052 0.072 Uiso 1 1 calc R U . . .
H11C H -0.2204 0.6504 0.9341 0.072 Uiso 1 1 calc R U . . .
C12 C -0.2043(3) 0.5103(3) 1.0207(2) 0.0306(7) Uani 1 1 d . . . . .
C13 C -0.2198(3) 0.3415(4) 1.0611(2) 0.0371(8) Uani 1 1 d . . . . .
C14 C -0.2376(3) 0.4386(3) 1.0698(2) 0.0343(7) Uani 1 1 d . . . . .
H14 H -0.2733 0.4567 1.1101 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2559(4) -0.2688(4) 0.8882(3) 0.0468(10) Uani 1 1 d . . . . .
C16 C 0.2873(5) -0.2059(4) 0.8470(3) 0.0478(11) Uani 1 1 d . . . . .
C17 C 0.3215(4) -0.1305(4) 0.7979(2) 0.0384(8) Uani 1 1 d . . . . .
C18 C 0.4020(4) -0.1318(4) 0.7544(3) 0.0479(11) Uani 1 1 d . . . . .
H18 H 0.4370 -0.1837 0.7565 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2719(3) -0.0533(3) 0.7925(2) 0.0324(7) Uani 1 1 d . . . . .
H19 H 0.2160 -0.0524 0.8217 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4307(4) -0.0558(4) 0.7076(3) 0.0493(11) Uani 1 1 d . . . . .
H20 H 0.4855 -0.0555 0.6772 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3790(4) 0.0190(4) 0.7059(2) 0.0391(9) Uani 1 1 d . . . . .
H21 H 0.3996 0.0713 0.6744 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0997(3) -0.0178(3) 0.5965(2) 0.0355(8) Uani 1 1 d . . . . .
H22 H 0.1671 0.0119 0.5789 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0107(4) -0.0967(4) 0.5466(2) 0.0443(10) Uani 1 1 d . . . . .
H23 H 0.0170 -0.1203 0.4953 0.053 Uiso 1 1 calc R U . . .
C24 C -0.0875(4) -0.1410(4) 0.5718(2) 0.0405(9) Uani 1 1 d . . . . .
H24 H -0.1490 -0.1960 0.5384 0.049 Uiso 1 1 calc R U . . .
C25 C -0.0014(3) -0.0240(3) 0.6949(2) 0.0317(7) Uani 1 1 d . . . . .
H25 H -0.0051 0.0010 0.7466 0.038 Uiso 1 1 calc R U . . .
C26 C -0.0946(3) -0.1036(3) 0.6473(2) 0.0351(8) Uani 1 1 d . . . . .
C27 C -0.1924(3) -0.1487(4) 0.6775(3) 0.0413(9) Uani 1 1 d . . . . .
C28 C -0.2756(3) -0.1935(4) 0.6995(2) 0.0400(8) Uani 1 1 d . . . . .
C29 C -0.3722(3) -0.2557(3) 0.7248(2) 0.0347(7) Uani 1 1 d . . . . .
C30 C -0.4609(3) -0.3299(3) 0.6705(2) 0.0352(8) Uani 1 1 d . . . . .
H30 H -0.4591 -0.3342 0.6172 0.042 Uiso 1 1 calc R U . . .
C31 C -0.3736(3) -0.2446(3) 0.8046(2) 0.0348(7) Uani 1 1 d . . . . .
C32 C -0.6472(5) -0.4777(4) 0.5657(3) 0.0555(13) Uani 1 1 d . . . . .
H32A H -0.6338 -0.4052 0.5545 0.083 Uiso 1 1 calc R U . . .
H32B H -0.7206 -0.5266 0.5380 0.083 Uiso 1 1 calc R U . . .
H32C H -0.5906 -0.5046 0.5493 0.083 Uiso 1 1 calc R U . . .
C33 C -0.5519(3) -0.3973(3) 0.6941(2) 0.0344(7) Uani 1 1 d . . . . .
C34 C -0.4656(3) -0.3172(3) 0.8270(2) 0.0321(7) Uani 1 1 d . . . . .
C35 C -0.5526(3) -0.3905(3) 0.7731(2) 0.0334(7) Uani 1 1 d . . . . .
H35 H -0.6142 -0.4374 0.7896 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4646(3) 0.3164(3) 1.0923(2) 0.0348(7) Uani 1 1 d . . . . .
C37 C 0.4595(3) 0.3175(3) 1.0255(2) 0.0354(7) Uani 1 1 d . . . . .
C38 C 0.4519(3) 0.3222(3) 0.9457(2) 0.0306(7) Uani 1 1 d . . . . .
C39 C 0.5272(3) 0.4054(3) 0.9190(2) 0.0370(8) Uani 1 1 d . . . . .
H39 H 0.5853 0.4618 0.9541 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3670(3) 0.2421(3) 0.89102(19) 0.0276(6) Uani 1 1 d . . . . .
H40 H 0.3154 0.1851 0.9079 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5157(4) 0.4040(4) 0.8412(2) 0.0412(9) Uani 1 1 d . . . . .
