# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pd01lt

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H23 N2 O2 Pd, C2 F6 N O4 S2'
_chemical_formula_sum            'C13 H23 F6 N3 O6 Pd S2'
_chemical_formula_weight         601.86

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6854(11)
_cell_length_b                   10.5387(13)
_cell_length_c                   13.6525(17)
_cell_angle_alpha                104.6770(10)
_cell_angle_beta                 92.0660(10)
_cell_angle_gamma                112.0220(10)
_cell_volume                     1108.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5917
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.58
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_T_max  0.8086
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            5547
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3976
_reflns_number_gt                3913
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0167P)²+0.8953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3976
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C -0.1628(3) 0.0340(2) 0.31152(19) 0.0213(5) Uani 1 1 d . . .
H1A H -0.1415 -0.0528 0.2871 0.032 Uiso 1 1 calc R . .
H1B H -0.2278 0.0442 0.2560 0.032 Uiso 1 1 calc R . .
H1C H -0.2263 0.0274 0.3692 0.032 Uiso 1 1 calc R . .
C2 C -0.0359(3) 0.2901(3) 0.38604(19) 0.0233(5) Uani 1 1 d . . .
H2A H -0.1019 0.2783 0.4423 0.035 Uiso 1 1 calc R . .
H2B H -0.0995 0.3033 0.3314 0.035 Uiso 1 1 calc R . .
H2C H 0.0700 0.3741 0.4112 0.035 Uiso 1 1 calc R . .
C3 C 0.1031(3) 0.1386(3) 0.42381(17) 0.0190(5) Uani 1 1 d . . .
H3A H 0.0975 0.0398 0.4019 0.023 Uiso 1 1 calc R . .
H3B H 0.0584 0.1526 0.4896 0.023 Uiso 1 1 calc R . .
C4 C 0.2833(3) 0.2440(3) 0.43762(17) 0.0206(5) Uani 1 1 d . . .
H4A H 0.2909 0.3426 0.4673 0.025 Uiso 1 1 calc R . .
H4B H 0.3544 0.2243 0.4851 0.025 Uiso 1 1 calc R . .
C5 C 0.3965(3) 0.1087(3) 0.30866(19) 0.0226(5) Uani 1 1 d . . .
H5A H 0.4862 0.1235 0.3614 0.034 Uiso 1 1 calc R . .
H5B H 0.4378 0.1027 0.2425 0.034 Uiso 1 1 calc R . .
H5C H 0.3005 0.0196 0.3042 0.034 Uiso 1 1 calc R . .
C6 C 0.4901(3) 0.3639(2) 0.33950(18) 0.0184(5) Uani 1 1 d . . .
H6A H 0.4584 0.4457 0.3603 0.028 Uiso 1 1 calc R . .
H6B H 0.5252 0.3571 0.2716 0.028 Uiso 1 1 calc R . .
H6C H 0.5832 0.3768 0.3890 0.028 Uiso 1 1 calc R . .
C7 C -0.2215(3) 0.1335(3) -0.01235(19) 0.0243(5) Uani 1 1 d . . .
H7A H -0.3074 0.1176 0.0330 0.036 Uiso 1 1 calc R . .
H7B H -0.2535 0.0485 -0.0714 0.036 Uiso 1 1 calc R . .
H7C H -0.2118 0.2161 -0.0360 0.036 Uiso 1 1 calc R . .
C8 C -0.0557(3) 0.1612(2) 0.04494(17) 0.0175(5) Uani 1 1 d . . .
C9 C 0.0848(3) 0.1896(2) -0.00540(17) 0.0191(5) Uani 1 1 d . . .
H9 H 0.0677 0.1901 -0.0744 0.023 Uiso 1 1 calc R . .
C10 C 0.2474(3) 0.2173(2) 0.03469(17) 0.0181(5) Uani 1 1 d . . .
C11 C 0.3831(3) 0.2423(3) -0.03192(19) 0.0269(6) Uani 1 1 d . . .
H11A H 0.4693 0.3393 -0.0034 0.040 Uiso 1 1 calc R . .
H11B H 0.3348 0.2312 -0.1011 0.040 Uiso 1 1 calc R . .
H11C H 0.4338 0.1729 -0.0347 0.040 Uiso 1 1 calc R . .
C12 C 0.3780(3) 0.6867(3) 0.26010(19) 0.0222(5) Uani 1 1 d . . .
C13 C -0.1434(3) 0.5175(3) 0.16271(18) 0.0220(5) Uani 1 1 d . . .
F1 F 0.3405(2) 0.55342(18) 0.20581(12) 0.0359(4) Uani 1 1 d . . .
F2 F 0.54207(19) 0.7482(2) 0.29249(13) 0.0385(4) Uani 1 1 d . . .
F3 F 0.3422(2) 0.75522(19) 0.19934(12) 0.0339(4) Uani 1 1 d . . .
F4 F -0.0286(2) 0.51528(19) 0.10211(12) 0.0410(4) Uani 1 1 d . . .
F5 F -0.2622(2) 0.54080(17) 0.11620(13) 0.0406(4) Uani 1 1 d . . .
F6 F -0.21230(19) 0.38982(14) 0.17811(11) 0.0261(3) Uani 1 1 d . . .
N1 N 0.0000(2) 0.16062(19) 0.34525(14) 0.0158(4) Uani 1 1 d . . .
N2 N 0.3436(2) 0.2303(2) 0.33584(14) 0.0157(4) Uani 1 1 d . . .
N3 N 0.0748(2) 0.6019(2) 0.32514(15) 0.0185(4) Uani 1 1 d . . .
O1 O -0.0601(2) 0.15586(17) 0.13773(12) 0.0179(3) Uani 1 1 d . . .
O2 O 0.2974(2) 0.22325(17) 0.12621(12) 0.0182(3) Uani 1 1 d . . .
O3 O 0.3048(2) 0.84259(18) 0.41661(13) 0.0261(4) Uani 1 1 d . . .
O4 O 0.3203(2) 0.61804(19) 0.42705(13) 0.0237(4) Uani 1 1 d . . .
O5 O 0.0219(2) 0.78808(17) 0.25533(14) 0.0246(4) Uani 1 1 d . . .
O6 O -0.1876(2) 0.6423(2) 0.34171(14) 0.0281(4) Uani 1 1 d . . .
Pd1 Pd 0.143835(19) 0.191858(16) 0.230847(11) 0.01174(8) Uani 1 1 d . . .
S1 S 0.26393(7) 0.69420(6) 0.37070(4) 0.01584(13) Uani 1 1 d . . .
S2 S -0.05104(7) 0.65829(6) 0.28395(4) 0.01536(13) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.490(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.489(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.489(3) . ?
C3 C4 1.513(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.494(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.484(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.491(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.503(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O1 1.284(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 O2 1.286(3) . ?
C10 C11 1.500(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 F1 1.320(3) . ?
C12 F3 1.326(3) . ?
C12 F2 1.328(3) . ?
C12 S1 1.837(2) . ?
C13 F4 1.322(3) . ?
C13 F5 1.323(3) . ?
C13 F6 1.327(3) . ?
C13 S2 1.831(2) . ?
N1 Pd1 2.0496(19) . ?
N2 Pd1 2.0564(19) . ?
N3 S1 1.566(2) . ?
N3 S2 1.5742(19) . ?
O1 Pd1 1.9966(16) . ?
O2 Pd1 1.9936(16) . ?
O3 S1 1.4267(18) . ?
O4 S1 1.4338(17) . ?
O5 S2 1.4366(17) . ?
O6 S2 1.4290(18) . ?

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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 109.50(18) . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N2 C4 C3 109.01(18) . . ?
N2 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 126.6(2) . . ?
O1 C8 C7 114.7(2) . . ?
C9 C8 C7 118.7(2) . . ?
C10 C9 C8 126.9(2) . . ?
C10 C9 H9 116.6 . . ?
C8 C9 H9 116.6 . . ?
O2 C10 C9 126.4(2) . . ?
O2 C10 C11 114.1(2) . . ?
C9 C10 C11 119.5(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F1 C12 F3 108.4(2) . . ?
F1 C12 F2 108.3(2) . . ?
F3 C12 F2 108.2(2) . . ?
F1 C12 S1 111.19(17) . . ?
F3 C12 S1 111.26(17) . . ?
F2 C12 S1 109.47(17) . . ?
F4 C13 F5 109.0(2) . . ?
F4 C13 F6 108.2(2) . . ?
F5 C13 F6 108.2(2) . . ?
F4 C13 S2 110.99(17) . . ?
F5 C13 S2 109.23(17) . . ?
F6 C13 S2 111.14(16) . . ?
C3 N1 C2 111.92(18) . . ?
C3 N1 C1 108.96(18) . . ?
C2 N1 C1 108.33(19) . . ?
C3 N1 Pd1 105.48(14) . . ?
C2 N1 Pd1 108.33(14) . . ?
C1 N1 Pd1 113.87(14) . . ?
C5 N2 C6 108.56(19) . . ?
C5 N2 C4 110.71(18) . . ?
C6 N2 C4 109.57(17) . . ?
C5 N2 Pd1 109.40(14) . . ?
C6 N2 Pd1 112.13(14) . . ?
C4 N2 Pd1 106.48(14) . . ?
S1 N3 S2 125.49(13) . . ?
C8 O1 Pd1 122.60(15) . . ?
C10 O2 Pd1 122.86(15) . . ?
O2 Pd1 O1 94.65(7) . . ?
