#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:32:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179484 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/81/4338109.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_4338109
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, N4 O8 Pt, 2(C F3 O3 S), 3 (C2 H3 N), 2 (H2 O)'
_chemical_formula_sum            'C92 H73 F6 N19 O20 Pd2 Pt S2'
_chemical_formula_weight         2350.70
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.570(2)
_cell_angle_beta                 100.104(2)
_cell_angle_gamma                105.592(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2300(5)
_cell_length_b                   13.5899(5)
_cell_length_c                   16.4293(7)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.49
_cell_volume                     2584.65(18)
_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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0212
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            118345
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         1.261
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.4710
_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    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.975
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         15880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0491
_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)+(0.0739P)²+6.3144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                13465
_reflns_number_total             15880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic402539x_si_001.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
'Adding full bibliography for 4338108--4338109.cif.'
_cod_database_code               4338109
#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
Pt1A Pt 0.5000 0.0000 0.5000 0.02760(8) Uani 0.6 2 d S . P A 1
Pt1B Pt 0.42664(8) 0.01640(6) 0.54321(5) 0.03972(18) Uani 0.2 1 d . . P A 2
Pd1 Pd 0.85973(2) 0.18356(2) 0.77249(2) 0.02631(7) Uani 1 1 d . . . . .
S1A S 1.1319(2) 0.2918(2) 1.01469(17) 0.0529(6) Uani 0.5 1 d . . P B 1
S1B S 1.1786(2) 0.2756(2) 0.99811(17) 0.0539(6) Uani 0.5 1 d . . P B 2
F1A F 1.0721(13) 0.0909(9) 1.0063(8) 0.091(4) Uani 0.5 1 d . . P B 1
F2A F 1.2428(9) 0.1619(8) 0.9848(7) 0.084(3) Uani 0.5 1 d . . P B 1
F3A F 1.2005(14) 0.1537(14) 1.1148(14) 0.090(4) Uani 0.5 1 d . . P B 1
F1B F 1.0626(13) 0.2401(11) 1.1188(8) 0.130(5) Uani 0.5 1 d . . P B 2
F2B F 1.0529(13) 0.1098(11) 1.0490(8) 0.105(5) Uani 0.5 1 d . . P B 2
F3B F 1.214(2) 0.1892(17) 1.127(2) 0.157(11) Uani 0.5 1 d . . P B 2
O1 O 0.0881(3) -0.4440(3) 0.8650(2) 0.0614(10) Uani 1 1 d . . . . .
O2 O 0.2770(3) 0.6242(2) 0.45291(18) 0.0423(6) Uani 1 1 d . . . . .
O3 O 0.6754(4) 0.0873(3) 0.6297(3) 0.0734(13) Uani 1 1 d . . . . .
O4 O 0.6070(6) -0.0748(4) 0.6400(5) 0.122(2) Uani 1 1 d . . . . .
O5A O 0.4236(8) 0.0831(6) 0.6320(5) 0.0587(18) Uani 0.6 1 d . . P A 1
O6A O 0.2832(8) 0.0016(11) 0.5327(10) 0.086(4) Uani 0.6 1 d . . P A 1
O5B O 0.442(2) 0.0398(16) 0.7176(11) 0.067(5) Uani 0.2 1 d . . P A 2
O6B O 0.402(3) 0.1610(19) 0.6581(15) 0.104(10) Uani 0.2 1 d . . P A 2
O7B O 0.1875(15) -0.0792(15) 0.5269(15) 0.070(6) Uani 0.2 1 d . . P A 2
O8B O 0.2151(16) 0.0479(13) 0.4550(11) 0.057(4) Uani 0.2 1 d . . P A 2
O9 O 1.2406(4) 0.3675(3) 1.0443(3) 0.0708(11) Uani 1 1 d . . . . .