H41 H 0.5666 0.4592 0.8222 0.049 Uiso 1 1 calc R U . . .
C42 C 0.4302(3) 0.3226(3) 0.7910(2) 0.0349(7) Uani 1 1 d . . . . .
H42 H 0.4231 0.3222 0.7374 0.042 Uiso 1 1 calc R U . . .
C43 C 0.4365(8) 0.1304(6) 0.5061(4) 0.077(2) Uani 1 1 d . . . . .
C44 C -0.1702(15) 0.2761(15) 0.4172(10) 0.092(5) Uiso 0.5 1 d D . P . .
C45 C 0.0000 0.0000 1.0000 0.063(2) Uani 1 2 d S . P . .
C46 C -0.4146(11) -0.0204(11) 1.0047(8) 0.065(3) Uiso 0.5 1 d . . P . .
C47 C -0.5000 0.0000 1.0000 0.125(5) Uiso 1 2 d S . P . .
C48 C 0.7391(10) 0.5338(10) 0.7202(6) 0.120(3) Uiso 1 1 d D . . . .
C49 C 0.7326(11) 0.5330(11) 0.6293(6) 0.136(4) Uiso 1 1 d D . . . .
H49A H 0.7129 0.5942 0.6169 0.204 Uiso 1 1 calc R U . . .
H49B H 0.6763 0.4652 0.6001 0.204 Uiso 1 1 calc R U . . .
H49C H 0.8048 0.5391 0.6158 0.204 Uiso 1 1 calc R U . . .
C50 C -0.276(2) 0.181(2) 0.7352(14) 0.262(12) Uiso 1 1 d D . . . .
C51 C -0.2326(16) 0.0951(15) 0.7682(11) 0.184(7) Uiso 1 1 d 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'
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_3
N1 Pd1 N6 89.34(12) .
N1 Pd1 N4 89.96(12) .
N6 Pd1 N4 178.62(11) .
N1 Pd1 N3 179.76(13) .
N6 Pd1 N3 90.46(12) .
N4 Pd1 N3 90.24(12) .
O4 S1 O3 113.6(4) .
O4 S1 O5 116.2(4) .
O3 S1 O5 113.5(3) .
O4 S1 C43 104.3(4) .
O3 S1 C43 103.5(3) .
O5 S1 C43 103.8(3) .
O8 S2 O6 119.7(12) .
O8 S2 O7 112.7(12) .
O6 S2 O7 110.3(10) .
O8 S2 C44 100.9(14) .
O6 S2 C44 103.3(8) .
O7 S2 C44 108.4(14) .
O10 S3 O11 110.2(16) .
O10 S3 O9 112.6(10) .
O11 S3 O9 116.7(9) .
O10 S3 C45 114.7(12) .
O11 S3 C45 96.9(10) .
O9 S3 C45 104.8(6) .
C12 O1 C11 116.3(3) .
C33 O2 C32 117.3(3) .
C4 N1 C1 119.5(3) .
C4 N1 Pd1 120.4(2) .
C1 N1 Pd1 120.1(2) .
C21 N3 C19 119.4(3) .
C21 N3 Pd1 120.1(2) .
C19 N3 Pd1 120.4(2) .
C25 N4 C22 119.7(3) .
C25 N4 Pd1 119.5(2) .
C22 N4 Pd1 120.7(2) .
C40 N6 C42 119.8(3) .
C40 N6 Pd1 119.5(2) .
C42 N6 Pd1 120.6(2) .
N1 C1 C2 121.3(4) .
C3 C2 C1 119.2(4) .
C2 C3 C5 119.8(4) .
N1 C4 C5 122.5(3) .
C4 C5 C3 117.7(3) .
C4 C5 C6 120.2(3) .
C3 C5 C6 122.1(3) .
C7 C6 C5 177.8(5) .
C6 C7 C8 177.7(5) .
C10 C8 C9 121.5(3) .
C10 C8 C7 120.0(4) .
C9 C8 C7 118.6(3) .
C12 C9 C8 120.1(3) .
N2 C10 C8 121.4(4) .
N2 C10 C13 121.3(4) .
C8 C10 C13 117.2(4) .
O1 C12 C9 124.5(3) .
O1 C12 C14 116.3(3) .
C9 C12 C14 119.1(3) .
C14 C13 C10 120.8(3) .
C14 C13 C15 120.1(4) 2_557
C10 C13 C15 119.1(4) 2_557
C13 C14 C12 121.2(3) .
C16 C15 C13 178.6(6) 2_557
C15 C16 C17 178.2(5) .
C18 C17 C19 118.5(4) .
C18 C17 C16 122.2(4) .
C19 C17 C16 119.3(4) .
C17 C18 C20 118.9(4) .
N3 C19 C17 122.0(3) .
C21 C20 C18 119.5(4) .
N3 C21 C20 121.7(4) .
N4 C22 C23 121.6(4) .
C24 C23 C22 119.6(4) .
C23 C24 C26 118.8(4) .
