# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       saha@chem.fsu.edu
_publ_contact_author_name        'Sourav Saha'
loop_
_publ_author_name
'Sourav Saha'
'Samit Guha'
'Flynt Goodson'
'Ronald Clark'

data_saha4
_database_code_depnum_ccdc_archive 'CCDC 841999'
#TrackingRef '- saha4.cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H36 N4 O4 P2 Pd, 2(C2 H3 N), 5(C4 H8 0), 2(C F3 O3 S)'
_chemical_formula_sum            'C76 H82 F6 N6 O15 P2 Pd S2'
_chemical_formula_weight         1665.94

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  -P2ybc

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                   21.140(4)
_cell_length_b                   14.841(3)
_cell_length_c                   25.156(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.507(2)
_cell_angle_gamma                90.00
_cell_volume                     7842(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6753
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      19.38

_exptl_crystal_description       rectangular,
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3448
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8362
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23941
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         19.21
_reflns_number_total             6504
_reflns_number_gt                5362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0860P)^2^+135.8017P] where P=(Fo^2^+2Fc^2^)/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         6504
_refine_ls_number_parameters     925
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.2541
_refine_ls_wR_factor_gt          0.2443
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          1.850
_refine_ls_shift/su_mean         0.010

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.63315(5) 0.54647(7) 0.19842(4) 0.0289(4) Uani 1 1 d . . .
P1 P 0.65950(19) 0.6564(2) 0.25906(15) 0.0326(11) Uani 1 1 d . . .
P2 P 0.53287(19) 0.5759(2) 0.21578(15) 0.0289(10) Uani 1 1 d . . .
C1 C 0.6993(7) 0.6116(11) 0.3211(6) 0.038(4) Uani 1 1 d . . .
C2 C 0.7113(8) 0.5203(12) 0.3282(7) 0.046(4) Uani 1 1 d . . .
H2 H 0.6999 0.4792 0.2998 0.055 Uiso 1 1 calc R . .
C3 C 0.7396(8) 0.4898(12) 0.3760(8) 0.058(5) Uani 1 1 d . . .
H3 H 0.7465 0.4269 0.3802 0.070 Uiso 1 1 calc R . .
C4 C 0.7583(9) 0.5443(14) 0.4177(8) 0.065(5) Uani 1 1 d . . .
H4 H 0.7784 0.5206 0.4505 0.078 Uiso 1 1 calc R . .
C5 C 0.7471(9) 0.6377(14) 0.4113(7) 0.070(6) Uani 1 1 d . . .
H5 H 0.7597 0.6781 0.4398 0.084 Uiso 1 1 calc R . .
C6 C 0.7184(8) 0.6689(11) 0.3643(7) 0.049(4) Uani 1 1 d . . .
H6 H 0.7109 0.7318 0.3603 0.059 Uiso 1 1 calc R . .
C7 C 0.7126(8) 0.7407(10) 0.2376(6) 0.038(4) Uani 1 1 d . . .
C8 C 0.7775(10) 0.7225(12) 0.2439(8) 0.070(6) Uani 1 1 d . . .
H8 H 0.7929 0.6683 0.2608 0.084 Uiso 1 1 calc R . .
C9 C 0.8201(11) 0.7844(17) 0.2253(11) 0.108(8) Uani 1 1 d . . .
H9 H 0.8644 0.7718 0.2280 0.129 Uiso 1 1 calc R . .
C10 C 0.7956(12) 0.8653(16) 0.2025(9) 0.090(7) Uani 1 1 d . . .
H10 H 0.8240 0.9098 0.1920 0.108 Uiso 1 1 calc R . .
C11 C 0.7336(11) 0.8805(12) 0.1954(8) 0.074(6) Uani 1 1 d . . .
H11 H 0.7184 0.9342 0.1779 0.089 Uiso 1 1 calc R . .
C12 C 0.6898(8) 0.8196(11) 0.2132(6) 0.045(4) Uani 1 1 d . . .
H12 H 0.6455 0.8322 0.2085 0.054 Uiso 1 1 calc R . .
C13 C 0.5860(7) 0.7123(9) 0.2746(5) 0.031(4) Uani 1 1 d . . .
H13A H 0.5744 0.6896 0.3092 0.038 Uiso 1 1 calc R . .
H13B H 0.5935 0.7780 0.2782 0.038 Uiso 1 1 calc R . .
C14 C 0.5326(7) 0.6952(9) 0.2318(5) 0.034(4) Uani 1 1 d . . .
H14A H 0.5383 0.7314 0.1997 0.041 Uiso 1 1 calc R . .
H14B H 0.4916 0.7122 0.2445 0.041 Uiso 1 1 calc R . .
C15 C 0.4739(7) 0.5531(9) 0.1611(6) 0.029(4) Uani 1 1 d . . .
C16 C 0.4540(8) 0.6170(10) 0.1237(6) 0.040(4) Uani 1 1 d . . .
H16 H 0.4682 0.6774 0.1289 0.048 Uiso 1 1 calc R . .
C17 C 0.4144(8) 0.5955(11) 0.0789(7) 0.042(4) Uani 1 1 d . . .
H17 H 0.4014 0.6414 0.0536 0.050 Uiso 1 1 calc R . .
C18 C 0.3925(8) 0.5084(13) 0.0694(6) 0.053(5) Uani 1 1 d . . .
H18 H 0.3644 0.4940 0.0383 0.064 Uiso 1 1 calc R . .
C19 C 0.4130(8) 0.4425(10) 0.1069(7) 0.053(5) Uani 1 1 d . . .
H19 H 0.4003 0.3817 0.1006 0.064 Uiso 1 1 calc R . .
C20 C 0.4511(8) 0.4640(11) 0.1525(7) 0.050(5) Uani 1 1 d . . .
H20 H 0.4625 0.4189 0.1786 0.060 Uiso 1 1 calc R . .
C21 C 0.5084(7) 0.5161(9) 0.2728(5) 0.027(4) Uani 1 1 d . . .
C22 C 0.4509(7) 0.5388(9) 0.2913(6) 0.031(4) Uani 1 1 d . . .
H22 H 0.4246 0.5848 0.2744 0.037 Uiso 1 1 calc R . .
C23 C 0.4331(8) 0.4929(12) 0.3347(6) 0.047(5) Uani 1 1 d . . .
H23 H 0.3951 0.5098 0.3489 0.057 Uiso 1 1 calc R . .
C24 C 0.4694(9) 0.4222(11) 0.3583(6) 0.046(5) Uani 1 1 d . . .
H24 H 0.4561 0.3902 0.3878 0.056 Uiso 1 1 calc R . .
C25 C 0.5237(9) 0.4002(10) 0.3383(6) 0.046(4) Uani 1 1 d . . .
H25 H 0.5487 0.3520 0.3541 0.055 Uiso 1 1 calc R . .
C26 C 0.5441(8) 0.4460(10) 0.2956(6) 0.044(4) Uani 1 1 d . . .
H26 H 0.5826 0.4291 0.2821 0.053 Uiso 1 1 calc R . .
C27 C 0.7379(8) 0.5916(11) 0.1395(7) 0.051(5) Uani 1 1 d . . .