O2 Pd1 N1 175.92(7) . . ?
O1 Pd1 N1 89.42(7) . . ?
O2 Pd1 N2 89.60(7) . . ?
O1 Pd1 N2 175.64(6) . . ?
N1 Pd1 N2 86.34(8) . . ?
O3 S1 O4 118.55(11) . . ?
O3 S1 N3 115.35(11) . . ?
O4 S1 N3 108.09(10) . . ?
O3 S1 C12 105.04(11) . . ?
O4 S1 C12 103.04(11) . . ?
N3 S1 C12 105.11(11) . . ?
O6 S2 O5 118.09(11) . . ?
O6 S2 N3 111.19(11) . . ?
O5 S2 N3 116.55(10) . . ?
O6 S2 C13 104.09(11) . . ?
O5 S2 C13 104.85(11) . . ?
N3 S2 C13 99.02(11) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 975545'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pdbutfsa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H29 N2 O2 Pd, C2 F6 N O4 S2'
_chemical_formula_sum            'C16 H29 F6 N3 O6 Pd S2'
_chemical_formula_weight         643.94

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4591(18)
_cell_length_b                   12.0133(16)
_cell_length_c                   16.538(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.677(2)
_cell_angle_gamma                90.00
_cell_volume                     2561.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.46
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.7448
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_process_details   
;
Crystal Faces plugin in Bruker APEX2 software
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            13062
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         26.02
_reflns_number_total             5035
_reflns_number_gt                4766
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0187P)²+1.4499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5035
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
S1 S 0.56593(3) 0.24664(3) 0.26580(3) 0.02177(9) Uani 1 1 d . . .
S2 S 0.67985(3) 0.24236(3) 0.43595(3) 0.02096(9) Uani 1 1 d . . .
N3 N 0.66866(11) 0.26642(12) 0.33958(9) 0.0233(3) Uani 1 1 d . . .
C15 C 0.57355(16) 0.09905(16) 0.24016(12) 0.0322(4) Uani 1 1 d . . .
C16 C 0.65613(13) 0.37951(15) 0.47550(11) 0.0269(4) Uani 1 1 d . . .
F6 F 0.56166(8) 0.41576(9) 0.43691(7) 0.0323(2) Uani 1 1 d . . .
F2 F 0.66114(11) 0.07609(11) 0.22185(8) 0.0497(3) Uani 1 1 d . . .
F4 F 0.66457(10) 0.37287(12) 0.55716(7) 0.0455(3) Uani 1 1 d . . .
F1 F 0.56843(10) 0.03321(9) 0.30323(8) 0.0404(3) Uani 1 1 d . . .
F3 F 0.49449(12) 0.07516(12) 0.17360(9) 0.0603(4) Uani 1 1 d . . .
F5 F 0.72391(10) 0.45395(10) 0.46440(9) 0.0503(3) Uani 1 1 d . . .
O5 O 0.78635(9) 0.22031(11) 0.47840(8) 0.0308(3) Uani 1 1 d . . .
O6 O 0.60234(10) 0.17247(10) 0.45334(8) 0.0262(3) Uani 1 1 d . . .
O4 O 0.47030(9) 0.25615(10) 0.28725(7) 0.0253(3) Uani 1 1 d . . .
O3 O 0.57518(10) 0.30342(11) 0.19227(8) 0.0325(3) Uani 1 1 d . . .
Pd1 Pd 0.818052(8) 0.672063(10) 0.131659(7) 0.01649(5) Uani 1 1 d . . .
N2 N 0.69568(10) 0.69506(11) 0.02576(9) 0.0192(3) Uani 1 1 d . . .
N1 N 0.73239(9) 0.54721(11) 0.16225(8) 0.0174(3) Uani 1 1 d . . .
C11 C 1.05728(13) 0.74877(16) 0.19317(12) 0.0306(4) Uani 1 1 d . . .
H11 H 1.1297 0.7621 0.2059 0.037 Uiso 1 1 calc R . .
C10 C 1.02524(13) 0.67654(15) 0.24685(12) 0.0283(4) Uani 1 1 d . . .
C1 C 0.77880(13) 0.43943(14) 0.14759(12) 0.0241(3) Uani 1 1 d . . .
H1A H 0.8499 0.4342 0.1848 0.036 Uiso 1 1 calc R . .
H1B H 0.7797 0.4351 0.0886 0.036 Uiso 1 1 calc R . .
H1C H 0.7374 0.3779 0.1597 0.036 Uiso 1 1 calc R . .
C7 C 0.80300(14) 0.62529(15) -0.06804(11) 0.0265(4) Uani 1 1 d . . .
H7A H 0.7693 0.5513 -0.0771 0.032 Uiso 1 1 calc R . .
H7B H 0.8637 0.6208 -0.0173 0.032 Uiso 1 1 calc R . .
C3 C 0.62433(11) 0.55900(14) 0.10480(10) 0.0195(3) Uani 1 1 d . . .
H3A H 0.5861 0.6154 0.1277 0.023 Uiso 1 1 calc R . .
H3B H 0.5872 0.4872 0.1010 0.023 Uiso 1 1 calc R . .
C4 C 0.62859(12) 0.59406(14) 0.01820(10) 0.0211(3) Uani 1 1 d . . .
H4A H 0.6572 0.5327 -0.0083 0.025 Uiso 1 1 calc R . .
H4B H 0.5578 0.6109 -0.0180 0.025 Uiso 1 1 calc R . .
C2 C 0.72950(13) 0.55228(14) 0.25133(10) 0.0229(3) Uani 1 1 d . . .
H2A H 0.6886 0.4898 0.2626 0.034 Uiso 1 1 calc R . .
H2B H 0.6977 0.6226 0.2610 0.034 Uiso 1 1 calc R . .
H2C H 0.8003 0.5478 0.2892 0.034 Uiso 1 1 calc R . .
C5 C 0.63774(14) 0.79621(15) 0.03872(12) 0.0265(4) Uani 1 1 d . . .
H5A H 0.5790 0.8090 -0.0115 0.040 Uiso 1 1 calc R . .
H5B H 0.6841 0.8608 0.0482 0.040 Uiso 1 1 calc R . .
H5C H 0.6121 0.7852 0.0879 0.040 Uiso 1 1 calc R . .
C12 C 0.99460(14) 0.80299(15) 0.12337(12) 0.0282(4) Uani 1 1 d . . .
C6 C 0.72700(13) 0.71096(15) -0.05350(11) 0.0234(3) Uani 1 1 d . . .
H6A H 0.7584 0.7857 -0.0519 0.028 Uiso 1 1 calc R . .
H6B H 0.6638 0.7092 -0.1022 0.028 Uiso 1 1 calc R . .
C8 C 0.83920(17) 0.65592(17) -0.14442(14) 0.0379(5) Uani 1 1 d . . .
H8A H 0.7791 0.6546 -0.1957 0.046 Uiso 1 1 calc R . .
H8B H 0.8673 0.7326 -0.1373 0.046 Uiso 1 1 calc R . .
C13 C 1.04146(16) 0.88570(17) 0.07663(15) 0.0415(5) Uani 1 1 d . . .
H13A H 1.0213 0.8667 0.0165 0.062 Uiso 1 1 calc R . .
H13B H 1.1172 0.8837 0.0991 0.062 Uiso 1 1 calc R . .
H13C H 1.0164 0.9606 0.0839 0.062 Uiso 1 1 calc R . .
C9 C 1.10237(14) 0.6378(2) 0.32647(13) 0.0434(5) Uani 1 1 d . . .
H9A H 1.0914 0.6782 0.3747 0.065 Uiso 1 1 calc R . .
H9B H 1.1728 0.6521 0.3231 0.065 Uiso 1 1 calc R . .
H9C H 1.0934 0.5578 0.3337 0.065 Uiso 1 1 calc R . .
O1 O 0.93296(9) 0.63938(11) 0.23599(7) 0.0247(3) Uani 1 1 d . . .
O2 O 0.89602(9) 0.79214(10) 0.09300(8) 0.0274(3) Uani 1 1 d . . .
C14 C 0.9221(2) 0.5767(2) -0.15633(18) 0.0569(7) Uani 1 1 d . . .
H14A H 0.9833 0.5806 -0.1070 0.085 Uiso 1 1 calc R . .
H14B H 0.9415 0.5978 -0.2070 0.085 Uiso 1 1 calc R . .
H14C H 0.8949 0.5005 -0.1627 0.085 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S1 O3 1.4305(13) . ?
S1 O4 1.4345(12) . ?
S1 N3 1.5776(15) . ?
S1 C15 1.833(2) . ?
S2 O5 1.4283(13) . ?
S2 O6 1.4312(12) . ?
S2 N3 1.5838(15) . ?
S2 C16 1.8342(19) . ?
C15 F3 1.324(2) . ?
C15 F1 1.326(2) . ?
C15 F2 1.328(2) . ?
C16 F6 1.322(2) . ?
C16 F4 1.325(2) . ?
C16 F5 1.327(2) . ?
Pd1 O2 1.9940(12) . ?
Pd1 O1 1.9978(12) . ?
Pd1 N1 2.0419(13) . ?
Pd1 N2 2.0497(14) . ?
N2 C5 1.492(2) . ?
N2 C4 1.496(2) . ?
N2 C6 1.500(2) . ?
N1 C2 1.486(2) . ?
N1 C1 1.487(2) . ?
N1 C3 1.4984(19) . ?
C11 C12 1.382(3) . ?