O10A O 1.087(2) 0.281(2) 0.9266(13) 0.061(4) Uani 0.5 1 d . . P B 1
O11A O 1.0449(8) 0.2864(10) 1.0646(7) 0.090(3) Uani 0.5 1 d . . P B 1
O10B O 1.074(2) 0.2884(19) 0.9468(13) 0.060(4) Uani 0.5 1 d . . P B 2
O11B O 1.2371(9) 0.2153(9) 0.9604(7) 0.076(3) Uani 0.5 1 d . . P B 2
O12 O 0.5448(11) -0.2999(10) 1.1224(8) 0.105(4) Uiso 0.5 1 d . . P C 3
O13A O 0.072(2) 0.079(2) 0.5727(16) 0.102(7) Uiso 0.25 1 d . . P D 1
O13B O 0.031(3) -0.016(3) 0.501(3) 0.151(13) Uiso 0.25 1 d . . P E 2
N1 N 0.7656(2) 0.1096(2) 0.85454(18) 0.0298(5) Uani 1 1 d . . . . .
N2 N 0.2951(4) -0.1487(4) 0.6669(3) 0.0701(14) Uani 1 1 d . . . . .
H2A H 0.3588 -0.1007 0.6872 0.084 Uiso 1 1 calc R U . . .
H2B H 0.2642 -0.1516 0.6141 0.084 Uiso 1 1 calc R U . . .
N3 N 0.9590(3) 0.2655(2) 0.69606(18) 0.0323(6) Uani 1 1 d . . . . .
N4 N 0.7880(2) 0.3011(2) 0.77843(16) 0.0282(5) Uani 1 1 d . . . . .
N5 N 0.3345(4) 0.2363(3) 0.5077(3) 0.0611(12) Uani 1 1 d . . . . .
H5A H 0.3848 0.2263 0.5499 0.073 Uiso 1 1 calc R U . . .
H5B H 0.2938 0.1850 0.4725 0.073 Uiso 1 1 calc R U . . .
N6 N 0.9365(3) 0.0689(2) 0.7684(2) 0.0371(6) Uani 1 1 d . . . . .
N7 N 0.6050(5) 0.0083(4) 0.5997(4) 0.0796(16) Uani 1 1 d . . . . .
N8A N 0.3899(10) 0.0376(6) 0.5648(6) 0.067(3) Uani 0.6 1 d . . P A 1
N8B N 0.4234(17) 0.0876(15) 0.6648(8) 0.029(4) Uani 0.2 1 d . . P A 2
N9B N 0.249(2) 0.000(2) 0.514(2) 0.041(5) Uani 0.2 1 d . . P A 2
N10 N 0.4034(10) -0.4264(9) 0.7669(7) 0.146(4) Uani 1 1 d . . . . .
N11A N 0.3923(9) -0.2497(8) 1.0686(7) 0.065(2) Uiso 0.25 1 d . . P F 1
N11B N 0.3923(9) -0.2497(8) 1.0686(7) 0.065(2) Uiso 0.25 1 d . . P G 2
C1 C 0.8087(3) 0.1311(3) 0.9356(2) 0.0387(8) Uani 1 1 d . . . . .
H1 H 0.8816 0.1798 0.9524 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7496(4) 0.0838(4) 0.9951(3) 0.0476(10) Uani 1 1 d . . . . .
H2 H 0.7817 0.1002 1.0521 0.057 Uiso 1 1 calc R U . . .
C3 C 0.6439(4) 0.0129(4) 0.9716(3) 0.0482(10) Uani 1 1 d . . . . .
H3 H 0.6028 -0.0209 1.0120 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6617(3) 0.0429(3) 0.8309(2) 0.0360(7) Uani 1 1 d . . . . .
H4 H 0.6302 0.0301 0.7735 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5984(3) -0.0082(3) 0.8874(3) 0.0403(8) Uani 1 1 d . . . . .
C6 C 0.4878(4) -0.0794(4) 0.8584(3) 0.0503(10) Uani 1 1 d . . . . .
C7 C 0.3960(4) -0.1410(4) 0.8350(3) 0.0500(11) Uani 1 1 d . . . . .
C8 C 0.2912(3) -0.2164(3) 0.8023(2) 0.0418(9) Uani 1 1 d . . . . .
C9 C 0.2408(3) -0.2899(3) 0.8534(2) 0.0417(8) Uani 1 1 d . . . . .
H9 H 0.2741 -0.2874 0.9104 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2438(4) -0.2192(3) 0.7179(2) 0.0432(9) Uani 1 1 d . . . . .
C11 C 0.1371(6) -0.4422(5) 0.9501(3) 0.083(2) Uani 1 1 d . . . . .