H27 H 0.7094 0.6405 0.1314 0.061 Uiso 1 1 calc R . .
C28 C 0.7925(8) 0.5871(11) 0.1109(6) 0.045(4) Uani 1 1 d . . .
H28 H 0.8002 0.6308 0.0848 0.054 Uiso 1 1 calc R . .
C29 C 0.8334(8) 0.5157(11) 0.1233(7) 0.049(5) Uani 1 1 d . . .
C30 C 0.8206(8) 0.4542(11) 0.1620(7) 0.051(5) Uani 1 1 d . . .
H30 H 0.8490 0.4058 0.1718 0.061 Uiso 1 1 calc R . .
C31 C 0.7657(8) 0.4652(10) 0.1860(6) 0.048(5) Uani 1 1 d . . .
H31 H 0.7566 0.4212 0.2115 0.058 Uiso 1 1 calc R . .
N3 N 0.8865(6) 0.5054(9) 0.0929(5) 0.042(3) Uani 1 1 d . . .
C33 C 0.9284(9) 0.5782(13) 0.0921(7) 0.058(5) Uani 1 1 d . . .
C34 C 0.8904(9) 0.4286(12) 0.0607(7) 0.053(5) Uani 1 1 d . . .
C35 C 0.9408(8) 0.3524(12) -0.0096(7) 0.061(5) Uani 1 1 d . . .
H35 H 0.9136 0.3021 -0.0071 0.074 Uiso 1 1 calc R . .
C36 C 0.9369(8) 0.4270(11) 0.0230(7) 0.053(5) Uani 1 1 d . . .
C37 C 0.9776(7) 0.5010(11) 0.0186(7) 0.049(5) Uani 1 1 d . . .
C38 C 0.9756(8) 0.5766(11) 0.0531(7) 0.044(4) Uani 1 1 d . . .
C39 C 1.0138(8) 0.6471(12) 0.0466(7) 0.063(5) Uani 1 1 d . . .
H39 H 1.0101 0.6991 0.0680 0.076 Uiso 1 1 calc R . .
C40 C 0.5791(7) 0.4420(10) 0.0963(6) 0.034(4) Uani 1 1 d . . .
H40 H 0.5757 0.4995 0.0796 0.041 Uiso 1 1 calc R . .
C41 C 0.6086(7) 0.3538(10) 0.1699(6) 0.040(4) Uani 1 1 d . . .
H41 H 0.6258 0.3487 0.2063 0.048 Uiso 1 1 calc R . .
C42 C 0.5579(7) 0.3686(9) 0.0669(5) 0.027(4) Uani 1 1 d . . .
H42 H 0.5386 0.3739 0.0310 0.032 Uiso 1 1 calc R . .
C43 C 0.5905(8) 0.2796(10) 0.1441(6) 0.043(5) Uani 1 1 d . . .
H43 H 0.5945 0.2229 0.1617 0.052 Uiso 1 1 calc R . .
C44 C 0.5663(7) 0.2850(9) 0.0925(6) 0.034(4) Uani 1 1 d . . .
N4 N 0.5448(5) 0.2039(7) 0.0626(4) 0.024(3) Uani 1 1 d . . .
C46 C 0.4879(8) 0.1653(9) 0.0753(6) 0.034(4) Uani 1 1 d . . .
C47 C 0.5812(8) 0.1746(10) 0.0241(6) 0.035(4) Uani 1 1 d . . .
C48 C 0.4161(7) 0.0339(9) 0.0608(5) 0.032(4) Uani 1 1 d . . .
H48 H 0.3898 0.0598 0.0850 0.038 Uiso 1 1 calc R . .
C49 C 0.4701(7) 0.0779(9) 0.0494(5) 0.026(4) Uani 1 1 d . . .
C50 C 0.5072(7) 0.0429(9) 0.0127(5) 0.033(4) Uani 1 1 d . . .
C51 C 0.5649(7) 0.0862(9) -0.0012(5) 0.028(4) Uani 1 1 d . . .
C52 C 0.6003(8) 0.0496(9) -0.0365(6) 0.038(4) Uani 1 1 d . . .
H52 H 0.6370 0.0805 -0.0453 0.046 Uiso 1 1 calc R . .
N1 N 0.7235(6) 0.5334(8) 0.1764(5) 0.035(3) Uani 1 1 d . . .
N2 N 0.6045(5) 0.4372(7) 0.1477(5) 0.029(3) Uani 1 1 d . . .
O1 O 0.9250(6) 0.6405(8) 0.1235(5) 0.070(4) Uani 1 1 d . . .
O2 O 0.8512(6) 0.3687(9) 0.0637(5) 0.077(4) Uani 1 1 d . . .
O3 O 0.6274(6) 0.2181(7) 0.0125(4) 0.047(3) Uani 1 1 d . . .
O4 O 0.4582(5) 0.2001(6) 0.1077(4) 0.040(3) Uani 1 1 d . . .
S61 S 0.3188(2) 0.7499(3) 0.69850(18) 0.0491(12) Uani 1 1 d . . .
O61 O 0.2795(5) 0.6893(7) 0.7252(4) 0.061(3) Uani 1 1 d . . .
O62 O 0.3238(7) 0.7301(8) 0.6431(5) 0.083(4) Uani 1 1 d . . .
O63 O 0.3773(5) 0.7744(7) 0.7291(4) 0.056(3) Uani 1 1 d . . .
C61 C 0.2719(12) 0.8553(14) 0.6962(12) 0.088(7) Uani 1 1 d . . .
F61 F 0.2640(8) 0.8821(9) 0.7432(7) 0.144(7) Uani 1 1 d . . .
F62 F 0.2189(6) 0.8451(11) 0.6651(7) 0.133(6) Uani 1 1 d . . .
F63 F 0.3057(6) 0.9196(7) 0.6729(6) 0.112(5) Uani 1 1 d . . .
S65 S 0.4100(2) 0.2891(2) 0.93917(16) 0.0416(12) Uani 1 1 d . . .
O65 O 0.3983(9) 0.3717(7) 0.9661(5) 0.110(6) Uani 1 1 d . . .
O66 O 0.3972(5) 0.2930(7) 0.8825(4) 0.043(3) Uani 1 1 d . . .
O67 O 0.4667(5) 0.2423(8) 0.9581(4) 0.057(3) Uani 1 1 d . . .
C65 C 0.3473(10) 0.2167(13) 0.9595(8) 0.064(6) Uani 1 1 d . . .
F65 F 0.2886(5) 0.2435(9) 0.9400(5) 0.117(5) Uani 1 1 d . . .
F66 F 0.3503(5) 0.2109(7) 1.0124(4) 0.087(4) Uani 1 1 d . . .
F67 F 0.3526(5) 0.1331(8) 0.9411(4) 0.087(3) Uani 1 1 d . . .
C71 C 0.7523(13) 0.293(3) 0.9683(11) 0.134(12) Uani 1 1 d . . .
H72A H 0.7725 0.3442 0.9519 0.200 Uiso 1 1 calc R . .