C11 C10 1.395(3) . ?
C11 H11 0.9500 . ?
C10 O1 1.283(2) . ?
C10 C9 1.498(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 C6 1.518(2) . ?
C7 C8 1.524(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 C4 1.510(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 O2 1.283(2) . ?
C12 C13 1.504(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C14 1.522(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
O3 S1 O4 118.39(8) . . ?
O3 S1 N3 108.35(8) . . ?
O4 S1 N3 116.50(8) . . ?
O3 S1 C15 103.91(9) . . ?
O4 S1 C15 104.36(8) . . ?
N3 S1 C15 103.29(9) . . ?
O5 S2 O6 118.62(8) . . ?
O5 S2 N3 108.70(8) . . ?
O6 S2 N3 116.43(7) . . ?
O5 S2 C16 104.13(8) . . ?
O6 S2 C16 104.11(8) . . ?
N3 S2 C16 102.64(8) . . ?
S1 N3 S2 124.05(9) . . ?
F3 C15 F1 108.28(16) . . ?
F3 C15 F2 108.64(16) . . ?
F1 C15 F2 107.78(17) . . ?
F3 C15 S1 108.48(14) . . ?
F1 C15 S1 112.09(12) . . ?
F2 C15 S1 111.47(13) . . ?
F6 C16 F4 107.53(14) . . ?
F6 C16 F5 108.38(15) . . ?
F4 C16 F5 108.68(15) . . ?
F6 C16 S2 111.44(12) . . ?
F4 C16 S2 109.67(13) . . ?
F5 C16 S2 111.04(12) . . ?
O2 Pd1 O1 94.06(5) . . ?
O2 Pd1 N1 175.83(5) . . ?
O1 Pd1 N1 89.65(5) . . ?
O2 Pd1 N2 89.79(5) . . ?
O1 Pd1 N2 175.98(5) . . ?
N1 Pd1 N2 86.47(5) . . ?
C5 N2 C4 110.16(13) . . ?
C5 N2 C6 108.15(13) . . ?
C4 N2 C6 110.15(13) . . ?
C5 N2 Pd1 108.17(10) . . ?
C4 N2 Pd1 106.25(9) . . ?
C6 N2 Pd1 113.92(10) . . ?
C2 N1 C1 109.20(13) . . ?
C2 N1 C3 109.15(12) . . ?
C1 N1 C3 110.82(12) . . ?
C2 N1 Pd1 113.13(9) . . ?
C1 N1 Pd1 107.80(9) . . ?
C3 N1 Pd1 106.73(9) . . ?
C12 C11 C10 126.77(16) . . ?
C12 C11 H11 116.6 . . ?
C10 C11 H11 116.6 . . ?
O1 C10 C11 126.21(18) . . ?
O1 C10 C9 114.46(18) . . ?
C11 C10 C9 119.32(17) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C7 C8 110.97(15) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C3 C4 109.50(12) . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N2 C4 C3 109.47(13) . . ?
N2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C12 C11 126.43(17) . . ?
O2 C12 C13 113.87(18) . . ?
C11 C12 C13 119.68(17) . . ?
N2 C6 C7 115.04(14) . . ?
N2 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C14 C8 C7 112.14(18) . . ?
C14 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C14 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 O1 Pd1 122.07(12) . . ?
C12 O2 Pd1 121.87(12) . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.056

_database_code_depnum_ccdc_archive 'CCDC 975546'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_PdOctTFSA

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H39 N2 O2 Pd, C2 F6 N O4 S2'
_chemical_formula_sum            'C21 H39 F6 N3 O6 Pd S2'
_chemical_formula_weight         714.07

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.940(7)
_cell_length_b                   17.007(8)
_cell_length_c                   25.222(12)
_cell_angle_alpha                99.486(6)
_cell_angle_beta                 97.232(7)
_cell_angle_gamma                102.134(7)
_cell_volume                     6094(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5622
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.90
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9209
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            29791
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.1491
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.03
_reflns_number_total             21217
_reflns_number_gt                14178
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21217
_refine_ls_number_parameters     1433
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0204(5) 0.6112(4) 0.4301(3) 0.0303(18) Uani 1 1 d U . .
H1A H 0.0475 0.5851 0.4580 0.045 Uiso 1 1 calc R . .
H1B H -0.0395 0.5758 0.4114 0.045 Uiso 1 1 calc R . .
H1C H 0.0111 0.6642 0.4475 0.045 Uiso 1 1 calc R . .
C2 C 0.1756(5) 0.6760(3) 0.4185(3) 0.0249(17) Uani 1 1 d . . .
H2A H 0.2163 0.6876 0.3917 0.037 Uiso 1 1 calc R . .
H2B H 0.2038 0.6469 0.4440 0.037 Uiso 1 1 calc R . .
H2C H 0.1673 0.7276 0.4386 0.037 Uiso 1 1 calc R . .
C3 C 0.0409(5) 0.6655(4) 0.3487(3) 0.0240(16) Uani 1 1 d . . .
H3A H 0.0498 0.7246 0.3641 0.029 Uiso 1 1 calc R . .
H3B H -0.0266 0.6407 0.3389 0.029 Uiso 1 1 calc R . .
C4 C 0.0865(5) 0.6552(3) 0.2983(3) 0.0222(16) Uani 1 1 d . . .
H4A H 0.0532 0.6756 0.2690 0.027 Uiso 1 1 calc R . .
H4B H 0.1516 0.6876 0.3069 0.027 Uiso 1 1 calc R . .
C5 C -0.0083(5) 0.5226(4) 0.2454(3) 0.0285(17) Uani 1 1 d U . .
H5A H -0.0167 0.5454 0.2124 0.043 Uiso 1 1 calc R . .
H5B H -0.0578 0.5302 0.2664 0.043 Uiso 1 1 calc R . .
H5C H -0.0108 0.4639 0.2352 0.043 Uiso 1 1 calc R . .
C6 C 0.1570(5) 0.5585(4) 0.2459(3) 0.0298(18) Uani 1 1 d . . .
H6A H 0.1538 0.5004 0.2323 0.045 Uiso 1 1 calc R . .
H6B H 0.2180 0.5845 0.2681 0.045 Uiso 1 1 calc R . .
H6C H 0.1478 0.5857 0.2150 0.045 Uiso 1 1 calc R . .
C7 C 0.1493(5) 0.3940(4) 0.4803(3) 0.0236(16) Uani 1 1 d . . .
H7A H 0.1450 0.4441 0.5044 0.035 Uiso 1 1 calc R . .
H7B H 0.2110 0.3838 0.4892 0.035 Uiso 1 1 calc R . .
H7C H 0.1020 0.3475 0.4852 0.035 Uiso 1 1 calc R . .
C8 C 0.1335(4) 0.4045(3) 0.4218(3) 0.0188(15) Uani 1 1 d . . .
C9 C 0.1345(4) 0.3403(3) 0.3785(3) 0.0200(16) Uani 1 1 d . . .
C10 C 0.1237(4) 0.3480(3) 0.3239(3) 0.0181(15) Uani 1 1 d . . .
C11 C 0.1259(4) 0.2777(3) 0.2791(3) 0.0248(17) Uani 1 1 d . . .
H11A H 0.1051 0.2900 0.2436 0.037 Uiso 1 1 calc R . .
H11B H 0.0846 0.2273 0.2839 0.037 Uiso 1 1 calc R . .
H11C H 0.1894 0.2702 0.2808 0.037 Uiso 1 1 calc R . .
C12 C 0.1473(4) 0.2597(3) 0.3931(3) 0.0213(16) Uani 1 1 d . . .
H12A H 0.1889 0.2715 0.4287 0.026 Uiso 1 1 calc R . .
H12B H 0.1782 0.2325 0.3654 0.026 Uiso 1 1 calc R . .
C13 C 0.0554(4) 0.1996(3) 0.3965(3) 0.0221(16) Uani 1 1 d . . .
H13A H 0.0263 0.2250 0.4259 0.026 Uiso 1 1 calc R . .
H13B H 0.0121 0.1901 0.3617 0.026 Uiso 1 1 calc R . .
C14 C 0.0703(4) 0.1174(3) 0.4077(3) 0.0214(16) Uani 1 1 d . . .
H14A H 0.0979 0.0913 0.3778 0.026 Uiso 1 1 calc R . .
H14B H 0.1148 0.1270 0.4420 0.026 Uiso 1 1 calc R . .
C15 C -0.0199(4) 0.0593(3) 0.4124(3) 0.0183(15) Uani 1 1 d . . .
H15A H -0.0661 0.0542 0.3795 0.022 Uiso 1 1 calc R . .
H15B H -0.0444 0.0837 0.4443 0.022 Uiso 1 1 calc R . .
C16 C -0.0094(4) -0.0264(3) 0.4186(3) 0.0226(16) Uani 1 1 d . . .
H16A H 0.0201 -0.0488 0.3883 0.027 Uiso 1 1 calc R . .
H16B H 0.0330 -0.0216 0.4531 0.027 Uiso 1 1 calc R . .
C17 C -0.1000(4) -0.0867(3) 0.4188(3) 0.0237(16) Uani 1 1 d . . .
H17A H -0.1274 -0.0665 0.4506 0.028 Uiso 1 1 calc R . .
H17B H -0.1439 -0.0891 0.3854 0.028 Uiso 1 1 calc R . .
C18 C -0.0881(5) -0.1724(4) 0.4213(3) 0.0294(18) Uani 1 1 d . . .