H11A H 0.1397 -0.3771 0.9776 0.125 Uiso 1 1 calc R U . . .
H11B H 0.2156 -0.4494 0.9555 0.125 Uiso 1 1 calc R U . . .
H11C H 0.0898 -0.4988 0.9759 0.125 Uiso 1 1 calc R U . . .
C12 C 0.1424(3) -0.3663(3) 0.8209(2) 0.0402(8) Uani 1 1 d . . . . .
C13 C 0.1430(3) -0.2987(3) 0.6857(2) 0.0392(8) Uani 1 1 d . . . . .
C14 C 0.0936(3) -0.3702(3) 0.7378(2) 0.0395(8) Uani 1 1 d . . . . .
H14 H 0.0253 -0.4226 0.7162 0.047 Uiso 1 1 calc R U . . .
C15 C 0.9044(4) 0.3059(4) 0.4007(3) 0.0444(9) Uani 1 1 d . . . . .
C16 C 0.9403(4) 0.3112(4) 0.4739(3) 0.0449(9) Uani 1 1 d . . . . .
C17 C 0.9837(3) 0.3192(3) 0.5607(2) 0.0401(8) Uani 1 1 d . . . . .
C18 C 1.0888(4) 0.3902(4) 0.5960(3) 0.0471(9) Uani 1 1 d . . . . .
H18 H 1.1337 0.4333 0.5618 0.057 Uiso 1 1 calc R U . . .
C19 C 0.9216(3) 0.2573(3) 0.6137(2) 0.0362(7) Uani 1 1 d . . . . .
H19 H 0.8511 0.2080 0.5909 0.043 Uiso 1 1 calc R U . . .
C20 C 1.1260(4) 0.3967(4) 0.6805(3) 0.0480(10) Uani 1 1 d . . . . .
H20 H 1.1967 0.4443 0.7052 0.058 Uiso 1 1 calc R U . . .
C21 C 1.0594(3) 0.3332(3) 0.7289(2) 0.0414(8) Uani 1 1 d . . . . .
H21 H 1.0855 0.3375 0.7872 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8463(3) 0.3814(3) 0.8306(2) 0.0386(8) Uani 1 1 d . . . . .
H22 H 0.9166 0.3797 0.8652 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8068(4) 0.4667(3) 0.8352(3) 0.0486(10) Uani 1 1 d . . . . .
H23 H 0.8498 0.5234 0.8724 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7039(4) 0.4691(3) 0.7853(3) 0.0434(9) Uani 1 1 d . . . . .
H24 H 0.6742 0.5265 0.7891 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6893(3) 0.3024(3) 0.7287(2) 0.0309(6) Uani 1 1 d . . . . .
H25 H 0.6487 0.2447 0.6920 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6444(3) 0.3864(3) 0.7295(2) 0.0334(7) Uani 1 1 d . . . . .
C27 C 0.5441(4) 0.3898(3) 0.6713(2) 0.0400(8) Uani 1 1 d . . . . .
C28 C 0.4686(3) 0.4008(3) 0.6184(2) 0.0387(8) Uani 1 1 d . . . . .
C29 C 0.3830(3) 0.4155(3) 0.5518(2) 0.0367(7) Uani 1 1 d . . . . .
C30 C 0.3702(3) 0.5133(3) 0.5389(2) 0.0353(7) Uani 1 1 d . . . . .
H30 H 0.4141 0.5688 0.5769 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3196(3) 0.3325(3) 0.4969(2) 0.0390(8) Uani 1 1 d . . . . .
C32 C 0.3493(4) 0.7093(4) 0.5049(3) 0.0514(10) Uani 1 1 d . . . . .
H32A H 0.3342 0.7016 0.5614 0.077 Uiso 1 1 calc R U . . .
H32B H 0.3334 0.7724 0.4842 0.077 Uiso 1 1 calc R U . . .
H32C H 0.4304 0.7128 0.5049 0.077 Uiso 1 1 calc R U . . .
C33 C 0.2937(3) 0.5303(3) 0.4709(2) 0.0340(7) Uani 1 1 d . . . . .
C34 C 0.2407(3) 0.3503(3) 0.4281(2) 0.0371(7) Uani 1 1 d . . . . .