H72B H 0.7427 0.3104 1.0041 0.200 Uiso 1 1 calc R . .
H72C H 0.7128 0.2772 0.9461 0.200 Uiso 1 1 calc R . .
C72 C 0.797(2) 0.214(3) 0.9724(12) 0.136(15) Uani 1 1 d . . .
N71 N 0.833(2) 0.155(2) 0.9715(19) 0.23(2) Uani 1 1 d . . .
C131 C 1.116(3) 0.868(6) 0.166(3) 0.47(8) Uani 1 1 d . . .
H13C H 1.1409 0.8333 0.1431 0.710 Uiso 1 1 calc R . .
H13D H 1.1376 0.9250 0.1761 0.710 Uiso 1 1 calc R . .
H13E H 1.0736 0.8807 0.1474 0.710 Uiso 1 1 calc R . .
C132 C 0.892(2) 0.313(4) 0.282(5) 0.37(8) Uani 1 1 d . . .
N131 N 0.925(5) 0.295(7) 0.278(5) 0.56(8) Uani 1 1 d . . .
O81 O 0.8385(8) 0.6098(18) 0.9869(8) 0.169(9) Uani 1 1 d D . .
C81 C 0.8676(14) 0.637(3) 0.9399(11) 0.28(3) Uani 1 1 d D B .
H81A H 0.8764 0.7024 0.9415 0.334 Uiso 1 1 calc R . .
H81B H 0.9085 0.6049 0.9391 0.334 Uiso 1 1 calc R . .
C82 C 0.8258(15) 0.617(3) 0.8917(10) 0.167(14) Uani 1 1 d D . .
H82A H 0.8453 0.5706 0.8701 0.200 Uiso 1 1 calc R A 1
H82B H 0.8173 0.6714 0.8697 0.200 Uiso 1 1 calc R A 1
C83 C 0.7664(16) 0.582(3) 0.9099(13) 0.211(19) Uani 1 1 d D B 1
H83A H 0.7318 0.6268 0.9029 0.253 Uiso 1 1 calc R B 1
H83B H 0.7532 0.5254 0.8909 0.253 Uiso 1 1 calc R B 1
C84 C 0.7801(15) 0.566(2) 0.9668(12) 0.182(16) Uani 1 1 d D B 1
H84A H 0.7448 0.5890 0.9856 0.219 Uiso 1 1 calc R B 1
H84B H 0.7839 0.5002 0.9735 0.219 Uiso 1 1 calc R B 1
O91 O 0.812(2) 0.085(5) 0.105(5) 1.5(3) Uani 1 1 d D C 1
C91 C 0.8044(12) 0.169(3) 0.1339(16) 0.24(2) Uani 1 1 d D C 1
H91A H 0.8278 0.2188 0.1183 0.284 Uiso 1 1 calc R C 1
H91B H 0.8221 0.1621 0.1718 0.284 Uiso 1 1 calc R C 1
C92 C 0.7363(13) 0.1921(17) 0.1306(10) 0.20(2) Uani 1 1 d D C 1
H92A H 0.7250 0.2383 0.1028 0.236 Uiso 1 1 calc R C 1
H92B H 0.7253 0.2151 0.1654 0.236 Uiso 1 1 calc R C 1
C93 C 0.7023(9) 0.1057(15) 0.1164(8) 0.073(7) Uani 1 1 d D C 1
H93A H 0.6987 0.0676 0.1482 0.087 Uiso 1 1 calc R C 1
H93B H 0.6594 0.1160 0.0970 0.087 Uiso 1 1 calc R C 1
C94 C 0.747(2) 0.0673(16) 0.0813(13) 0.38(5) Uani 1 1 d D C 1
H94A H 0.7398 0.0015 0.0777 0.459 Uiso 1 1 calc R C 1
H94B H 0.7389 0.0946 0.0453 0.459 Uiso 1 1 calc R C 1
O101 O 0.9683(13) 0.515(2) 0.8407(12) 0.230(12) Uani 1 1 d D D 1
C101 C 0.921(2) 0.444(3) 0.8190(18) 0.40(5) Uani 1 1 d D D 1
H10A H 0.9353 0.3835 0.8319 0.480 Uiso 1 1 calc R D 1
H10B H 0.8786 0.4565 0.8296 0.480 Uiso 1 1 calc R D 1
C102 C 0.921(4) 0.451(5) 0.7601(16) 0.55(9) Uani 1 1 d D D 1
H10C H 0.8771 0.4572 0.7426 0.659 Uiso 1 1 calc R D 1
H10D H 0.9404 0.3965 0.7460 0.659 Uiso 1 1 calc R D 1
C103 C 0.959(3) 0.533(5) 0.749(2) 0.80(17) Uani 1 1 d D D 1
H10E H 0.9817 0.5229 0.7171 0.959 Uiso 1 1 calc R D 1
H10F H 0.9313 0.5859 0.7430 0.959 Uiso 1 1 calc R D 1
C104 C 1.006(2) 0.546(5) 0.797(2) 0.78(16) Uani 1 1 d D D 1
H10G H 1.0184 0.6106 0.8021 0.934 Uiso 1 1 calc R D 1
H10H H 1.0450 0.5095 0.7960 0.934 Uiso 1 1 calc R D 1
O111 O 0.9838(18) 0.871(3) 0.0862(19) 0.35(2) Uiso 1 1 d D E 1
C111 C 0.9199(17) 0.866(3) 0.1072(12) 0.189(15) Uiso 1 1 d D E 1
H11A H 0.9113 0.9225 0.1259 0.227 Uiso 1 1 calc R E 1
H11B H 0.9191 0.8152 0.1327 0.227 Uiso 1 1 calc R E 1
C112 C 0.8705(14) 0.852(3) 0.0593(14) 0.189(15) Uiso 1 1 d D E 1
H11C H 0.8641 0.7867 0.0515 0.227 Uiso 1 1 calc R E 1
H11D H 0.8292 0.8790 0.0655 0.227 Uiso 1 1 calc R E 1
C113 C 0.899(2) 0.899(4) 0.0142(14) 0.35(3) Uiso 1 1 d D E 1
H11E H 0.8906 0.8630 -0.0191 0.416 Uiso 1 1 calc R E 1
H11F H 0.8789 0.9588 0.0078 0.416 Uiso 1 1 calc R E 1
C114 C 0.969(2) 0.908(6) 0.030(2) 0.55(7) Uiso 1 1 d D E 1
H11G H 0.9817 0.9723 0.0294 0.657 Uiso 1 1 calc R E 1
H11H H 0.9931 0.8744 0.0051 0.657 Uiso 1 1 calc R E 1
O121 O 0.965(5) 0.628(7) 0.397(3) 0.88(10) Uiso 1 1 d D F 1
C121 C 0.924(4) 0.598(5) 0.348(4) 0.48(5) Uiso 1 1 d D F 1
H12A H 0.9275 0.5315 0.3437 0.575 Uiso 1 1 calc R F 1
H12B H 0.8789 0.6128 0.3503 0.575 Uiso 1 1 calc R F 1
C122 C 0.947(6) 0.644(9) 0.300(3) 0.93(17) Uiso 1 1 d D F 1
H12C H 0.9101 0.6655 0.2755 1.116 Uiso 1 1 calc R F 1
H12D H 0.9726 0.6029 0.2809 1.116 Uiso 1 1 calc R F 1
C123 C 0.986(6) 0.723(7) 0.323(3) 0.99(18) Uiso 1 1 d D F 1
H12E H 1.0229 0.7325 0.3020 1.190 Uiso 1 1 calc R F 1
H12F H 0.9604 0.7787 0.3210 1.190 Uiso 1 1 calc R F 1