H18A H -0.0441 -0.1699 0.4547 0.035 Uiso 1 1 calc R . .
H18B H -0.0605 -0.1925 0.3896 0.035 Uiso 1 1 calc R . .
C19 C -0.1794(5) -0.2334(4) 0.4215(3) 0.039(2) Uani 1 1 d U . .
H19A H -0.2036 -0.2172 0.4550 0.059 Uiso 1 1 calc R . .
H19B H -0.1683 -0.2884 0.4199 0.059 Uiso 1 1 calc R . .
H19C H -0.2247 -0.2336 0.3898 0.059 Uiso 1 1 calc R . .
C20 C 0.5219(5) 0.2634(4) 0.4832(3) 0.0279(17) Uani 1 1 d . . .
H20A H 0.4967 0.3044 0.5048 0.042 Uiso 1 1 calc R . .
H20B H 0.5735 0.2912 0.4676 0.042 Uiso 1 1 calc R . .
H20C H 0.5441 0.2286 0.5067 0.042 Uiso 1 1 calc R . .
C21 C 0.3712(5) 0.1697(5) 0.4636(3) 0.042(2) Uani 1 1 d . . .
H21A H 0.3957 0.1384 0.4889 0.064 Uiso 1 1 calc R . .
H21B H 0.3237 0.1323 0.4349 0.064 Uiso 1 1 calc R . .
H21C H 0.3436 0.2106 0.4834 0.064 Uiso 1 1 calc R . .
C22 C 0.4919(5) 0.1509(4) 0.4063(3) 0.034(2) Uani 1 1 d . . .
H22A H 0.5543 0.1791 0.4010 0.041 Uiso 1 1 calc R . .
H22B H 0.4990 0.1069 0.4266 0.041 Uiso 1 1 calc R . .
C23 C 0.4318(5) 0.1149(4) 0.3524(3) 0.0283(17) Uani 1 1 d . . .
H23A H 0.4647 0.0819 0.3292 0.034 Uiso 1 1 calc R . .
H23B H 0.3743 0.0779 0.3577 0.034 Uiso 1 1 calc R . .
C24 C 0.4771(5) 0.2083(4) 0.2904(3) 0.0268(17) Uani 1 1 d . . .
H24A H 0.5384 0.2292 0.3132 0.040 Uiso 1 1 calc R . .
H24B H 0.4594 0.2522 0.2738 0.040 Uiso 1 1 calc R . .
H24C H 0.4793 0.1626 0.2617 0.040 Uiso 1 1 calc R . .
C25 C 0.3154(4) 0.1455(4) 0.2885(3) 0.0250(17) Uani 1 1 d . . .
H25A H 0.3180 0.0967 0.2625 0.038 Uiso 1 1 calc R . .
H25B H 0.3003 0.1871 0.2686 0.038 Uiso 1 1 calc R . .
H25C H 0.2675 0.1306 0.3107 0.038 Uiso 1 1 calc R . .
C26 C 0.3852(4) 0.4960(3) 0.4872(3) 0.0225(16) Uani 1 1 d . . .
H26A H 0.3947 0.4684 0.5179 0.034 Uiso 1 1 calc R . .
H26B H 0.3263 0.5129 0.4866 0.034 Uiso 1 1 calc R . .
H26C H 0.4363 0.5445 0.4914 0.034 Uiso 1 1 calc R . .
C27 C 0.3824(4) 0.4380(3) 0.4347(3) 0.0169(15) Uani 1 1 d . . .
C28 C 0.3698(4) 0.4630(3) 0.3847(3) 0.0162(15) Uani 1 1 d . . .
C29 C 0.3606(4) 0.4090(3) 0.3333(3) 0.0169(15) Uani 1 1 d . . .
C30 C 0.3431(5) 0.4383(4) 0.2812(3) 0.0283(18) Uani 1 1 d . . .
H30A H 0.3535 0.3988 0.2511 0.042 Uiso 1 1 calc R . .
H30B H 0.3854 0.4918 0.2837 0.042 Uiso 1 1 calc R . .
H30C H 0.2788 0.4437 0.2747 0.042 Uiso 1 1 calc R . .
C31 C 0.3649(4) 0.5506(3) 0.3833(3) 0.0182(15) Uani 1 1 d . . .
H31A H 0.3473 0.5748 0.4178 0.022 Uiso 1 1 calc R . .
H31B H 0.3157 0.5506 0.3531 0.022 Uiso 1 1 calc R . .
C32 C 0.4565(4) 0.6042(3) 0.3757(3) 0.0180(15) Uani 1 1 d . . .
H32A H 0.4806 0.5745 0.3457 0.022 Uiso 1 1 calc R . .
H32B H 0.5024 0.6134 0.4094 0.022 Uiso 1 1 calc R . .
C33 C 0.4475(4) 0.6876(3) 0.3630(3) 0.0191(15) Uani 1 1 d . . .
H33A H 0.4068 0.6787 0.3273 0.023 Uiso 1 1 calc R . .
H33B H 0.4175 0.7151 0.3911 0.023 Uiso 1 1 calc R . .
C34 C 0.5400(5) 0.7434(3) 0.3612(3) 0.0233(16) Uani 1 1 d . . .
H34A H 0.5694 0.7164 0.3326 0.028 Uiso 1 1 calc R . .
H34B H 0.5812 0.7514 0.3966 0.028 Uiso 1 1 calc R . .
C35 C 0.5317(4) 0.8275(3) 0.3497(3) 0.0223(16) Uani 1 1 d . . .
H35A H 0.4937 0.8195 0.3132 0.027 Uiso 1 1 calc R . .
H35B H 0.4983 0.8526 0.3768 0.027 Uiso 1 1 calc R . .
C36 C 0.6243(5) 0.8868(3) 0.3513(3) 0.0223(16) Uani 1 1 d . . .
H36A H 0.6553 0.8643 0.3218 0.027 Uiso 1 1 calc R . .
H36B H 0.6646 0.8912 0.3865 0.027 Uiso 1 1 calc R . .
C37 C 0.6142(5) 0.9721(3) 0.3446(3) 0.0246(16) Uani 1 1 d . . .
H37A H 0.5796 0.9933 0.3726 0.029 Uiso 1 1 calc R . .
H37B H 0.5777 0.9684 0.3083 0.029 Uiso 1 1 calc R . .
C38 C 0.7087(5) 1.0323(4) 0.3502(3) 0.0320(19) Uani 1 1 d . . .
H38A H 0.7474 1.0321 0.3845 0.048 Uiso 1 1 calc R . .
H38B H 0.6995 1.0877 0.3501 0.048 Uiso 1 1 calc R . .
H38C H 0.7395 1.0157 0.3196 0.048 Uiso 1 1 calc R . .
C39 C 0.5337(5) 0.3515(4) 0.1892(3) 0.0276(18) Uani 1 1 d . . .
H39A H 0.5218 0.4049 0.2034 0.041 Uiso 1 1 calc R . .
H39B H 0.5731 0.3354 0.2176 0.041 Uiso 1 1 calc R . .
H39C H 0.4746 0.3103 0.1782 0.041 Uiso 1 1 calc R . .
C40 C 0.6726(4) 0.4190(3) 0.1596(3) 0.0222(16) Uani 1 1 d . . .
H40A H 0.7047 0.4248 0.1284 0.033 Uiso 1 1 calc R . .
H40B H 0.7111 0.4004 0.1871 0.033 Uiso 1 1 calc R . .
H40C H 0.6616 0.4721 0.1754 0.033 Uiso 1 1 calc R . .
C41 C 0.5190(5) 0.3820(4) 0.0987(3) 0.0246(16) Uani 1 1 d . . .
H41A H 0.5217 0.4414 0.1088 0.030 Uiso 1 1 calc R . .
H41B H 0.4541 0.3513 0.0965 0.030 Uiso 1 1 calc R . .
C42 C 0.5502(5) 0.3636(4) 0.0442(3) 0.0267(17) Uani 1 1 d . . .
H42A H 0.5045 0.3728 0.0152 0.032 Uiso 1 1 calc R . .
H42B H 0.6108 0.4012 0.0447 0.032 Uiso 1 1 calc R . .
C43 C 0.4669(5) 0.2195(4) 0.0087(3) 0.0310(18) Uani 1 1 d . . .
H43A H 0.4219 0.2287 0.0328 0.047 Uiso 1 1 calc R . .
H43B H 0.4732 0.1627 0.0054 0.047 Uiso 1 1 calc R . .
H43C H 0.4453 0.2295 -0.0273 0.047 Uiso 1 1 calc R . .
C44 C 0.6231(5) 0.2687(5) -0.0074(3) 0.0365(19) Uani 1 1 d . . .
H44A H 0.6272 0.2114 -0.0162 0.055 Uiso 1 1 calc R . .
H44B H 0.6848 0.3035 0.0086 0.055 Uiso 1 1 calc R . .
H44C H 0.5999 0.2858 -0.0407 0.055 Uiso 1 1 calc R . .
C45 C 0.6832(5) 0.1541(4) 0.2457(3) 0.0225(16) Uani 1 1 d . . .
H45A H 0.7444 0.1419 0.2523 0.034 Uiso 1 1 calc R . .
H45B H 0.6369 0.1121 0.2562 0.034 Uiso 1 1 calc R . .
H45C H 0.6849 0.2080 0.2673 0.034 Uiso 1 1 calc R . .
C46 C 0.6576(4) 0.1546(3) 0.1863(3) 0.0172(14) Uani 1 1 d . . .