C35 C 0.2291(3) 0.4487(3) 0.4162(2) 0.0351(7) Uani 1 1 d . . . . .
H35 H 0.1763 0.4600 0.3699 0.042 Uiso 1 1 calc R U . . .
C36 C 0.8246(4) -0.2657(3) 0.6286(3) 0.0430(9) Uani 1 1 d . . . . .
C37 C 0.8732(4) -0.1898(4) 0.6712(3) 0.0481(10) Uani 1 1 d . . . . .
C38 C 0.9339(4) -0.0985(4) 0.7207(3) 0.0498(11) Uani 1 1 d . . . . .
C39 C 1.0448(6) -0.0849(5) 0.7651(6) 0.104(3) Uani 1 1 d . . . . .
H39 H 1.0819 -0.1379 0.7652 0.125 Uiso 1 1 calc R U . . .
C40 C 0.8828(3) -0.0191(3) 0.7242(2) 0.0349(7) Uani 1 1 d . . . . .
H40 H 0.8068 -0.0277 0.6939 0.042 Uiso 1 1 calc R U . . .
C41 C 1.1002(6) 0.0074(6) 0.8091(6) 0.114(4) Uani 1 1 d . . . . .
H41 H 1.1769 0.0186 0.8390 0.137 Uiso 1 1 calc R U . . .
C42 C 1.0449(5) 0.0832(4) 0.8100(4) 0.0730(19) Uani 1 1 d . . . . .
H42 H 1.0839 0.1465 0.8403 0.088 Uiso 1 1 calc R U . . .
C43A C 1.1667(12) 0.1705(11) 1.0301(9) 0.071(3) Uani 0.5 1 d . . P B 1
C43B C 1.1242(13) 0.1969(12) 1.0788(9) 0.075(3) Uani 0.5 1 d . . P B 2
C44 C 0.4786(8) -0.3626(8) 0.7562(6) 0.095(3) Uani 1 1 d . . . . .
C45 C 0.5636(9) -0.2783(9) 0.7348(9) 0.140(5) Uani 1 1 d . . . . .
H45A H 0.6122 -0.3032 0.7028 0.210 Uiso 1 1 calc R U . . .
H45B H 0.6115 -0.2401 0.7854 0.210 Uiso 1 1 calc R U . . .
H45C H 0.5256 -0.2332 0.7015 0.210 Uiso 1 1 calc R U . . .
C46A C 0.4708(18) -0.2405(16) 1.1105(13) 0.052(4) Uiso 0.25 1 d . . P F 1
C47A C 0.576(3) -0.190(3) 1.165(2) 0.103(10) Uiso 0.25 1 d . . P F 1
C46B C 0.441(3) -0.298(3) 1.061(2) 0.087(8) Uiso 0.25 1 d . . P G 2
C47B C 0.497(2) -0.388(2) 1.0433(17) 0.072(6) Uiso 0.25 1 d . . P G 2
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'
Pt Pt -1.7033 8.3905 '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
N7 Pt1A N7 180.0 . 2_656
N7 Pt1A N8A 88.9(4) . .
N7 Pt1A N8A 91.1(4) 2_656 .
N8A Pt1A N8A 180.0(7) . 2_656
N9B Pt1B N8B 87.1(10) . .
N9B Pt1B N7 165.7(9) . .
N8B Pt1B N7 86.2(6) . .
N9B Pt1B N7 79.4(9) . 2_656
N8B Pt1B N7 157.4(6) . 2_656
N7 Pt1B N7 110.67(19) . 2_656
N1 Pd1 N4 89.98(11) . .
N1 Pd1 N6 90.70(13) . .
N4 Pd1 N6 178.15(12) . .
N1 Pd1 N3 176.16(12) . .
N4 Pd1 N3 88.06(12) . .
N6 Pd1 N3 91.16(14) . .
O11A S1A O9 115.0(5) . .
O11A S1A O10A 113.6(11) . .
O9 S1A O10A 117.9(11) . .
O11A S1A C43A 102.9(8) . .
O9 S1A C43A 103.8(5) . .
O10A S1A C43A 100.6(11) . .
O9 S1B O11B 120.7(5) . .
O9 S1B O10B 110.2(9) . .
O11B S1B O10B 115.5(8) . .
O9 S1B C43B 101.0(6) . .
