#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/35/1513594.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_1513594
loop_
_publ_author_name
'Desmarets, Christophe'
'Ducarre, Thierry'
'Rager, Marie'
'Gontard, Geoffrey'
'Amouri, Hani'
_publ_section_title
;
 Self-Assembled M2L4 Nanocapsules: Synthesis, Structure and Host-Guest
 Recognition Toward Square Planar Metal Complexes
;
_journal_issue                   1
_journal_name_full               Materials
_journal_page_first              287
_journal_paper_doi               10.3390/ma7010287
_journal_volume                  7
_journal_year                    2014
_chemical_formula_moiety
'C84 H56 N8 O4 Pd2, 4(C F3 O3 S), 5(C2 H3 N), 2(C H4 O), O'
_chemical_formula_sum            'C100 H79 F12 N13 O19 Pd2 S4'
_chemical_formula_weight         2335.80
_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                94.961(2)
_cell_angle_beta                 98.899(2)
_cell_angle_gamma                106.745(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6470(7)
_cell_length_b                   13.1997(7)
_cell_length_c                   17.9323(9)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.33
_cell_volume                     2804.8(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.986
_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  0.0326
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32424
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.161
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         11364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0578
_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)+(0.0977P)²+5.5253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                8896
_reflns_number_total             11364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            s1.cif
_cod_data_source_block           compound1b
_cod_database_code               1513594
#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 0.22331(3) 0.12882(3) 0.74169(2) 0.02580(12) Uani 1 1 d . . . . .
S1 S 0.40675(11) 0.24693(10) 0.55124(7) 0.0378(3) Uani 1 1 d . . . . .
S2 S -0.1531(3) 0.0290(2) 0.91989(17) 0.0617(7) Uani 0.6 1 d . . P A 1
S3 S 0.9740(5) 0.4120(5) 0.4586(3) 0.0880(16) Uani 0.4 1 d . . P B 2
F1 F 0.4789(5) 0.0814(4) 0.5524(3) 0.1004(17) Uani 1 1 d . . . . .
F2 F 0.5218(6) 0.1734(5) 0.4642(3) 0.127(2) Uani 1 1 d . . . . .
F3 F 0.3558(6) 0.0744(4) 0.4551(3) 0.134(2) Uani 1 1 d . . . . .
F4 F -0.3738(9) -0.0324(14) 0.8939(10) 0.200(7) Uani 0.6 1 d . . P A 1
F5 F -0.3005(12) -0.0120(10) 0.7930(6) 0.175(6) Uani 0.6 1 d . . P A 1
F6 F -0.3052(9) 0.1197(7) 0.8637(6) 0.124(4) Uani 0.6 1 d . . P A 1
F7 F 0.7999(17) 0.3552(14) 0.3502(14) 0.187(10) Uani 0.4 1 d . . P B 2
F8 F 0.909(2) 0.271(2) 0.3410(14) 0.197(13) Uani 0.4 1 d . . P B 2
F9 F 0.8250(18) 0.272(2) 0.4313(13) 0.195(11) Uani 0.4 1 d . . P B 2
O1 O -0.6357(3) -0.4762(3) 0.65758(19) 0.0501(10) Uani 1 1 d . . . . .
O2 O -0.2044(3) 0.6292(3) 1.0368(2) 0.0439(9) Uani 1 1 d . . . . .
O3 O 0.5085(4) 0.3062(5) 0.6002(3) 0.0829(16) Uani 1 1 d . . . . .
O4 O 0.3203(3) 0.1945(3) 0.5904(2) 0.0557(10) Uani 1 1 d . . . . .
O5 O 0.3683(5) 0.2984(4) 0.4901(2) 0.0676(13) Uani 1 1 d . . . . .
O6 O 0.1250(5) 0.0495(4) 0.8890(3) 0.0800(15) Uani 1 1 d . . . . .
H6 H 0.1073 0.1054 0.8834 0.120 Uiso 1 1 calc R U . . .