N4 C25 C26 121.5(3) .
C24 C26 C25 118.7(3) .
C24 C26 C27 121.5(4) .
C25 C26 C27 119.8(4) .
C28 C27 C26 175.3(5) .
C27 C28 C29 174.7(5) .
C30 C29 C31 121.4(3) .
C30 C29 C28 119.2(4) .
C31 C29 C28 119.3(4) .
C33 C30 C29 120.2(3) .
N5 C31 C34 121.8(4) .
N5 C31 C29 121.2(4) .
C34 C31 C29 116.9(3) .
O2 C33 C30 125.1(3) .
O2 C33 C35 115.9(3) .
C30 C33 C35 119.1(3) .
C35 C34 C31 121.1(3) .
C35 C34 C36 120.2(3) 2_557
C31 C34 C36 118.6(3) 2_557
C34 C35 C33 121.1(3) .
C37 C36 C34 176.8(4) 2_557
C36 C37 C38 177.8(5) .
C40 C38 C39 117.8(3) .
C40 C38 C37 120.0(3) .
C39 C38 C37 122.2(3) .
C41 C39 C38 119.1(4) .
N6 C40 C38 122.0(3) .
C39 C41 C42 119.9(4) .
N6 C42 C41 121.5(3) .
F3 C43 F1 108.4(7) .
F3 C43 F2 105.3(7) .
F1 C43 F2 106.8(7) .
F3 C43 S1 113.4(6) .
F1 C43 S1 111.9(4) .
F2 C43 S1 110.7(6) .
F4 C44 F5 97.1(18) .
F4 C44 F6 125(2) .
F5 C44 F6 130(2) .
F4 C44 S2 98.6(13) .
F5 C44 S2 96.4(17) .
F6 C44 S2 100.8(16) .
F8 C45 F7 101.6(7) .
F8 C45 F9 97.1(8) .
F7 C45 F9 91.6(6) .
N7 C46 C47 169.5(15) .
N8 C48 C49 176.2(13) .
N9 C50 C51 130(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.019(3) .
Pd1 N6 2.024(3) .
Pd1 N4 2.024(3) .
Pd1 N3 2.027(3) .
S1 O4 1.406(5) .
S1 O3 1.427(4) .
S1 O5 1.434(4) .
S1 C43 1.809(6) .
S2 O8 1.377(14) .
S2 O6 1.427(10) .
S2 O7 1.474(14) .
S2 C44 1.989(19) .
S3 O10 1.300(19) .
S3 O11 1.47(2) .
S3 O9 1.478(10) .
S3 C45 1.589(3) .
F1 C43 1.297(8) .
F2 C43 1.308(12) .
F3 C43 1.285(8) .
F4 C44 1.295(15) .
F5 C44 1.298(17) .
F6 C44 1.314(16) .
F7 C45 1.472(9) .
F8 C45 1.269(10) .
F9 C45 1.498(9) .
O1 C12 1.364(5) .
O1 C11 1.430(5) .
O2 C33 1.360(5) .
O2 C32 1.424(5) .
N1 C4 1.338(4) .
N1 C1 1.345(5) .
N2 C10 1.375(6) .
N3 C21 1.337(5) .
N3 C19 1.344(4) .
N4 C25 1.342(4) .
N4 C22 1.343(5) .
N5 C31 1.366(5) .
N6 C40 1.332(4) .
N6 C42 1.344(5) .
N7 C46 1.159(17) .
N8 C48 1.199(11) .
N9 C50 1.276(16) .
C1 C2 1.391(6) .
C2 C3 1.374(6) .
C3 C5 1.399(6) .
C4 C5 1.389(5) .
C5 C6 1.423(5) .
C6 C7 1.203(5) .
C7 C8 1.427(5) .
C8 C10 1.402(5) .
C8 C9 1.402(5) .
C9 C12 1.385(5) .
C10 C13 1.416(6) .
C12 C14 1.392(5) .
C13 C14 1.382(6) .
C13 C15 1.429(6) 2_557
C15 C16 1.201(6) .
C16 C17 1.426(6) .
C17 C18 1.386(6) .
C17 C19 1.394(5) .
C18 C20 1.392(6) .
C20 C21 1.380(6) .
C22 C23 1.382(6) .
C23 C24 1.382(6) .
C24 C26 1.397(6) .
C25 C26 1.398(5) .
C26 C27 1.427(5) .
C27 C28 1.197(6) .
C28 C29 1.427(5) .
C29 C30 1.394(5) .
C29 C31 1.417(5) .
C30 C33 1.387(5) .
C31 C34 1.414(5) .
C33 C35 1.403(5) .
C34 C35 1.375(5) .
C34 C36 1.439(5) 2_557
C36 C37 1.190(5) .
C37 C38 1.429(5) .
C38 C40 1.403(5) .
C38 C39 1.405(5) .
C39 C41 1.375(6) .
C41 C42 1.377(6) .
C46 C47 1.226(13) .
C48 C49 1.614(12) .
C50 C51 1.583(17) .