C124 C 1.009(3) 0.699(5) 0.380(3) 0.37(4) Uiso 1 1 d D F 1
H12G H 1.0082 0.7532 0.4028 0.441 Uiso 1 1 calc R F 1
H12H H 1.0529 0.6758 0.3825 0.441 Uiso 1 1 calc R F 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0470(8) 0.0110(7) 0.0315(7) -0.0032(5) 0.0164(5) -0.0015(5)
P1 0.047(3) 0.019(2) 0.033(2) -0.0065(18) 0.011(2) -0.0036(19)
P2 0.047(3) 0.010(2) 0.031(2) 0.0012(18) 0.0137(19) -0.0035(18)
C1 0.037(10) 0.033(11) 0.046(11) 0.005(9) 0.007(8) 0.012(8)
C2 0.056(11) 0.046(13) 0.037(11) 0.000(9) 0.005(9) 0.005(9)
C3 0.059(12) 0.042(12) 0.075(15) 0.022(13) 0.017(11) 0.012(10)
C4 0.082(14) 0.054(15) 0.056(13) 0.000(12) -0.004(10) 0.000(12)
C5 0.105(16) 0.060(16) 0.043(13) -0.013(11) 0.002(11) 0.017(12)
C6 0.069(12) 0.028(10) 0.046(12) -0.007(10) -0.006(10) -0.004(9)
C7 0.043(12) 0.028(11) 0.045(10) -0.006(9) 0.015(8) -0.019(8)
C8 0.070(16) 0.043(12) 0.099(16) 0.007(11) 0.022(12) -0.021(12)
C9 0.073(16) 0.087(19) 0.16(2) 0.022(18) 0.012(16) -0.006(16)
C10 0.09(2) 0.080(19) 0.106(18) 0.036(14) 0.016(14) -0.013(15)
C11 0.081(17) 0.042(12) 0.093(16) 0.024(11) -0.014(13) -0.023(13)
C12 0.052(11) 0.023(10) 0.060(11) 0.014(9) 0.010(9) -0.006(9)
C13 0.055(10) 0.012(8) 0.029(9) -0.007(7) 0.015(8) -0.003(7)
C14 0.064(11) 0.014(9) 0.026(9) -0.010(7) 0.016(8) -0.004(8)
C15 0.055(10) -0.004(8) 0.037(9) -0.009(8) 0.017(8) -0.005(7)
C16 0.062(12) 0.020(10) 0.039(11) -0.007(9) 0.007(9) -0.008(9)
C17 0.060(12) 0.025(11) 0.043(12) 0.003(9) 0.019(10) 0.005(9)
C18 0.069(13) 0.056(14) 0.034(10) -0.004(11) 0.002(9) -0.001(11)
C19 0.085(14) 0.014(10) 0.062(13) -0.005(10) 0.016(11) -0.006(9)
C20 0.074(13) 0.039(13) 0.037(11) -0.013(9) 0.005(10) 0.003(10)
C21 0.046(11) 0.011(9) 0.022(8) -0.002(7) 0.003(8) 0.002(8)
C22 0.040(10) 0.023(9) 0.033(9) -0.001(8) 0.018(8) 0.008(8)
C23 0.060(12) 0.042(11) 0.047(11) -0.012(10) 0.038(10) -0.015(10)
C24 0.084(14) 0.025(11) 0.034(10) 0.004(9) 0.022(11) -0.025(10)
C25 0.095(15) 0.011(9) 0.033(10) 0.002(8) 0.016(10) 0.002(9)
C26 0.075(12) 0.015(9) 0.046(11) -0.009(9) 0.027(10) -0.010(10)
C27 0.059(13) 0.024(11) 0.071(13) -0.012(10) 0.008(10) 0.014(9)
C28 0.054(12) 0.036(11) 0.046(11) 0.020(8) 0.016(9) 0.005(10)
C29 0.057(12) 0.038(12) 0.058(12) -0.001(10) 0.030(10) -0.013(10)
C30 0.051(12) 0.034(10) 0.075(12) 0.005(10) 0.037(10) 0.002(9)
C31 0.071(13) 0.013(10) 0.066(12) 0.008(9) 0.033(10) -0.002(10)
N3 0.056(9) 0.026(9) 0.050(9) -0.009(7) 0.030(7) -0.008(8)
C33 0.081(15) 0.044(13) 0.051(12) -0.018(10) 0.018(11) 0.001(12)
C34 0.057(13) 0.033(12) 0.077(13) -0.006(11) 0.040(11) -0.006(10)
C35 0.057(12) 0.041(12) 0.092(14) -0.023(11) 0.035(11) -0.009(9)
C36 0.051(12) 0.031(12) 0.082(14) -0.012(10) 0.035(11) -0.004(10)
C37 0.042(11) 0.035(11) 0.076(13) 0.000(11) 0.030(9) -0.011(10)
C38 0.045(11) 0.030(11) 0.062(12) -0.018(9) 0.028(10) -0.011(9)
C39 0.062(13) 0.039(12) 0.094(15) -0.024(10) 0.036(12) -0.008(11)
C40 0.063(11) 0.016(10) 0.026(11) 0.016(9) 0.019(8) 0.010(8)
C41 0.076(12) 0.018(11) 0.020(9) 0.001(9) -0.025(8) -0.006(8)
C42 0.055(10) 0.010(9) 0.014(8) -0.012(8) 0.004(7) -0.002(7)
C43 0.110(15) 0.003(10) 0.016(10) -0.004(8) 0.003(9) 0.000(9)
C44 0.061(11) 0.011(10) 0.037(12) -0.007(9) 0.028(9) -0.004(8)
N4 0.038(8) 0.010(7) 0.028(7) -0.010(6) 0.024(6) -0.006(6)
C46 0.078(13) 0.010(10) 0.018(9) -0.010(8) 0.024(9) 0.009(9)
C47 0.069(12) 0.014(10) 0.028(9) -0.004(8) 0.027(9) 0.007(9)
C48 0.051(11) 0.022(10) 0.026(9) -0.002(8) 0.020(8) 0.002(8)
C49 0.048(10) 0.022(10) 0.012(8) 0.001(7) 0.021(8) 0.002(8)
C50 0.058(11) 0.019(8) 0.022(9) 0.004(7) 0.003(8) -0.003(9)
C51 0.046(11) 0.015(9) 0.024(9) -0.006(8) 0.004(8) 0.007(8)
C52 0.069(12) 0.004(9) 0.043(10) 0.009(8) 0.015(9) -0.009(8)
N1 0.064(9) -0.004(7) 0.045(8) 0.014(6) 0.002(7) -0.018(7)
N2 0.054(8) 0.012(8) 0.023(8) -0.005(6) 0.018(6) -0.002(6)
O1 0.076(9) 0.054(8) 0.090(10) -0.030(8) 0.047(7) -0.025(7)
O2 0.079(9) 0.048(8) 0.115(11) -0.024(8) 0.052(8) -0.021(8)
O3 0.073(8) 0.021(6) 0.051(7) -0.014(5) 0.024(6) -0.017(6)
O4 0.076(8) 0.013(6) 0.035(6) -0.009(5) 0.025(6) -0.007(5)
S61 0.063(3) 0.030(3) 0.054(3) 0.013(2) 0.008(3) -0.004(2)
O61 0.066(8) 0.049(7) 0.068(8) 0.018(6) 0.008(6) -0.014(6)