O11B S1B C43B 103.3(8) . .
O10B S1B C43B 103.1(10) . .
C12 O1 C11 116.4(3) . .
C33 O2 C32 116.6(3) . .
C4 N1 C1 119.2(3) . .
C4 N1 Pd1 122.6(2) . .
C1 N1 Pd1 118.2(2) . .
C21 N3 C19 119.9(3) . .
C21 N3 Pd1 119.2(2) . .
C19 N3 Pd1 120.7(2) . .
C22 N4 C25 120.1(3) . .
C22 N4 Pd1 117.7(2) . .
C25 N4 Pd1 122.0(2) . .
C40 N6 C42 119.5(4) . .
C40 N6 Pd1 121.6(3) . .
C42 N6 Pd1 118.8(3) . .
O3 N7 O4 116.4(6) . .
O3 N7 Pt1A 123.5(5) . .
O4 N7 Pt1A 120.0(4) . .
O3 N7 Pt1B 117.8(5) . .
O4 N7 Pt1B 114.1(4) . .
O3 N7 Pt1B 116.3(4) . 2_656
O4 N7 Pt1B 114.5(5) . 2_656
O5A N8A O6A 123.5(12) . .
O5A N8A Pt1A 121.5(9) . .
O6A N8A Pt1A 114.7(10) . .
O6B N8B O5B 135(2) . .
O6B N8B Pt1B 111.8(15) . .
O5B N8B Pt1B 112.7(18) . .
O7B N9B O8B 119(3) . .
O7B N9B Pt1B 117(2) . .
O8B N9B Pt1B 117(2) . .
N1 C1 C2 121.4(4) . .
C3 C2 C1 119.9(4) . .
C2 C3 C5 118.6(4) . .
N1 C4 C5 122.2(3) . .
C4 C5 C3 118.5(4) . .
C4 C5 C6 119.7(4) . .
C3 C5 C6 121.7(4) . .
C7 C6 C5 178.4(6) . .
C6 C7 C8 175.5(5) . .
C9 C8 C10 121.0(3) . .
C9 C8 C7 119.6(4) . .
C10 C8 C7 119.3(4) . .
C12 C9 C8 119.8(4) . .
N2 C10 C8 121.1(4) . .
N2 C10 C13 120.6(4) . .
C8 C10 C13 118.3(4) . .
O1 C12 C9 124.4(4) . .
O1 C12 C14 115.3(3) . .
C9 C12 C14 120.2(4) . .
C14 C13 C10 119.8(3) . .
C14 C13 C15 120.7(4) . 2_656
C10 C13 C15 119.5(4) . 2_656
C12 C14 C13 121.0(4) . .
C16 C15 C13 177.7(4) . 2_656
C15 C16 C17 179.0(5) . .
C19 C17 C18 118.0(4) . .
C19 C17 C16 120.5(4) . .
C18 C17 C16 121.5(4) . .
C20 C18 C17 119.4(4) . .
N3 C19 C17 121.6(3) . .
C18 C20 C21 119.3(4) . .
N3 C21 C20 121.8(4) . .
N4 C22 C23 121.5(3) . .
C22 C23 C24 119.4(4) . .
C23 C24 C26 119.2(4) . .
N4 C25 C26 121.7(3) . .
C24 C26 C25 118.1(3) . .
C24 C26 C27 121.1(3) . .
C25 C26 C27 120.7(3) . .
C28 C27 C26 172.5(5) . .
C27 C28 C29 176.6(5) . .
C30 C29 C31 120.9(3) . .
C30 C29 C28 119.7(3) . .
C31 C29 C28 119.2(4) . .
C33 C30 C29 120.6(3) . .
N5 C31 C29 121.2(4) . .
N5 C31 C34 120.6(4) . .
C29 C31 C34 118.2(4) . .
O2 C33 C35 116.3(3) . .
O2 C33 C30 124.4(3) . .
C35 C33 C30 119.4(3) . .
C35 C34 C31 120.1(3) . .
C35 C34 C36 121.3(4) . 2_656
C31 C34 C36 118.6(4) . 2_656
C33 C35 C34 120.9(3) . .
C37 C36 C34 173.6(5) . 2_656
C36 C37 C38 178.3(6) . .
C39 C38 C40 118.2(4) . .