C47 C 0.6526(4) 0.0841(3) 0.1469(3) 0.0183(15) Uani 1 1 d . . .
C48 C 0.6319(4) 0.0821(3) 0.0901(3) 0.0170(14) Uani 1 1 d U . .
C49 C 0.6261(5) 0.0045(3) 0.0490(3) 0.0236(16) Uani 1 1 d U . .
H49A H 0.5918 0.0074 0.0139 0.035 Uiso 1 1 calc R . .
H49B H 0.5939 -0.0431 0.0620 0.035 Uiso 1 1 calc R . .
H49C H 0.6889 -0.0008 0.0445 0.035 Uiso 1 1 calc R . .
C50 C 0.6668(4) 0.0066(3) 0.1653(3) 0.0210(15) Uani 1 1 d . . .
H50A H 0.7080 0.0218 0.2012 0.025 Uiso 1 1 calc R . .
H50B H 0.6986 -0.0226 0.1391 0.025 Uiso 1 1 calc R . .
C51 C 0.5760(5) -0.0519(3) 0.1702(3) 0.0243(17) Uani 1 1 d . . .
H51A H 0.5480 -0.0249 0.1995 0.029 Uiso 1 1 calc R . .
H51B H 0.5320 -0.0618 0.1356 0.029 Uiso 1 1 calc R . .
C52 C 0.5881(5) -0.1342(4) 0.1823(3) 0.0252(17) Uani 1 1 d . . .
H52A H 0.6254 -0.1253 0.2191 0.030 Uiso 1 1 calc R . .
H52B H 0.6229 -0.1585 0.1556 0.030 Uiso 1 1 calc R . .
C53 C 0.4954(5) -0.1946(4) 0.1799(3) 0.0299(18) Uani 1 1 d . . .
H53A H 0.4558 -0.1993 0.1445 0.036 Uiso 1 1 calc R . .
H53B H 0.4634 -0.1727 0.2091 0.036 Uiso 1 1 calc R . .
C54 C 0.5066(5) -0.2799(4) 0.1867(4) 0.036(2) Uani 1 1 d . . .
H54A H 0.5358 -0.2769 0.2247 0.043 Uiso 1 1 calc R . .
H54B H 0.5488 -0.2973 0.1623 0.043 Uiso 1 1 calc R . .
C55 C 0.4135(5) -0.3448(4) 0.1737(4) 0.039(2) Uani 1 1 d . . .
H55A H 0.3741 -0.3312 0.2010 0.046 Uiso 1 1 calc R . .
H55B H 0.3807 -0.3433 0.1374 0.046 Uiso 1 1 calc R . .
C56 C 0.4269(6) -0.4297(4) 0.1741(4) 0.050(3) Uani 1 1 d . . .
H56A H 0.4517 -0.4336 0.2116 0.061 Uiso 1 1 calc R . .
H56B H 0.4729 -0.4408 0.1505 0.061 Uiso 1 1 calc R . .
C57 C 0.3350(6) -0.4944(4) 0.1536(3) 0.043(2) Uani 1 1 d . . .
H57A H 0.2907 -0.4855 0.1781 0.065 Uiso 1 1 calc R . .
H57B H 0.3462 -0.5493 0.1527 0.065 Uiso 1 1 calc R . .
H57C H 0.3096 -0.4896 0.1168 0.065 Uiso 1 1 calc R . .
C58 C 1.0644(5) 0.0283(4) 0.2286(3) 0.0328(19) Uani 1 1 d . . .
H58A H 1.0699 0.0870 0.2414 0.049 Uiso 1 1 calc R . .
H58B H 1.0984 0.0206 0.1981 0.049 Uiso 1 1 calc R . .
H58C H 1.0904 0.0051 0.2584 0.049 Uiso 1 1 calc R . .
C59 C 0.9139(5) -0.0028(4) 0.2578(3) 0.0321(18) Uani 1 1 d . . .
H59A H 0.9428 -0.0242 0.2877 0.048 Uiso 1 1 calc R . .
H59B H 0.8486 -0.0325 0.2469 0.048 Uiso 1 1 calc R . .
H59C H 0.9176 0.0557 0.2700 0.048 Uiso 1 1 calc R . .
C60 C 0.9524(5) -0.1051(3) 0.1903(3) 0.0207(16) Uani 1 1 d . . .
H60A H 0.8880 -0.1348 0.1907 0.025 Uiso 1 1 calc R . .
H60B H 0.9952 -0.1261 0.2146 0.025 Uiso 1 1 calc R . .
C61 C 0.9739(4) -0.1187(3) 0.1329(3) 0.0212(16) Uani 1 1 d . . .
H61A H 1.0408 -0.0959 0.1336 0.025 Uiso 1 1 calc R . .
H61B H 0.9597 -0.1782 0.1176 0.025 Uiso 1 1 calc R . .
C62 C 0.9630(5) -0.0646(4) 0.0488(3) 0.0239(16) Uani 1 1 d . . .
H62A H 0.9693 -0.1172 0.0290 0.036 Uiso 1 1 calc R . .
H62B H 1.0246 -0.0274 0.0609 0.036 Uiso 1 1 calc R . .
H62C H 0.9247 -0.0403 0.0247 0.036 Uiso 1 1 calc R . .
C63 C 0.8225(4) -0.1293(3) 0.0778(3) 0.0228(16) Uani 1 1 d U . .
H63A H 0.8254 -0.1819 0.0561 0.034 Uiso 1 1 calc R . .
H63B H 0.7870 -0.1010 0.0552 0.034 Uiso 1 1 calc R . .
H63C H 0.7919 -0.1392 0.1090 0.034 Uiso 1 1 calc R . .
C64 C 0.8952(5) 0.2678(3) 0.2243(3) 0.0234(16) Uani 1 1 d . . .
H64A H 0.9133 0.2516 0.2588 0.035 Uiso 1 1 calc R . .
H64B H 0.8340 0.2804 0.2235 0.035 Uiso 1 1 calc R . .
H64C H 0.9410 0.3164 0.2208 0.035 Uiso 1 1 calc R . .
C65 C 0.8909(4) 0.1984(3) 0.1776(3) 0.0166(15) Uani 1 1 d . . .
C66 C 0.8687(4) 0.2074(3) 0.1235(3) 0.0150(14) Uani 1 1 d . . .
C67 C 0.8593(4) 0.1430(3) 0.0781(3) 0.0161(14) Uani 1 1 d . . .
C68 C 0.8335(5) 0.1547(4) 0.0205(3) 0.0230(16) Uani 1 1 d . . .
H68A H 0.8385 0.1066 -0.0053 0.035 Uiso 1 1 calc R . .
H68B H 0.8758 0.2037 0.0146 0.035 Uiso 1 1 calc R . .
H68C H 0.7696 0.1613 0.0149 0.035 Uiso 1 1 calc R . .
C69 C 0.8580(4) 0.2899(3) 0.1124(3) 0.0176(15) Uani 1 1 d . . .
H69A H 0.8350 0.3187 0.1433 0.021 Uiso 1 1 calc R . .
H69B H 0.8108 0.2812 0.0794 0.021 Uiso 1 1 calc R . .
C70 C 0.9481(4) 0.3438(3) 0.1041(3) 0.0203(15) Uani 1 1 d . . .
H70A H 0.9943 0.3540 0.1378 0.024 Uiso 1 1 calc R . .
H70B H 0.9724 0.3136 0.0743 0.024 Uiso 1 1 calc R . .
C71 C 0.9394(5) 0.4260(4) 0.0905(3) 0.0271(17) Uani 1 1 d . . .
H71A H 0.9094 0.4542 0.1182 0.033 Uiso 1 1 calc R . .
H71B H 0.8989 0.4164 0.0547 0.033 Uiso 1 1 calc R . .
C72 C 1.0334(5) 0.4813(3) 0.0886(3) 0.0262(17) Uani 1 1 d . . .
H72A H 1.0774 0.4819 0.1215 0.031 Uiso 1 1 calc R . .
H72B H 1.0578 0.4576 0.0565 0.031 Uiso 1 1 calc R . .
C73 C 1.0298(5) 0.5697(4) 0.0854(3) 0.035(2) Uani 1 1 d . . .
H73A H 0.9987 0.5913 0.1151 0.042 Uiso 1 1 calc R . .
H73B H 0.9916 0.5696 0.0504 0.042 Uiso 1 1 calc R . .
C74 C 1.1253(5) 0.6272(4) 0.0899(3) 0.0318(18) Uani 1 1 d . . .
H74A H 1.1512 0.6125 0.0564 0.038 Uiso 1 1 calc R . .
H74B H 1.1675 0.6194 0.1211 0.038 Uiso 1 1 calc R . .
C75 C 1.1215(5) 0.7179(4) 0.0978(4) 0.043(2) Uani 1 1 d . . .
H75A H 1.0831 0.7268 0.0654 0.052 Uiso 1 1 calc R . .
H75B H 1.0915 0.7318 0.1298 0.052 Uiso 1 1 calc R . .
C76 C 1.2167(5) 0.7739(4) 0.1062(3) 0.037(2) Uani 1 1 d . . .
H76A H 1.2556 0.7640 0.1375 0.056 Uiso 1 1 calc R . .
H76B H 1.2118 0.8312 0.1130 0.056 Uiso 1 1 calc R . .
H76C H 1.2449 0.7631 0.0735 0.056 Uiso 1 1 calc R . .