O62 0.143(13) 0.055(8) 0.054(9) -0.007(7) 0.023(8) -0.007(8)
O63 0.039(7) 0.051(7) 0.074(8) 0.023(6) -0.006(6) -0.019(6)
C61 0.10(2) 0.040(14) 0.13(2) 0.036(15) 0.023(18) 0.008(13)
F61 0.229(18) 0.074(10) 0.151(14) 0.002(9) 0.116(13) 0.045(10)
F62 0.062(9) 0.151(14) 0.180(14) 0.067(11) -0.010(9) 0.036(9)
F63 0.114(10) 0.051(7) 0.178(13) 0.056(8) 0.048(9) 0.018(7)
S65 0.080(3) 0.016(2) 0.031(3) 0.003(2) 0.016(2) -0.001(2)
O65 0.27(2) 0.011(7) 0.063(9) 0.000(6) 0.073(10) 0.000(9)
O66 0.055(7) 0.045(7) 0.030(7) 0.003(5) 0.010(5) 0.006(5)
O67 0.051(7) 0.060(8) 0.056(7) 0.024(6) -0.018(6) 0.007(6)
C65 0.087(17) 0.036(14) 0.075(16) 0.033(11) 0.031(12) 0.023(11)
F65 0.065(8) 0.137(11) 0.158(12) 0.104(10) 0.054(8) 0.043(8)
F66 0.134(10) 0.071(8) 0.068(8) 0.041(6) 0.058(7) 0.032(7)
F67 0.114(9) 0.048(8) 0.100(9) 0.021(6) 0.020(7) -0.025(7)
C71 0.09(2) 0.22(4) 0.09(2) -0.02(2) 0.021(16) -0.02(2)
C72 0.17(4) 0.17(4) 0.064(17) -0.04(2) 0.01(2) -0.10(3)
N71 0.30(6) 0.13(3) 0.27(4) -0.10(3) 0.08(4) -0.12(3)
C131 0.17(5) 0.72(18) 0.52(11) 0.42(13) 0.00(6) -0.09(7)
C132 0.10(3) 0.15(4) 0.79(19) 0.24(8) -0.19(7) -0.07(3)
N131 0.63(16) 0.51(15) 0.56(16) 0.15(12) 0.24(13) 0.04(12)
O81 0.081(13) 0.30(3) 0.133(16) 0.033(18) 0.031(12) -0.017(16)
C81 0.15(3) 0.58(10) 0.12(3) 0.12(5) 0.04(3) 0.10(5)
C82 0.12(3) 0.26(4) 0.12(3) 0.04(3) 0.02(2) 0.05(3)
C83 0.21(4) 0.26(5) 0.16(4) 0.05(3) 0.00(3) -0.11(4)
C84 0.18(3) 0.20(4) 0.15(3) 0.00(3) -0.05(3) -0.11(3)
O91 2.0(6) 0.8(3) 1.5(5) 0.2(3) -0.4(5) -0.4(4)
C91 0.09(3) 0.38(7) 0.24(4) 0.10(5) 0.02(3) -0.05(3)
C92 0.15(3) 0.38(7) 0.073(19) 0.02(3) 0.04(2) 0.13(4)
C93 0.074(15) 0.082(16) 0.058(14) 0.033(12) -0.010(11) -0.008(12)
C94 0.94(14) 0.031(17) 0.24(5) 0.02(2) 0.37(7) 0.07(4)
O101 0.21(3) 0.21(3) 0.28(3) 0.05(3) 0.05(2) 0.01(2)
C101 0.24(6) 0.16(4) 0.81(16) -0.15(7) 0.13(8) -0.17(4)
C102 0.51(13) 1.0(3) 0.10(3) 0.07(8) -0.07(5) 0.28(15)
C103 0.21(7) 0.69(19) 1.5(4) 0.8(3) 0.23(14) 0.17(9)
C104 0.37(11) 1.0(3) 0.8(2) 0.9(2) -0.32(13) -0.36(15)

_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
Pd1 N1 2.057(13) . ?
Pd1 N2 2.109(10) . ?
Pd1 P2 2.255(4) . ?
Pd1 P1 2.260(4) . ?
P1 C7 1.805(15) . ?
P1 C1 1.814(16) . ?
P1 C13 1.841(14) . ?
P2 C15 1.780(15) . ?
P2 C21 1.810(14) . ?
P2 C14 1.816(13) . ?
C1 C2 1.39(2) . ?
C1 C6 1.40(2) . ?
C2 C3 1.36(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.35(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.35(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.38(2) . ?
C7 C8 1.39(2) . ?
C8 C9 1.40(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.40(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.32(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.40(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.491(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.369(19) . ?
C15 C20 1.42(2) . ?
C16 C17 1.36(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.39(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.36(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.37(2) . ?
C21 C22 1.394(19) . ?
C22 C23 1.37(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.34(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N1 1.328(19) . ?
C27 C28 1.43(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.38(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.38(2) . ?
C29 N3 1.437(19) . ?
C30 C31 1.38(2) . ?
C30 H30 0.9500 . ?
C31 N1 1.352(18) . ?
C31 H31 0.9500 . ?
N3 C33 1.40(2) . ?
N3 C34 1.41(2) . ?
C33 O1 1.224(18) . ?
C33 C38 1.48(2) . ?
C34 O2 1.225(18) . ?
C34 C36 1.44(2) . ?
C35 C36 1.39(2) . ?
C35 C39 1.41(2) 3_765 ?
C35 H35 0.9500 . ?
C36 C37 1.41(2) . ?
C37 C37 1.40(3) 3_765 ?
C37 C38 1.42(2) . ?
C38 C39 1.34(2) . ?
C39 C35 1.41(2) 3_765 ?
C39 H39 0.9500 . ?
C40 N2 1.346(17) . ?
C40 C42 1.363(19) . ?
C40 H40 0.9500 . ?
C41 C43 1.313(19) . ?
C41 N2 1.356(17) . ?
C41 H41 0.9500 . ?
C42 C44 1.401(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.342(19) . ?
C43 H43 0.9500 . ?
C44 N4 1.465(17) . ?
N4 C47 1.374(17) . ?
N4 C46 1.402(18) . ?
C46 O4 1.201(15) . ?
C46 C49 1.482(19) . ?
C47 O3 1.233(17) . ?
C47 C51 1.48(2) . ?