O7 O -0.1537(7) -0.0759(5) 0.9192(5) 0.075(2) Uani 0.6 1 d . . P A 1
O8 O -0.0721(9) 0.0975(9) 0.8965(13) 0.186(9) Uani 0.6 1 d . . P A 1
O9 O -0.1583(13) 0.0751(9) 0.9930(6) 0.138(6) Uani 0.6 1 d . . P A 1
O10 O 1.0461(11) 0.3687(9) 0.4930(5) 0.167(4) Uani 0.9 1 d . . P B 2
O11 O 1.0263(17) 0.4899(19) 0.4123(14) 0.153(9) Uani 0.4 1 d . . P B 2
O12 O 0.9061(16) 0.4497(19) 0.4959(13) 0.148(8) Uani 0.4 1 d . . P B 2
N1 N 0.0905(3) 0.0193(3) 0.6723(2) 0.0286(8) Uani 1 1 d . . . . .
N2 N 0.1442(3) 0.2420(3) 0.7362(2) 0.0280(8) Uani 1 1 d . . . . .
N3 N -0.3577(3) -0.2365(3) 1.1891(2) 0.0278(8) Uani 1 1 d . . . . .
N4 N -0.3031(3) -0.0163(3) 1.2531(2) 0.0285(8) Uani 1 1 d . . . . .
N5 N 0.2265(7) 0.4834(7) 0.2368(5) 0.107(3) Uani 1 1 d . . . . .
N6 N 0.9575(15) 0.3021(16) 0.2913(10) 0.111(5) Uani 0.6 1 d . . P C 1
N8 N 0.8823(9) 0.1418(9) 0.6111(6) 0.119(3) Uani 0.9 1 d . . P . .
C1 C 0.0981(4) -0.0125(4) 0.6011(3) 0.0348(10) Uani 1 1 d . . . . .
H1 H 0.1644 0.0206 0.5826 0.042 Uiso 1 1 calc R U . . .
C2 C 0.0125(4) -0.0923(4) 0.5534(3) 0.0392(11) Uani 1 1 d . . . . .
H2 H 0.0202 -0.1134 0.5031 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0836(4) -0.1407(4) 0.5794(3) 0.0369(11) Uani 1 1 d . . . . .
H3 H -0.1433 -0.1953 0.5472 0.044 Uiso 1 1 calc R U . . .
C4 C -0.0925(4) -0.1086(4) 0.6540(3) 0.0320(10) Uani 1 1 d . . . . .
C5 C -0.0029(4) -0.0276(4) 0.6985(3) 0.0316(10) Uani 1 1 d . . . . .
H5 H -0.0080 -0.0048 0.7492 0.038 Uiso 1 1 calc R U . . .
C6 C -0.1884(4) -0.1599(4) 0.6850(3) 0.0366(11) Uani 1 1 d . . . . .
C7 C -0.2676(4) -0.2077(4) 0.7086(3) 0.0376(11) Uani 1 1 d . . . . .
C8 C -0.3644(4) -0.2730(4) 0.7341(3) 0.0344(10) Uani 1 1 d . . . . .
C9 C -0.4534(4) -0.3405(4) 0.6807(2) 0.0332(10) Uani 1 1 d . . . . .
H9 H -0.4521 -0.3412 0.6278 0.040 Uiso 1 1 calc R U . . .
C10 C -0.5446(4) -0.4072(4) 0.7052(3) 0.0349(10) Uani 1 1 d . . . . .
C11 C -0.5459(4) -0.4049(4) 0.7827(3) 0.0363(11) Uani 1 1 d . . . . .
H11 H -0.6082 -0.4507 0.7992 0.044 Uiso 1 1 calc R U . . .
C12 C -0.4582(4) -0.3373(4) 0.8358(3) 0.0358(10) Uani 1 1 d . . . . .
C13 C -0.3653(4) -0.2694(4) 0.8120(3) 0.0368(11) Uani 1 1 d . . . . .
H13 H -0.3045 -0.2220 0.8483 0.044 Uiso 1 1 calc R U . . .
C14 C -0.6398(5) -0.4760(5) 0.5778(3) 0.0521(14) Uani 1 1 d . . . . .
H14A H -0.6366 -0.4045 0.5650 0.078 Uiso 1 1 calc R U . . .
H14B H -0.7099 -0.5279 0.5498 0.078 Uiso 1 1 calc R U . . .