C39 C38 C37 121.9(4) . .
C40 C38 C37 119.9(4) . .
C41 C39 C38 118.7(5) . .
N6 C40 C38 122.5(4) . .
C42 C41 C39 120.3(5) . .
N6 C42 C41 120.8(5) . .
F2A C43A F1A 107.0(13) . .
F2A C43A F3A 112.9(13) . .
F1A C43A F3A 102.1(13) . .
F2A C43A S1A 110.3(9) . .
F1A C43A S1A 111.0(10) . .
F3A C43A S1A 113.1(12) . .
F3B C43B F2B 114.2(16) . .
F3B C43B F1B 111(2) . .
F2B C43B F1B 104.0(15) . .
F3B C43B S1B 104.4(17) . .
F2B C43B S1B 112.2(12) . .
F1B C43B S1B 111.6(11) . .
N10 C44 C45 172.7(13) . .
N11A C46A C47A 159(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1A N7 1.877(6) .
Pt1A N8A 2.017(10) .
Pt1B N9B 2.09(3) .
Pt1B N8B 2.222(17) .
Pt1B N7 2.247(7) .
Pt1B N7 2.318(6) 2_656
Pd1 N1 2.025(3) .
Pd1 N4 2.027(3) .
Pd1 N6 2.030(3) .
Pd1 N3 2.031(3) .
S1A O11A 1.441(11) .
S1A O9 1.445(5) .
S1A O10A 1.45(2) .
S1A C43A 1.820(14) .
S1B O9 1.407(4) .
S1B O11B 1.423(10) .
S1B O10B 1.46(3) .
S1B C43B 1.817(16) .
F1A C43A 1.349(19) .
F2A C43A 1.316(18) .
F3A C43A 1.42(2) .
F1B C43B 1.322(19) .
F2B C43B 1.30(2) .
F3B C43B 1.27(3) .
O1 C12 1.374(5) .
O1 C11 1.417(6) .
O2 C33 1.372(5) .
O2 C32 1.420(5) .
O3 N7 1.217(6) .
O4 N7 1.318(8) .
O5A N8A 1.210(12) .
O6A N8A 1.276(15) .
O5B N8B 1.12(3) .
O6B N8B 1.10(3) .
O7B N9B 1.18(3) .
O8B N9B 1.24(3) .
N1 C4 1.337(4) .
N1 C1 1.342(5) .
N2 C10 1.374(6) .
N3 C21 1.340(5) .
N3 C19 1.344(4) .
N4 C22 1.335(4) .
N4 C25 1.339(4) .
N5 C31 1.377(6) .
N6 C40 1.335(5) .
N6 C42 1.343(5) .
N10 C44 1.122(13) .
N11A C46A 1.06(2) .
C1 C2 1.378(6) .
C2 C3 1.377(6) .
C3 C5 1.393(6) .
C4 C5 1.384(5) .
C5 C6 1.434(6) .
C6 C7 1.202(6) .
C7 C8 1.422(5) .
C8 C9 1.398(6) .
C8 C10 1.402(6) .
C9 C12 1.380(5) .
C10 C13 1.418(6) .
C12 C14 1.385(5) .
C13 C14 1.388(5) .
C13 C15 1.427(5) 2_656
C15 C16 1.200(6) .
C16 C17 1.425(6) .
C17 C19 1.395(5) .
C17 C18 1.407(6) .
C18 C20 1.378(6) .
C20 C21 1.380(6) .
C22 C23 1.376(6) .
C23 C24 1.385(6) .
C24 C26 1.392(5) .
C25 C26 1.394(5) .
C26 C27 1.428(5) .
C27 C28 1.195(5) .
C28 C29 1.431(5) .
C29 C30 1.393(5) .
C29 C31 1.397(5) .
C30 C33 1.390(5) .
C31 C34 1.419(5) .
C33 C35 1.386(5) .
C34 C35 1.395(6) .
C34 C36 1.433(5) 2_656
C36 C37 1.190(6) .
C37 C38 1.423(6) .
C38 C39 1.385(7) .
C38 C40 1.390(5) .
C39 C41 1.382(8) .
C41 C42 1.378(7) .
C44 C45 1.419(15) .
C46A C47A 1.43(4) .
C46B C47B 1.61(4) .