C48 C49 1.375(18) . ?
C48 C52 1.407(19) 3_655 ?
C48 H48 0.9500 . ?
C49 C50 1.378(19) . ?
C50 C50 1.44(3) 3_655 ?
C50 C51 1.45(2) . ?
C51 C52 1.341(19) . ?
C52 C48 1.407(19) 3_655 ?
C52 H52 0.9500 . ?
S61 O63 1.427(11) . ?
S61 O61 1.442(11) . ?
S61 O62 1.440(12) . ?
S61 C61 1.85(2) . ?
C61 F61 1.28(3) . ?
C61 F62 1.30(3) . ?
C61 F63 1.36(2) . ?
S65 O67 1.421(11) . ?
S65 O66 1.422(10) . ?
S65 O65 1.435(12) . ?
S65 C65 1.824(19) . ?
C65 F66 1.33(2) . ?
C65 F67 1.33(2) . ?
C65 F65 1.34(2) . ?
C71 C72 1.50(5) . ?
C71 H72A 0.9800 . ?
C71 H72B 0.9800 . ?
C71 H72C 0.9800 . ?
C72 N71 1.17(5) . ?
C131 C132 1.55(14) 2_755 ?
C131 H13C 0.9898 . ?
C131 H13D 0.9909 . ?
C131 H13E 0.9916 . ?
C132 N131 0.78(14) . ?
C132 C131 1.55(14) 2_745 ?
O81 C84 1.437(17) . ?
O81 C81 1.449(18) . ?
C81 C82 1.448(19) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.48(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.446(18) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O91 C91 1.469(15) . ?
O91 C94 1.467(16) . ?
C91 C92 1.472(15) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.493(18) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.473(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
O101 C104 1.498(17) . ?
O101 C101 1.502(16) . ?
C101 C102 1.485(17) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.50(2) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.492(17) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O111 C111 1.507(14) . ?
O111 C114 1.512(15) . ?
C111 C112 1.518(14) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.510(17) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.507(15) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
O121 C121 1.505(15) . ?
O121 C124 1.505(15) . ?
C121 C122 1.503(15) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.506(17) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.505(15) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?

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 Pd1 N2 88.7(4) . . ?
N1 Pd1 P2 172.8(4) . . ?
N2 Pd1 P2 93.1(3) . . ?
N1 Pd1 P1 94.9(3) . . ?
N2 Pd1 P1 174.4(3) . . ?
P2 Pd1 P1 83.94(14) . . ?
C7 P1 C1 105.6(7) . . ?
C7 P1 C13 108.7(7) . . ?
C1 P1 C13 107.6(7) . . ?
C7 P1 Pd1 114.3(5) . . ?
C1 P1 Pd1 111.8(5) . . ?
C13 P1 Pd1 108.6(5) . . ?
C15 P2 C21 106.3(6) . . ?
C15 P2 C14 109.7(7) . . ?
C21 P2 C14 107.1(6) . . ?
C15 P2 Pd1 113.9(4) . . ?
C21 P2 Pd1 114.6(5) . . ?
C14 P2 Pd1 105.0(5) . . ?
C2 C1 C6 117.4(14) . . ?
C2 C1 P1 121.9(13) . . ?
C6 C1 P1 120.6(12) . . ?
C3 C2 C1 119.7(16) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 123.4(17) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.9(17) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 119.5(17) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 122.1(16) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C12 C7 C8 120.4(14) . . ?
C12 C7 P1 121.5(13) . . ?
C8 C7 P1 118.0(13) . . ?
C7 C8 C9 119.8(18) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 118(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 121(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.8(18) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 118.5(16) . . ?
C7 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 P1 111.0(9) . . ?
C14 C13 H13A 109.4 . . ?
P1 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
P1 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 P2 107.8(10) . . ?
C13 C14 H14A 110.1 . . ?
P2 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
P2 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
C16 C15 C20 117.9(14) . . ?
C16 C15 P2 122.3(11) . . ?
C20 C15 P2 119.5(12) . . ?
C17 C16 C15 121.3(14) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 121.5(15) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 117.7(15) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C20 C19 C18 121.0(15) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 120.4(15) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C22 120.2(13) . . ?
C26 C21 P2 120.7(11) . . ?
C22 C21 P2 119.0(11) . . ?
C23 C22 C21 118.3(14) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 121.7(14) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 118.4(14) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 121.8(15) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 119.5(15) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N1 C27 C28 125.7(14) . . ?
N1 C27 H27 117.2 . . ?
C28 C27 H27 117.1 . . ?
C29 C28 C27 116.3(14) . . ?
C29 C28 H28 121.9 . . ?
C27 C28 H28 121.9 . . ?
C30 C29 C28 119.9(14) . . ?
C30 C29 N3 122.1(16) . . ?
C28 C29 N3 117.9(14) . . ?
C29 C30 C31 118.1(15) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
N1 C31 C30 125.5(14) . . ?
N1 C31 H31 117.2 . . ?
C30 C31 H31 117.2 . . ?
C33 N3 C34 122.7(13) . . ?
C33 N3 C29 117.4(13) . . ?
C34 N3 C29 119.5(13) . . ?
O1 C33 N3 119.5(15) . . ?
O1 C33 C38 122.3(17) . . ?
N3 C33 C38 118.2(15) . . ?
O2 C34 N3 117.9(14) . . ?
O2 C34 C36 123.1(16) . . ?
N3 C34 C36 118.8(15) . . ?
C36 C35 C39 118.5(16) . 3_765 ?
C36 C35 H35 120.7 . . ?
C39 C35 H35 120.7 3_765 . ?
C35 C36 C37 119.9(15) . . ?
C35 C36 C34 119.6(16) . . ?
C37 C36 C34 120.5(15) . . ?
C37 C37 C36 120(2) 3_765 . ?
C37 C37 C38 119.5(18) 3_765 . ?
C36 C37 C38 120.4(14) . . ?
C39 C38 C37 118.7(15) . . ?
C39 C38 C33 121.9(16) . . ?
C37 C38 C33 119.2(15) . . ?
C38 C39 C35 123.2(16) . 3_765 ?
C38 C39 H39 118.4 . . ?
C35 C39 H39 118.4 3_765 . ?
N2 C40 C42 123.4(12) . . ?
N2 C40 H40 118.3 . . ?
C42 C40 H40 118.3 . . ?
C43 C41 N2 124.2(12) . . ?
C43 C41 H41 117.9 . . ?
N2 C41 H41 117.9 . . ?
C40 C42 C44 116.1(12) . . ?
C40 C42 H42 121.9 . . ?
C44 C42 H42 122.0 . . ?
C41 C43 C44 119.0(13) . . ?
C41 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C42 120.9(13) . . ?
C43 C44 N4 120.6(13) . . ?
C42 C44 N4 118.3(13) . . ?
C47 N4 C46 126.5(12) . . ?
C47 N4 C44 117.2(12) . . ?
C46 N4 C44 116.3(10) . . ?
O4 C46 N4 120.4(13) . . ?
O4 C46 C49 123.4(15) . . ?
N4 C46 C49 116.0(13) . . ?