H14C H -0.5757 -0.4952 0.5635 0.078 Uiso 1 1 calc R U . . .
C15 C -0.4594(4) -0.3339(4) 0.9164(3) 0.0399(11) Uani 1 1 d . . . . .
C16 C -0.4570(4) -0.3292(4) 0.9831(3) 0.0397(11) Uani 1 1 d . . . . .
C17 C -0.4537(4) -0.3212(4) 1.0638(2) 0.0351(10) Uani 1 1 d . . . . .
C18 C -0.5392(4) -0.3862(5) 1.0950(3) 0.0485(14) Uani 1 1 d . . . . .
H18 H -0.6013 -0.4383 1.0628 0.058 Uiso 1 1 calc R U . . .
C19 C -0.5325(5) -0.3738(5) 1.1730(3) 0.0490(14) Uani 1 1 d . . . . .
H19 H -0.5906 -0.4166 1.1949 0.059 Uiso 1 1 calc R U . . .
C20 C -0.4412(4) -0.2992(4) 1.2185(3) 0.0370(11) Uani 1 1 d . . . . .
H20 H -0.4366 -0.2915 1.2722 0.044 Uiso 1 1 calc R U . . .
C21 C -0.3640(4) -0.2475(4) 1.1133(2) 0.0294(9) Uani 1 1 d . . . . .
H21 H -0.3050 -0.2033 1.0928 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1589(4) 0.3072(4) 0.6828(3) 0.0424(12) Uani 1 1 d . . . . .
H22 H 0.2036 0.2974 0.6465 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1103(5) 0.3884(5) 0.6796(4) 0.0567(16) Uani 1 1 d . . . . .
H23 H 0.1210 0.4335 0.6411 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0460(5) 0.4034(5) 0.7325(3) 0.0464(13) Uani 1 1 d . . . . .
H24 H 0.0131 0.4596 0.7311 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0297(4) 0.3361(4) 0.7878(3) 0.0324(10) Uani 1 1 d . . . . .
C26 C 0.0816(4) 0.2560(4) 0.7882(2) 0.0302(9) Uani 1 1 d . . . . .
H26 H 0.0725 0.2101 0.8262 0.036 Uiso 1 1 calc R U . . .
C27 C -0.0338(4) 0.3501(4) 0.8445(3) 0.0358(10) Uani 1 1 d . . . . .
C28 C -0.0843(4) 0.3670(4) 0.8931(3) 0.0340(10) Uani 1 1 d . . . . .
C29 C -0.1385(4) 0.3954(4) 0.9531(2) 0.0307(9) Uani 1 1 d . . . . .
C30 C -0.1773(4) 0.3237(4) 1.0020(3) 0.0340(10) Uani 1 1 d . . . . .
H30 H -0.1717 0.2534 0.9951 0.041 Uiso 1 1 calc R U . . .
C31 C -0.2253(4) 0.3562(4) 1.0619(3) 0.0326(10) Uani 1 1 d . . . . .
C32 C -0.2336(4) 0.4585(4) 1.0714(3) 0.0326(10) Uani 1 1 d . . . . .
H32 H -0.2665 0.4799 1.1117 0.039 Uiso 1 1 calc R U . . .
C33 C -0.1937(4) 0.5306(4) 1.0218(3) 0.0313(9) Uani 1 1 d . . . . .
C34 C -0.1473(4) 0.4988(4) 0.9623(3) 0.0310(9) Uani 1 1 d . . . . .
H34 H -0.1215 0.5470 0.9279 0.037 Uiso 1 1 calc R U . . .
C35 C -0.1610(5) 0.7063(4) 0.9884(4) 0.0516(14) Uani 1 1 d . . . . .
H35A H -0.0795 0.7206 0.9941 0.077 Uiso 1 1 calc R U . . .
H35B H -0.1773 0.7728 1.0028 0.077 Uiso 1 1 calc R U . . .
H35C H -0.1966 0.6782 0.9352 0.077 Uiso 1 1 calc R U . . .
C36 C -0.2652(4) 0.2816(4) 1.1126(3) 0.0381(11) Uani 1 1 d . . . . .