C77 C 0.2635(5) 0.9413(4) 0.4765(3) 0.0262(17) Uani 1 1 d . . .
C78 C 0.2562(5) 0.8764(4) 0.2732(3) 0.0286(17) Uani 1 1 d . . .
C79 C 0.1556(5) 0.2352(4) 0.1129(3) 0.0263(17) Uani 1 1 d U . .
C80 C 0.3625(5) 0.0335(4) 0.1214(3) 0.0290(17) Uani 1 1 d U . .
C81 C 0.8484(5) 0.3046(4) 0.4059(3) 0.0260(17) Uani 1 1 d U . .
C82 C 0.6584(5) 0.4954(4) 0.3392(3) 0.0248(16) Uani 1 1 d U . .
C83 C 0.7854(6) 0.6901(4) 0.2356(3) 0.036(2) Uani 1 1 d . . .
C84 C 0.7411(6) 0.5970(5) 0.0304(4) 0.042(2) Uani 1 1 d U . .
F1 F 0.2233(3) 1.0004(2) 0.46384(17) 0.0329(10) Uani 1 1 d . . .
F2 F 0.3296(3) 0.9755(2) 0.52006(17) 0.0445(12) Uani 1 1 d . . .
F3 F 0.2002(3) 0.8853(2) 0.49099(17) 0.0393(12) Uani 1 1 d . . .
F4 F 0.2233(3) 0.9047(3) 0.22972(18) 0.0440(12) Uani 1 1 d . . .
F5 F 0.3464(3) 0.9114(2) 0.28644(17) 0.0370(11) Uani 1 1 d . . .
F6 F 0.2466(3) 0.7960(2) 0.25716(18) 0.0441(13) Uani 1 1 d . . .
F7 F 0.0937(3) 0.2164(3) 0.14521(19) 0.0446(12) Uani 1 1 d . . .
F8 F 0.1204(3) 0.1929(3) 0.06355(19) 0.0587(14) Uani 1 1 d . . .
F9 F 0.1649(3) 0.3137(3) 0.1106(2) 0.0576(14) Uani 1 1 d . . .
F10 F 0.3737(3) 0.0192(3) 0.17091(18) 0.0467(12) Uani 1 1 d . . .
F11 F 0.3745(3) -0.0312(3) 0.08791(18) 0.0460(12) Uani 1 1 d . . .
F12 F 0.4262(3) 0.0971(3) 0.1176(2) 0.0630(15) Uani 1 1 d U . .
F13 F 0.8332(3) 0.2360(2) 0.4251(2) 0.0558(14) Uani 1 1 d . . .
F14 F 0.9260(3) 0.3527(3) 0.43504(18) 0.0449(12) Uani 1 1 d . . .
F15 F 0.8605(3) 0.2863(3) 0.35511(18) 0.0531(13) Uani 1 1 d . . .
F16 F 0.5887(3) 0.4421(2) 0.3494(2) 0.0513(14) Uani 1 1 d . . .
F17 F 0.6772(3) 0.5610(2) 0.37897(19) 0.0454(12) Uani 1 1 d . . .
F18 F 0.6305(3) 0.5181(3) 0.29266(19) 0.0496(12) Uani 1 1 d . . .
F19 F 0.8329(4) 0.6761(3) 0.2808(2) 0.0571(14) Uani 1 1 d . . .
F20 F 0.6993(3) 0.6495(3) 0.2308(2) 0.0516(13) Uani 1 1 d . . .
F21 F 0.7883(4) 0.7695(2) 0.2439(2) 0.0601(16) Uani 1 1 d . . .
F22 F 0.8009(4) 0.6496(3) 0.0130(2) 0.0715(18) Uani 1 1 d . . .
F23 F 0.7853(4) 0.5389(3) 0.0422(2) 0.0665(16) Uani 1 1 d . . .
F24 F 0.6714(4) 0.5588(3) -0.0093(2) 0.0769(18) Uani 1 1 d . . .
N1 N 0.0842(4) 0.6243(3) 0.3900(2) 0.0204(13) Uani 1 1 d . . .
N2 N 0.0840(4) 0.5657(3) 0.2793(2) 0.0179(12) Uani 1 1 d . . .
N3 N 0.4479(4) 0.2119(3) 0.4386(2) 0.0176(12) Uani 1 1 d U . .
N4 N 0.4073(4) 0.1791(3) 0.3247(2) 0.0162(12) Uani 1 1 d . . .
N5 N 0.5816(4) 0.3573(3) 0.1411(2) 0.0198(13) Uani 1 1 d . . .
N6 N 0.5589(4) 0.2768(3) 0.0322(2) 0.0201(13) Uani 1 1 d . . .
N7 N 0.9638(3) -0.0144(3) 0.2101(2) 0.0164(12) Uani 1 1 d . . .
N8 N 0.9176(3) -0.0780(3) 0.0974(2) 0.0160(12) Uani 1 1 d . . .
N9 N 0.2310(4) 0.8558(3) 0.3738(2) 0.0210(13) Uani 1 1 d . . .
N10 N 0.2407(4) 0.1244(3) 0.1453(2) 0.0257(14) Uani 1 1 d . . .
N11 N 0.7851(4) 0.4372(3) 0.3921(2) 0.0258(14) Uani 1 1 d . . .
N12 N 0.7875(4) 0.6927(3) 0.1302(3) 0.0327(15) Uani 1 1 d . . .
O1 O 0.1215(3) 0.4769(2) 0.41718(17) 0.0191(10) Uani 1 1 d . . .
O2 O 0.1131(3) 0.4128(2) 0.30420(17) 0.0185(10) Uani 1 1 d . . .
O3 O 0.3955(3) 0.3677(2) 0.44285(18) 0.0197(10) Uani 1 1 d . . .
O4 O 0.3633(3) 0.3343(2) 0.32614(18) 0.0187(10) Uani 1 1 d . . .
O5 O 0.6431(3) 0.2236(2) 0.17804(17) 0.0180(10) Uani 1 1 d . . .
O6 O 0.6162(3) 0.1411(2) 0.06707(18) 0.0208(11) Uani 1 1 d . . .
O7 O 0.9088(3) 0.1338(2) 0.19442(17) 0.0191(10) Uani 1 1 d . . .
O8 O 0.8692(3) 0.0701(2) 0.07935(17) 0.0204(10) Uani 1 1 d . . .
O9 O 0.3810(3) 0.9665(2) 0.41065(19) 0.0251(11) Uani 1 1 d . . .
O10 O 0.3514(3) 0.8347(3) 0.44112(19) 0.0275(12) Uani 1 1 d . . .
O11 O 0.2123(3) 0.9872(2) 0.34136(18) 0.0219(11) Uani 1 1 d . . .
O12 O 0.0975(3) 0.8559(3) 0.30640(19) 0.0288(12) Uani 1 1 d . . .
O13 O 0.2930(3) 0.2671(3) 0.1910(2) 0.0379(14) Uani 1 1 d . . .
O14 O 0.3232(4) 0.2345(3) 0.0982(2) 0.0443(15) Uani 1 1 d . . .
O15 O 0.1859(3) -0.0218(3) 0.1114(2) 0.0435(15) Uani 1 1 d . . .
O16 O 0.2419(3) 0.0605(3) 0.0464(2) 0.0361(13) Uani 1 1 d . . .
O17 O 0.7478(4) 0.3703(3) 0.4679(2) 0.0400(14) Uani 1 1 d . . .
O18 O 0.6744(3) 0.2949(3) 0.3757(2) 0.0394(14) Uani 1 1 d . . .
O19 O 0.8299(4) 0.5209(3) 0.3267(3) 0.0546(18) Uani 1 1 d . . .
O20 O 0.7303(4) 0.3834(3) 0.2903(2) 0.0431(14) Uani 1 1 d . . .
O21 O 0.9340(3) 0.7063(3) 0.1906(2) 0.0368(13) Uani 1 1 d . . .
O22 O 0.8251(3) 0.5720(3) 0.1709(2) 0.0341(13) Uani 1 1 d . . .
O23 O 0.6533(4) 0.7007(3) 0.0697(2) 0.0450(15) Uani 1 1 d . . .
O24 O 0.6419(4) 0.5741(3) 0.1054(2) 0.0445(15) Uani 1 1 d . . .
Pd1 Pd 0.10135(3) 0.51625(2) 0.34839(2) 0.01397(13) Uani 1 1 d . . .
Pd2 Pd 0.40139(3) 0.27629(2) 0.38383(2) 0.01348(13) Uani 1 1 d . . .
Pd3 Pd 0.60313(3) 0.24764(3) 0.10564(2) 0.01439(13) Uani 1 1 d . . .
Pd4 Pd 0.91243(3) 0.03071(2) 0.14521(2) 0.01364(13) Uani 1 1 d . . .
S1 S 0.31652(11) 0.89727(9) 0.42102(7) 0.0196(4) Uani 1 1 d . . .
S2 S 0.19190(11) 0.89945(9) 0.32874(7) 0.0199(4) Uani 1 1 d . . .
S3 S 0.26708(12) 0.21667(9) 0.13826(8) 0.0256(4) Uani 1 1 d . . .
S4 S 0.24541(11) 0.04930(9) 0.10152(7) 0.0224(4) Uani 1 1 d . . .
S5 S 0.75050(11) 0.35300(10) 0.41084(7) 0.0217(4) Uani 1 1 d . . .
S6 S 0.76054(12) 0.45284(10) 0.33341(8) 0.0247(4) Uani 1 1 d . . .