O3 C47 N4 121.6(13) . . ?
O3 C47 C51 120.9(13) . . ?
N4 C47 C51 117.4(14) . . ?
C49 C48 C52 119.7(13) . 3_655 ?
C49 C48 H48 120.1 . . ?
C52 C48 H48 120.1 3_655 . ?
C48 C49 C50 120.7(13) . . ?
C48 C49 C46 119.9(13) . . ?
C50 C49 C46 119.3(13) . . ?
C49 C50 C50 121.4(18) . 3_655 ?
C49 C50 C51 123.4(13) . . ?
C50 C50 C51 115.2(17) 3_655 . ?
C52 C51 C50 121.8(13) . . ?
C52 C51 C47 121.5(14) . . ?
C50 C51 C47 116.7(13) . . ?
C51 C52 C48 121.1(14) . 3_655 ?
C51 C52 H52 119.4 . . ?
C48 C52 H52 119.5 3_655 . ?
C27 N1 C31 114.4(13) . . ?
C27 N1 Pd1 114.9(11) . . ?
C31 N1 Pd1 129.4(10) . . ?
C40 N2 C41 116.3(11) . . ?
C40 N2 Pd1 126.6(9) . . ?
C41 N2 Pd1 116.9(9) . . ?
O63 S61 O61 114.7(7) . . ?
O63 S61 O62 114.8(8) . . ?
O61 S61 O62 115.6(7) . . ?
O63 S61 C61 103.3(10) . . ?
O61 S61 C61 102.0(9) . . ?
O62 S61 C61 104.0(11) . . ?
F61 C61 F62 113(2) . . ?
F61 C61 F63 108(2) . . ?
F62 C61 F63 106(2) . . ?
F61 C61 S61 111.2(17) . . ?
F62 C61 S61 110.1(18) . . ?
F63 C61 S61 107.5(16) . . ?
O67 S65 O66 114.4(6) . . ?
O67 S65 O65 116.3(9) . . ?
O66 S65 O65 114.5(7) . . ?
O67 S65 C65 103.4(8) . . ?
O66 S65 C65 104.1(8) . . ?
O65 S65 C65 101.6(9) . . ?
F66 C65 F67 106.9(14) . . ?
F66 C65 F65 108.8(15) . . ?
F67 C65 F65 105.2(18) . . ?
F66 C65 S65 111.4(15) . . ?
F67 C65 S65 111.1(13) . . ?
F65 C65 S65 113.2(12) . . ?
C72 C71 H72A 109.5 . . ?
C72 C71 H72B 109.5 . . ?
H72A C71 H72B 109.5 . . ?
C72 C71 H72C 109.5 . . ?
H72A C71 H72C 109.5 . . ?
H72B C71 H72C 109.5 . . ?
N71 C72 C71 174(5) . . ?
C132 C131 H13C 109.5 2_755 . ?
C132 C131 H13D 110.6 2_755 . ?
H13C C131 H13D 108.6 . . ?
C132 C131 H13E 111.4 2_755 . ?
H13C C131 H13E 108.2 . . ?
H13D C131 H13E 108.5 . . ?
N131 C132 C131 119(10) . 2_745 ?
C84 O81 C81 105(2) . . ?
C82 C81 O81 110.5(19) . . ?
C82 C81 H81A 109.5 . . ?
O81 C81 H81A 109.6 . . ?
C82 C81 H81B 109.6 . . ?
O81 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C81 C82 C83 105.8(14) . . ?
C81 C82 H82A 110.6 . . ?
C83 C82 H82A 110.6 . . ?
C81 C82 H82B 110.6 . . ?
C83 C82 H82B 110.6 . . ?
H82A C82 H82B 108.7 . . ?
C84 C83 C82 106.4(15) . . ?
C84 C83 H83A 110.4 . . ?
C82 C83 H83A 110.5 . . ?
C84 C83 H83B 110.4 . . ?
C82 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
O81 C84 C83 109.9(19) . . ?
O81 C84 H84A 109.7 . . ?
C83 C84 H84A 109.7 . . ?
O81 C84 H84B 109.6 . . ?
C83 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
C91 O91 C94 102(2) . . ?
O91 C91 C92 109(2) . . ?
O91 C91 H91A 109.8 . . ?
C92 C91 H91A 109.8 . . ?
O91 C91 H91B 109.8 . . ?
C92 C91 H91B 109.8 . . ?
H91A C91 H91B 108.3 . . ?
C91 C92 C93 105.0(15) . . ?
C91 C92 H92A 110.7 . . ?
C93 C92 H92A 110.7 . . ?
C91 C92 H92B 110.7 . . ?
C93 C92 H92B 110.7 . . ?
H92A C92 H92B 108.8 . . ?
C94 C93 C92 98.9(14) . . ?
C94 C93 H93A 112.0 . . ?
C92 C93 H93A 112.0 . . ?
C94 C93 H93B 112.0 . . ?
C92 C93 H93B 112.0 . . ?
H93A C93 H93B 109.7 . . ?
O91 C94 C93 109(3) . . ?
O91 C94 H94A 109.8 . . ?
C93 C94 H94A 109.8 . . ?
O91 C94 H94B 109.9 . . ?
C93 C94 H94B 109.9 . . ?
H94A C94 H94B 108.3 . . ?
C104 O101 C101 110(4) . . ?
C102 C101 O101 104(3) . . ?
C102 C101 H10A 110.8 . . ?
O101 C101 H10A 111.0 . . ?
C102 C101 H10B 111.0 . . ?
O101 C101 H10B 111.0 . . ?
H10A C101 H10B 109.0 . . ?
C101 C102 C103 107(2) . . ?
C101 C102 H10C 110.2 . . ?
C103 C102 H10C 110.1 . . ?
C101 C102 H10D 110.3 . . ?
C103 C102 H10D 110.3 . . ?
H10C C102 H10D 108.5 . . ?
C104 C103 C102 106(3) . . ?
C104 C103 H10E 110.5 . . ?
C102 C103 H10E 110.4 . . ?
C104 C103 H10F 110.4 . . ?
C102 C103 H10F 110.5 . . ?
H10E C103 H10F 108.6 . . ?
C103 C104 O101 101(3) . . ?
C103 C104 H10G 111.7 . . ?
O101 C104 H10G 111.6 . . ?
C103 C104 H10H 111.6 . . ?
O101 C104 H10H 111.6 . . ?
H10G C104 H10H 109.4 . . ?
C111 O111 C114 104(4) . . ?
O111 C111 C112 107(3) . . ?
O111 C111 H11A 110.5 . . ?
C112 C111 H11A 110.3 . . ?
O111 C111 H11B 110.2 . . ?
C112 C111 H11B 110.3 . . ?
H11A C111 H11B 108.6 . . ?
C113 C112 C111 103.8(17) . . ?
C113 C112 H11C 111.0 . . ?
C111 C112 H11C 111.0 . . ?
C113 C112 H11D 111.1 . . ?
C111 C112 H11D 111.0 . . ?
H11C C112 H11D 109.0 . . ?
C114 C113 C112 107.7(18) . . ?