C37 C -0.2958(4) 0.2177(4) 1.1539(3) 0.0395(11) Uani 1 1 d . . . . .
C38 C -0.3284(4) 0.1396(4) 1.2039(3) 0.0331(10) Uani 1 1 d . . . . .
C39 C -0.4066(5) 0.1418(4) 1.2502(3) 0.0430(12) Uani 1 1 d . . . . .
H39 H -0.4424 0.1960 1.2494 0.052 Uiso 1 1 calc R U . . .
C40 C -0.4313(5) 0.0649(4) 1.2971(3) 0.0456(13) Uani 1 1 d . . . . .
H40 H -0.4843 0.0656 1.3293 0.055 Uiso 1 1 calc R U . . .
C41 C -0.3790(4) -0.0134(4) 1.2975(3) 0.0383(11) Uani 1 1 d . . . . .
H41 H -0.3970 -0.0667 1.3299 0.046 Uiso 1 1 calc R U . . .
C42 C -0.2787(4) 0.0582(4) 1.2074(3) 0.0316(10) Uani 1 1 d . . . . .
H42 H -0.2253 0.0557 1.1759 0.038 Uiso 1 1 calc R U . . .
C43 C 0.4401(7) 0.1372(6) 0.5026(4) 0.0658(19) Uani 1 1 d . . . . .
C44 C 0.2426(7) 0.4812(7) 0.3009(5) 0.074(2) Uani 1 1 d . . . . .
C45 C 0.2613(7) 0.4748(7) 0.3801(4) 0.080(2) Uani 1 1 d . . . . .
H45A H 0.1966 0.4828 0.4011 0.120 Uiso 1 1 calc R U . . .
H45B H 0.3292 0.5319 0.4055 0.120 Uiso 1 1 calc R U . . .
H45C H 0.2709 0.4054 0.3883 0.120 Uiso 1 1 calc R U . . .
C46 C 0.0547(7) -0.0123(7) 0.9296(4) 0.088(3) Uani 1 1 d . . . . .
H46A H 0.0946 -0.0070 0.9819 0.131 Uiso 1 1 calc R U . . .
H46B H 0.0301 -0.0869 0.9056 0.131 Uiso 1 1 calc R U . . .
H46C H -0.0110 0.0126 0.9305 0.131 Uiso 1 1 calc R U . . .
C47 C -0.2831(15) 0.0324(15) 0.8636(11) 0.104(5) Uiso 0.6 1 d . . P A 1
C48 C 0.9858(10) 0.2824(11) 0.2340(9) 0.076(4) Uani 0.6 1 d . . P C 1
C49 C 1.0097(11) 0.2397(13) 0.1664(7) 0.082(4) Uani 0.6 1 d . . P C 1
H49A H 0.9532 0.1704 0.1468 0.123 Uiso 0.6 1 calc R U P C 1
H49B H 1.0844 0.2302 0.1768 0.123 Uiso 0.6 1 calc R U P C 1
H49C H 1.0082 0.2886 0.1284 0.123 Uiso 0.6 1 calc R U P C 1
C50 C 0.861(3) 0.310(3) 0.391(2) 0.121(10) Uiso 0.4 1 d . . P B 2
C51 C 0.8250(10) 0.1797(10) 0.6282(9) 0.114(4) Uani 0.9 1 d . . P . .
C52 C 0.745(2) 0.214(2) 0.6735(16) 0.286(13) Uiso 0.9 1 d . . P . .
H52A H 0.7188 0.2682 0.6494 0.429 Uiso 0.9 1 calc R U P . .
H52B H 0.7845 0.2432 0.7258 0.429 Uiso 0.9 1 calc R U P . .
H52C H 0.6804 0.1516 0.6743 0.429 Uiso 0.9 1 calc R U P . .
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_1
_geom_angle_site_symmetry_3
N4 Pd1 N2 179.65(15) 2_557 .
N4 Pd1 N3 90.53(15) 2_557 2_557
N2 Pd1 N3 89.30(15) . 2_557
N4 Pd1 N1 88.49(15) 2_557 .
N2 Pd1 N1 91.68(15) . .