S7 S 0.83872(12) 0.65770(9) 0.17643(8) 0.0267(4) Uani 1 1 d . . .
S8 S 0.69617(13) 0.64161(10) 0.08912(8) 0.0301(5) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.487(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.482(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.502(9) . ?
C3 C4 1.517(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.509(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.497(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.473(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.511(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O1 1.303(7) . ?
C8 C9 1.413(8) . ?
C9 C10 1.397(9) . ?
C9 C12 1.519(9) . ?
C10 O2 1.312(8) . ?
C10 C11 1.514(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.550(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.515(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.532(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N3 1.486(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N3 1.487(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.489(10) . ?
C22 N3 1.521(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N4 1.473(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N4 1.495(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N4 1.492(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.507(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O3 1.296(7) . ?
C27 C28 1.399(9) . ?
C28 C29 1.433(8) . ?
C28 C31 1.513(8) . ?
C29 O4 1.262(7) . ?
C29 C30 1.491(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.529(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.534(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.513(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.532(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.523(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.525(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.535(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N5 1.490(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N5 1.499(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N5 1.501(9) . ?
C41 C42 1.513(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N6 1.495(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N6 1.493(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N6 1.478(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.499(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O5 1.283(7) . ?
C46 C47 1.407(8) . ?
C47 C48 1.420(9) . ?
C47 C50 1.516(9) . ?
C48 O6 1.287(8) . ?
C48 C49 1.518(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.536(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.524(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.528(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.529(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.544(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.501(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.537(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N7 1.501(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N7 1.501(8) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N7 1.507(7) . ?
C60 C61 1.515(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 N8 1.497(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N8 1.501(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 N8 1.479(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.507(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 O7 1.307(7) . ?
C65 C66 1.406(9) . ?
C66 C67 1.418(8) . ?
C66 C69 1.512(8) . ?
C67 O8 1.285(7) . ?
C67 C68 1.510(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.521(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.520(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.529(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.529(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.530(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.537(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.505(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 F3 1.326(7) . ?
C77 F1 1.336(8) . ?
C77 F2 1.340(8) . ?
C77 S1 1.825(7) . ?
C78 F5 1.329(8) . ?
C78 F6 1.331(7) . ?
C78 F4 1.348(9) . ?
C78 S2 1.831(7) . ?
C79 F8 1.313(8) . ?
C79 F9 1.325(8) . ?
C79 F7 1.331(7) . ?
C79 S3 1.817(8) . ?
C80 F10 1.308(9) . ?
C80 F12 1.307(7) . ?
C80 F11 1.330(7) . ?
C80 S4 1.845(8) . ?
C81 F15 1.311(8) . ?
C81 F14 1.320(7) . ?
C81 F13 1.322(8) . ?
C81 S5 1.831(7) . ?
C82 F16 1.311(7) . ?
C82 F17 1.327(7) . ?
C82 F18 1.340(8) . ?
C82 S6 1.833(7) . ?
C83 F20 1.307(8) . ?
C83 F21 1.323(8) . ?
C83 F19 1.349(9) . ?
C83 S7 1.837(8) . ?
C84 F22 1.297(8) . ?
C84 F24 1.321(9) . ?
C84 F23 1.352(10) . ?
C84 S8 1.821(8) . ?
N1 Pd1 2.042(5) . ?
N2 Pd1 2.066(5) . ?
N3 Pd2 2.042(5) . ?
N4 Pd2 2.062(5) . ?
N5 Pd3 2.040(5) . ?
N6 Pd3 2.061(6) . ?
N7 Pd4 2.050(5) . ?
N8 Pd4 2.056(5) . ?
N9 S2 1.575(6) . ?
N9 S1 1.583(5) . ?
N10 S4 1.564(5) . ?
N10 S3 1.581(5) . ?
N11 S6 1.559(6) . ?
N11 S5 1.586(5) . ?
N12 S7 1.580(6) . ?
N12 S8 1.593(6) . ?
O1 Pd1 1.971(4) . ?
O2 Pd1 1.975(4) . ?
O3 Pd2 1.992(4) . ?
O4 Pd2 1.979(4) . ?
O5 Pd3 1.983(5) . ?
O6 Pd3 1.970(4) . ?
O7 Pd4 1.989(4) . ?
O8 Pd4 1.975(4) . ?
O9 S1 1.439(4) . ?
O10 S1 1.416(5) . ?
O11 S2 1.432(4) . ?
O12 S2 1.442(5) . ?
O13 S3 1.418(5) . ?
O14 S3 1.422(5) . ?
O15 S4 1.420(5) . ?
O16 S4 1.429(5) . ?
O17 S5 1.429(5) . ?
O18 S5 1.429(5) . ?
O19 S6 1.430(5) . ?
O20 S6 1.418(5) . ?
O21 S7 1.456(5) . ?
O22 S7 1.410(4) . ?
O23 S8 1.419(6) . ?
O24 S8 1.412(5) . ?

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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 108.9(5) . . ?
N1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 C3 109.6(5) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 126.3(6) . . ?
O1 C8 C7 112.9(5) . . ?
C9 C8 C7 120.8(6) . . ?
C10 C9 C8 123.0(6) . . ?
C10 C9 C12 119.5(6) . . ?
C8 C9 C12 117.5(6) . . ?
O2 C10 C9 127.7(5) . . ?
O2 C10 C11 111.3(6) . . ?
C9 C10 C11 121.0(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 C13 114.0(5) . . ?
C9 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C9 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 112.5(5) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 112.3(5) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 113.9(5) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 114.3(5) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 113.0(5) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 113.2(6) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N3 109.3(6) . . ?
C23 C22 H22A 109.8 . . ?
N3 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
N3 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
N4 C23 C22 111.5(5) . . ?
N4 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
N4 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 127.2(6) . . ?
O3 C27 C26 112.1(6) . . ?
C28 C27 C26 120.6(5) . . ?
C27 C28 C29 123.1(5) . . ?
C27 C28 C31 119.9(5) . . ?
C29 C28 C31 117.0(6) . . ?
O4 C29 C28 126.3(6) . . ?
O4 C29 C30 113.2(5) . . ?
C28 C29 C30 120.5(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 C32 113.1(5) . . ?
C28 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C28 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 113.5(5) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 113.0(5) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 113.2(5) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 114.2(6) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 C37 112.9(6) . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 C38 112.0(6) . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 C42 109.1(6) . . ?
N5 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
N5 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
N6 C42 C41 110.3(5) . . ?
N6 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
N6 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C44 H44A 109.5 . . ?
N6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C46 C47 127.4(6) . . ?
O5 C46 C45 112.6(5) . . ?
C47 C46 C45 120.0(6) . . ?
C46 C47 C48 122.3(6) . . ?
C46 C47 C50 119.2(6) . . ?
C48 C47 C50 118.4(5) . . ?
O6 C48 C47 127.1(5) . . ?
O6 C48 C49 112.2(6) . . ?
C47 C48 C49 120.6(6) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 C51 113.5(5) . . ?
C47 C50 H50A 108.9 . . ?
C51 C50 H50A 108.9 . . ?
C47 C50 H50B 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C50 114.0(5) . . ?
C52 C51 H51A 108.8 . . ?
C50 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 C53 112.5(6) . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 C54 112.8(6) . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 112.9(6) . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 112.1(7) . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 C57 111.1(7) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N7 C58 H58A 109.5 . . ?
N7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N7 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C59 H59A 109.5 . . ?
N7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C60 C61 108.4(5) . . ?
N7 C60 H60A 110.0 . . ?
C61 C60 H60A 110.0 . . ?
N7 C60 H60B 110.0 . . ?
C61 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
N8 C61 C60 110.5(5) . . ?
N8 C61 H61A 109.6 . . ?
C60 C61 H61A 109.6 . . ?
N8 C61 H61B 109.6 . . ?
C60 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
N8 C62 H62A 109.5 . . ?
N8 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N8 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N8 C63 H63A 109.5 . . ?
N8 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N8 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O7 C65 C66 127.3(5) . . ?
O7 C65 C64 112.3(6) . . ?
C66 C65 C64 120.4(6) . . ?
C65 C66 C67 123.0(6) . . ?
C65 C66 C69 119.1(5) . . ?
C67 C66 C69 117.9(6) . . ?
O8 C67 C66 126.8(6) . . ?
O8 C67 C68 112.0(5) . . ?
C66 C67 C68 121.2(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 C70 112.9(5) . . ?
C66 C69 H69A 109.0 . . ?
C70 C69 H69A 109.0 . . ?
C66 C69 H69B 109.0 . . ?
C70 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C71 C70 C69 114.6(5) . . ?
C71 C70 H70A 108.6 . . ?
C69 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
C69 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C70 C71 C72 112.4(6) . . ?
C70 C71 H71A 109.1 . . ?
C72 C71 H71A 109.1 . . ?
C70 C71 H71B 109.1 . . ?
C72 C71 H71B 109.1 . . ?
H71A C71 H71B 107.9 . . ?
C73 C72 C71 113.9(6) . . ?
C73 C72 H72A 108.8 . . ?
C71 C72 H72A 108.8 . . ?
C73 C72 H72B 108.8 . . ?
C71 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C72 C73 C74 113.8(6) . . ?
C72 C73 H73A 108.8 . . ?
C74 C73 H73A 108.8 . . ?
C72 C73 H73B 108.8 . . ?
C74 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 C75 112.7(6) . . ?
C73 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
C76 C75 C74 111.9(6) . . ?
C76 C75 H75A 109.2 . . ?
C74 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
C74 C75 H75B 109.2 . . ?
H75A C75 H75B 107.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
F3 C77 F1 108.0(6) . . ?
F3 C77 F2 108.1(6) . . ?
F1 C77 F2 107.1(5) . . ?
F3 C77 S1 112.2(4) . . ?
F1 C77 S1 112.3(5) . . ?
F2 C77 S1 109.1(5) . . ?
F5 C78 F6 108.0(6) . . ?
F5 C78 F4 107.1(5) . . ?
F6 C78 F4 107.2(6) . . ?
F5 C78 S2 112.8(5) . . ?
F6 C78 S2 112.0(5) . . ?
F4 C78 S2 109.5(5) . . ?
F8 C79 F9 107.0(7) . . ?
F8 C79 F7 107.8(6) . . ?
F9 C79 F7 107.7(6) . . ?
F8 C79 S3 112.5(5) . . ?
F9 C79 S3 110.1(5) . . ?
F7 C79 S3 111.6(5) . . ?
F10 C80 F12 110.0(6) . . ?
F10 C80 F11 107.6(6) . . ?
F12 C80 F11 107.5(6) . . ?
F10 C80 S4 111.2(5) . . ?
F12 C80 S4 110.6(5) . . ?
F11 C80 S4 109.8(5) . . ?
F15 C81 F14 108.9(6) . . ?
F15 C81 F13 108.2(6) . . ?
F14 C81 F13 107.1(6) . . ?
F15 C81 S5 111.1(5) . . ?
F14 C81 S5 111.3(4) . . ?
F13 C81 S5 110.1(5) . . ?
F16 C82 F17 107.4(6) . . ?
F16 C82 F18 108.1(6) . . ?
F17 C82 F18 107.7(6) . . ?
F16 C82 S6 112.0(5) . . ?
F17 C82 S6 111.3(5) . . ?
F18 C82 S6 110.2(5) . . ?
F20 C83 F21 108.7(7) . . ?
F20 C83 F19 107.4(6) . . ?
F21 C83 F19 107.0(7) . . ?
F20 C83 S7 112.3(5) . . ?
F21 C83 S7 111.8(5) . . ?
F19 C83 S7 109.4(6) . . ?
F22 C84 F24 110.5(8) . . ?
F22 C84 F23 105.8(7) . . ?
F24 C84 F23 105.6(6) . . ?
F22 C84 S8 113.8(5) . . ?
F24 C84 S8 109.7(6) . . ?
F23 C84 S8 111.2(6) . . ?
C2 N1 C1 109.5(5) . . ?
C2 N1 C3 110.8(5) . . ?
C1 N1 C3 107.8(5) . . ?
C2 N1 Pd1 109.5(4) . . ?
C1 N1 Pd1 112.2(4) . . ?
C3 N1 Pd1 107.0(4) . . ?
C6 N2 C5 108.7(5) . . ?
C6 N2 C4 109.4(5) . . ?
C5 N2 C4 110.0(5) . . ?
C6 N2 Pd1 112.7(4) . . ?
C5 N2 Pd1 109.1(4) . . ?
C4 N2 Pd1 106.9(4) . . ?
C21 N3 C20 108.2(5) . . ?
C21 N3 C22 111.6(5) . . ?
C20 N3 C22 106.7(5) . . ?
C21 N3 Pd2 111.7(4) . . ?
C20 N3 Pd2 113.3(4) . . ?
C22 N3 Pd2 105.2(4) . . ?
C23 N4 C25 109.2(5) . . ?
C23 N4 C24 112.1(5) . . ?
C25 N4 C24 108.2(5) . . ?
C23 N4 Pd2 107.7(4) . . ?
C25 N4 Pd2 110.6(4) . . ?
C24 N4 Pd2 109.1(3) . . ?
C39 N5 C40 108.1(5) . . ?
C39 N5 C41 107.7(5) . . ?
C40 N5 C41 112.3(5) . . ?
C39 N5 Pd3 112.7(4) . . ?
C40 N5 Pd3 109.9(4) . . ?
C41 N5 Pd3 106.2(4) . . ?
C44 N6 C43 108.8(5) . . ?
C44 N6 C42 109.5(5) . . ?
C43 N6 C42 111.1(5) . . ?
C44 N6 Pd3 113.3(5) . . ?
C43 N6 Pd3 107.2(4) . . ?
C42 N6 Pd3 106.9(4) . . ?
C58 N7 C59 108.3(5) . . ?
C58 N7 C60 111.1(5) . . ?
C59 N7 C60 108.3(5) . . ?
C58 N7 Pd4 108.9(4) . . ?
C59 N7 Pd4 113.5(4) . . ?
C60 N7 Pd4 106.8(4) . . ?
C63 N8 C61 111.2(4) . . ?
C63 N8 C62 108.3(5) . . ?
C61 N8 C62 109.4(5) . . ?
C63 N8 Pd4 109.7(4) . . ?
C61 N8 Pd4 106.2(4) . . ?
C62 N8 Pd4 112.0(3) . . ?
S2 N9 S1 125.1(3) . . ?
S4 N10 S3 124.3(4) . . ?
S6 N11 S5 125.0(3) . . ?
S7 N12 S8 123.8(3) . . ?
C8 O1 Pd1 125.8(4) . . ?
C10 O2 Pd1 124.4(4) . . ?
C27 O3 Pd2 124.1(4) . . ?
C29 O4 Pd2 125.6(4) . . ?
C46 O5 Pd3 125.0(4) . . ?
C48 O6 Pd3 125.0(4) . . ?
C65 O7 Pd4 124.3(4) . . ?
C67 O8 Pd4 125.6(4) . . ?
O1 Pd1 O2 92.71(17) . . ?
O1 Pd1 N1 90.5(2) . . ?
O2 Pd1 N1 176.4(2) . . ?
O1 Pd1 N2 175.99(16) . . ?
O2 Pd1 N2 90.84(19) . . ?
N1 Pd1 N2 86.0(2) . . ?
O4 Pd2 O3 92.26(18) . . ?
O4 Pd2 N3 174.7(2) . . ?
O3 Pd2 N3 92.19(19) . . ?
O4 Pd2 N4 89.60(19) . . ?
O3 Pd2 N4 178.04(19) . . ?
N3 Pd2 N4 86.0(2) . . ?
O6 Pd3 O5 92.47(18) . . ?
O6 Pd3 N5 175.8(2) . . ?
O5 Pd3 N5 91.1(2) . . ?
O6 Pd3 N6 90.1(2) . . ?
O5 Pd3 N6 177.31(18) . . ?
N5 Pd3 N6 86.3(2) . . ?
O8 Pd4 O7 92.56(18) . . ?
O8 Pd4 N7 175.51(19) . . ?
O7 Pd4 N7 91.01(19) . . ?
O8 Pd4 N8 90.03(19) . . ?
O7 Pd4 N8 177.4(2) . . ?
N7 Pd4 N8 86.4(2) . . ?
O10 S1 O9 119.0(3) . . ?
O10 S1 N9 108.6(3) . . ?
O9 S1 N9 115.7(3) . . ?
O10 S1 C77 103.8(3) . . ?
O9 S1 C77 104.0(3) . . ?
N9 S1 C77 103.7(3) . . ?
O11 S2 O12 118.0(3) . . ?
O11 S2 N9 116.7(3) . . ?
O12 S2 N9 108.8(3) . . ?
O11 S2 C78 104.0(3) . . ?
O12 S2 C78 103.8(3) . . ?
N9 S2 C78 103.5(3) . . ?
O13 S3 O14 118.1(3) . . ?
O13 S3 N10 107.9(3) . . ?
O14 S3 N10 117.0(3) . . ?
O13 S3 C79 103.9(3) . . ?
O14 S3 C79 104.9(4) . . ?
N10 S3 C79 103.0(3) . . ?
O15 S4 O16 117.7(3) . . ?
O15 S4 N10 108.2(3) . . ?
O16 S4 N10 117.1(3) . . ?
O15 S4 C80 103.2(3) . . ?
O16 S4 C80 105.0(3) . . ?
N10 S4 C80 103.7(3) . . ?
O17 S5 O18 118.8(3) . . ?
O17 S5 N11 108.3(3) . . ?
O18 S5 N11 116.5(3) . . ?
O17 S5 C81 104.2(3) . . ?
O18 S5 C81 103.8(3) . . ?
N11 S5 C81 103.0(3) . . ?
O20 S6 O19 118.8(3) . . ?
O20 S6 N11 117.5(3) . . ?
O19 S6 N11 107.8(3) . . ?
O20 S6 C82 105.1(3) . . ?
O19 S6 C82 103.5(3) . . ?
N11 S6 C82 101.5(3) . . ?
O22 S7 O21 117.1(3) . . ?
O22 S7 N12 118.6(3) . . ?
O21 S7 N12 107.5(3) . . ?
O22 S7 C83 105.1(3) . . ?
O21 S7 C83 103.8(3) . . ?
N12 S7 C83 102.5(4) . . ?
O24 S8 O23 119.8(3) . . ?
O24 S8 N12 117.2(3) . . ?
O23 S8 N12 105.7(3) . . ?
O24 S8 C84 105.0(4) . . ?
O23 S8 C84 103.5(4) . . ?
N12 S8 C84 103.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.158

_database_code_depnum_ccdc_archive 'CCDC 976918'