N3 Pd1 N1 179.01(15) 2_557 .
O3 S1 O4 113.8(3) . .
O3 S1 O5 116.2(3) . .
O4 S1 O5 113.9(3) . .
O3 S1 C43 104.3(4) . .
O4 S1 C43 103.4(3) . .
O5 S1 C43 103.3(3) . .
O8 S2 O7 119.6(7) . .
O8 S2 O9 106.4(11) . .
O7 S2 O9 111.8(6) . .
O8 S2 C47 106.5(9) . .
O7 S2 C47 109.2(7) . .
O9 S2 C47 101.9(8) . .
O10 S3 O12 121.9(13) . .
O10 S3 O11 111.5(11) . .
O12 S3 O11 109.6(16) . .
O10 S3 C50 110.3(14) . .
O12 S3 C50 96.0(16) . .
O11 S3 C50 105.3(17) . .
C10 O1 C14 117.5(4) . .
C33 O2 C35 117.0(4) . .
C1 N1 C5 119.1(4) . .
C1 N1 Pd1 120.0(3) . .
C5 N1 Pd1 120.8(3) . .
C22 N2 C26 119.6(4) . .
C22 N2 Pd1 119.8(3) . .
C26 N2 Pd1 120.5(3) . .
C21 N3 C20 119.2(4) . .
C21 N3 Pd1 120.3(3) . 2_557
C20 N3 Pd1 120.6(3) . 2_557
C42 N4 C41 119.0(4) . .
C42 N4 Pd1 120.5(3) . 2_557
C41 N4 Pd1 120.5(3) . 2_557
N1 C1 C2 122.0(4) . .
C3 C2 C1 119.5(4) . .
C2 C3 C4 119.1(4) . .
C5 C4 C3 118.0(4) . .
C5 C4 C6 120.6(4) . .
C3 C4 C6 121.3(4) . .
N1 C5 C4 122.3(4) . .
C7 C6 C4 176.3(6) . .
C6 C7 C8 175.9(6) . .
C9 C8 C13 121.3(4) . .
C9 C8 C7 119.2(4) . .
C13 C8 C7 119.5(4) . .
C8 C9 C10 119.4(4) . .
O1 C10 C11 116.2(4) . .
O1 C10 C9 124.0(4) . .
C11 C10 C9 119.8(4) . .
C12 C11 C10 120.9(4) . .
C11 C12 C13 120.1(4) . .
C11 C12 C15 121.1(4) . .
C13 C12 C15 118.8(4) . .
C8 C13 C12 118.6(4) . .
C16 C15 C12 177.9(5) . .
C15 C16 C17 178.8(6) . .
C21 C17 C18 118.1(4) . .
C21 C17 C16 120.1(4) . .
C18 C17 C16 121.8(4) . .
C19 C18 C17 119.3(5) . .
C20 C19 C18 119.4(4) . .
N3 C20 C19 121.8(4) . .
N3 C21 C17 122.2(4) . .
N2 C22 C23 121.3(4) . .
C24 C23 C22 119.5(5) . .
C23 C24 C25 119.7(5) . .
C24 C25 C26 117.9(4) . .
C24 C25 C27 121.7(4) . .
C26 C25 C27 120.4(4) . .
N2 C26 C25 121.9(4) . .
C28 C27 C25 176.8(5) . .
C27 C28 C29 175.5(5) . .
C30 C29 C34 120.8(4) . .
C30 C29 C28 121.0(4) . .
C34 C29 C28 118.2(4) . .
C29 C30 C31 119.2(4) . .
C32 C31 C30 120.2(4) . .
C32 C31 C36 120.8(4) . .
C30 C31 C36 119.0(4) . .
C31 C32 C33 120.3(4) . .
O2 C33 C34 124.6(4) . .
O2 C33 C32 115.6(4) . .
C34 C33 C32 119.8(4) . .
C33 C34 C29 119.8(4) . .
C37 C36 C31 177.5(5) . .
C36 C37 C38 177.7(5) . .
C39 C38 C42 117.9(4) . .
C39 C38 C37 123.2(4) . .
C42 C38 C37 118.9(4) . .
C40 C39 C38 119.2(5) . .
C39 C40 C41 119.7(4) . .
N4 C41 C40 121.6(4) . .
N4 C42 C38 122.6(4) . .
F3 C43 F2 107.5(6) . .
F3 C43 F1 109.3(6) . .
F2 C43 F1 105.7(7) . .
F3 C43 S1 112.7(6) . .
F2 C43 S1 110.7(5) . .
F1 C43 S1 110.8(4) . .
N5 C44 C45 178.2(10) . .
F6 C47 F5 108.3(15) . .
F6 C47 F4 102.2(15) . .
F5 C47 F4 104.1(16) . .
F6 C47 S2 119.4(13) . .
F5 C47 S2 113.4(13) . .
F4 C47 S2 107.8(12) . .
N6 C48 C49 169.7(17) . .
F9 C50 F7 115(4) . .
F9 C50 F8 127(4) . .
F7 C50 F8 102(3) . .
F9 C50 S3 96(3) . .
F7 C50 S3 110(2) . .
F8 C50 S3 106(2) . .
N8 C51 C52 162(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N4 2.023(4) 2_557
Pd1 N2 2.024(4) .
Pd1 N3 2.025(4) 2_557
Pd1 N1 2.025(4) .
S1 O3 1.411(5) .
S1 O4 1.432(4) .
S1 O5 1.434(4) .
S1 C43 1.812(7) .
S2 O8 1.307(11) .
S2 O7 1.381(7) .
S2 O9 1.416(12) .
S2 C47 1.806(18) .
S3 O10 1.313(11) .
S3 O12 1.342(18) .
S3 O11 1.452(18) .
S3 C50 1.84(4) .
F1 C43 1.330(8) .
F2 C43 1.327(8) .
F3 C43 1.279(9) .
F4 C47 1.43(2) .
F5 C47 1.308(19) .
F6 C47 1.262(18) .
F7 C50 1.29(4) .
F8 C50 1.31(4) .
F9 C50 1.00(4) .
O1 C10 1.358(6) .
O1 C14 1.425(6) .
O2 C33 1.355(6) .
O2 C35 1.438(6) .
O6 C46 1.368(8) .
N1 C1 1.337(6) .
N1 C5 1.341(6) .
N2 C22 1.341(6) .
N2 C26 1.346(5) .
N3 C21 1.342(5) .
N3 C20 1.350(6) .
N3 Pd1 2.025(4) 2_557
N4 C42 1.333(6) .
N4 C41 1.344(6) .
N4 Pd1 2.023(4) 2_557
N5 C44 1.141(10) .
N6 C48 1.17(2) .
N8 C51 1.059(13) .
C1 C2 1.383(7) .
C2 C3 1.372(7) .
C3 C4 1.400(7) .
C4 C5 1.393(6) .
C4 C6 1.427(6) .
C6 C7 1.182(7) .
C7 C8 1.443(6) .
C8 C9 1.385(6) .
C8 C13 1.396(6) .
C9 C10 1.392(6) .
C10 C11 1.390(6) .
C11 C12 1.374(7) .
C12 C13 1.406(6) .
C12 C15 1.446(6) .
C15 C16 1.188(7) .
C16 C17 1.435(6) .
C17 C21 1.387(6) .
C17 C18 1.398(7) .
C18 C19 1.380(7) .
C19 C20 1.373(7) .
C22 C23 1.381(8) .
C23 C24 1.378(7) .
C24 C25 1.387(7) .
C25 C26 1.396(7) .
C25 C27 1.420(6) .
C27 C28 1.199(7) .
C28 C29 1.440(6) .
C29 C30 1.384(6) .
C29 C34 1.398(6) .
C30 C31 1.406(6) .
C31 C32 1.382(7) .
C31 C36 1.437(6) .
C32 C33 1.399(6) .
C33 C34 1.385(6) .
C36 C37 1.190(7) .
C37 C38 1.437(6) .
C38 C39 1.391(7) .
C38 C42 1.394(6) .
C39 C40 1.373(7) .
C40 C41 1.379(7) .
C44 C45 1.416(11) .
C48 C49 1.40(2) .
C51 C52 1.53(3) .