C114 C113 H11E 110.0 . . ?
C112 C113 H11E 110.2 . . ?
C114 C113 H11F 110.3 . . ?
C112 C113 H11F 110.1 . . ?
H11E C113 H11F 108.5 . . ?
C113 C114 O111 108(3) . . ?
C113 C114 H11G 110.0 . . ?
O111 C114 H11G 110.1 . . ?
C113 C114 H11H 110.3 . . ?
O111 C114 H11H 110.2 . . ?
H11G C114 H11H 108.5 . . ?
C121 O121 C124 106(4) . . ?
C122 C121 O121 108(3) . . ?
C122 C121 H12A 109.9 . . ?
O121 C121 H12A 110.0 . . ?
C122 C121 H12B 110.2 . . ?
O121 C121 H12B 110.0 . . ?
H12A C121 H12B 108.4 . . ?
C121 C122 C123 106(3) . . ?
C121 C122 H12C 110.4 . . ?
C123 C122 H12C 110.5 . . ?
C121 C122 H12D 110.7 . . ?
C123 C122 H12D 110.4 . . ?
H12C C122 H12D 108.7 . . ?
C124 C123 C122 106(2) . . ?
C124 C123 H12E 110.6 . . ?
C122 C123 H12E 110.6 . . ?
C124 C123 H12F 110.4 . . ?
C122 C123 H12F 110.5 . . ?
H12E C123 H12F 108.7 . . ?
C123 C124 O121 108(3) . . ?
C123 C124 H12G 110.2 . . ?
O121 C124 H12G 110.1 . . ?
C123 C124 H12H 110.0 . . ?
O121 C124 H12H 110.2 . . ?
H12G C124 H12H 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pd1 P1 C7 41.6(7) . . . . ?
N2 Pd1 P1 C7 170(4) . . . . ?
P2 Pd1 P1 C7 -131.3(7) . . . . ?
N1 Pd1 P1 C1 -78.3(6) . . . . ?
N2 Pd1 P1 C1 51(4) . . . . ?
P2 Pd1 P1 C1 108.8(5) . . . . ?
N1 Pd1 P1 C13 163.2(6) . . . . ?
N2 Pd1 P1 C13 -68(4) . . . . ?
P2 Pd1 P1 C13 -9.7(5) . . . . ?
N1 Pd1 P2 C15 71(3) . . . . ?
N2 Pd1 P2 C15 -33.3(6) . . . . ?
P1 Pd1 P2 C15 151.4(5) . . . . ?
N1 Pd1 P2 C21 -167(3) . . . . ?
N2 Pd1 P2 C21 89.4(6) . . . . ?
P1 Pd1 P2 C21 -85.8(5) . . . . ?
N1 Pd1 P2 C14 -49(3) . . . . ?
N2 Pd1 P2 C14 -153.4(6) . . . . ?
P1 Pd1 P2 C14 31.4(5) . . . . ?
C7 P1 C1 C2 -124.5(13) . . . . ?
C13 P1 C1 C2 119.6(13) . . . . ?
Pd1 P1 C1 C2 0.4(14) . . . . ?
C7 P1 C1 C6 56.3(14) . . . . ?
C13 P1 C1 C6 -59.6(14) . . . . ?
Pd1 P1 C1 C6 -178.8(11) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
P1 C1 C2 C3 -178.1(12) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 C1 0(3) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
P1 C1 C6 C5 178.9(14) . . . . ?
C1 P1 C7 C12 -143.0(12) . . . . ?
C13 P1 C7 C12 -27.9(14) . . . . ?
Pd1 P1 C7 C12 93.6(12) . . . . ?
C1 P1 C7 C8 39.9(15) . . . . ?
C13 P1 C7 C8 155.1(13) . . . . ?
Pd1 P1 C7 C8 -83.4(13) . . . . ?
C12 C7 C8 C9 0(3) . . . . ?
P1 C7 C8 C9 176.9(16) . . . . ?
C7 C8 C9 C10 3(3) . . . . ?
C8 C9 C10 C11 -4(4) . . . . ?
C9 C10 C11 C12 4(4) . . . . ?
C8 C7 C12 C11 0(2) . . . . ?
P1 C7 C12 C11 -177.4(13) . . . . ?
C10 C11 C12 C7 -1(3) . . . . ?
C7 P1 C13 C14 105.3(10) . . . . ?
C1 P1 C13 C14 -140.8(10) . . . . ?
Pd1 P1 C13 C14 -19.7(10) . . . . ?
P1 C13 C14 P2 45.8(11) . . . . ?
C15 P2 C14 C13 -175.4(9) . . . . ?
C21 P2 C14 C13 69.6(11) . . . . ?
Pd1 P2 C14 C13 -52.6(10) . . . . ?
C21 P2 C15 C16 142.4(12) . . . . ?
C14 P2 C15 C16 26.9(14) . . . . ?
Pd1 P2 C15 C16 -90.5(12) . . . . ?
C21 P2 C15 C20 -44.4(13) . . . . ?
C14 P2 C15 C20 -159.9(11) . . . . ?
Pd1 P2 C15 C20 82.8(12) . . . . ?
C20 C15 C16 C17 -1(2) . . . . ?
P2 C15 C16 C17 172.4(11) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C18 C19 C20 C15 -4(2) . . . . ?
C16 C15 C20 C19 3(2) . . . . ?
P2 C15 C20 C19 -170.6(12) . . . . ?
C15 P2 C21 C26 114.3(12) . . . . ?
C14 P2 C21 C26 -128.5(12) . . . . ?
Pd1 P2 C21 C26 -12.4(13) . . . . ?
C15 P2 C21 C22 -62.1(12) . . . . ?
C14 P2 C21 C22 55.2(12) . . . . ?
Pd1 P2 C21 C22 171.2(9) . . . . ?
C26 C21 C22 C23 4(2) . . . . ?
P2 C21 C22 C23 -179.8(11) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C22 C21 C26 C25 -2(2) . . . . ?
P2 C21 C26 C25 -178.7(11) . . . . ?
C24 C25 C26 C21 0(2) . . . . ?
N1 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C27 C28 C29 N3 175.9(14) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
N3 C29 C30 C31 -174.6(15) . . . . ?
C29 C30 C31 N1 -2(3) . . . . ?
C30 C29 N3 C33 -126.7(17) . . . . ?
C28 C29 N3 C33 57(2) . . . . ?
C30 C29 N3 C34 61(2) . . . . ?
C28 C29 N3 C34 -116.0(17) . . . . ?
C34 N3 C33 O1 -175.4(16) . . . . ?
C29 N3 C33 O1 12(2) . . . . ?
C34 N3 C33 C38 4(2) . . . . ?
C29 N3 C33 C38 -168.2(15) . . . . ?
C33 N3 C34 O2 -179.2(16) . . . . ?
C29 N3 C34 O2 -7(2) . . . . ?
C33 N3 C34 C36 -4(2) . . . . ?
C29 N3 C34 C36 168.5(16) . . . . ?
C39 C35 C36 C37 0(3) 3_765 . . . ?
C39 C35 C36 C34 179.2(17) 3_765 . . . ?
O2 C34 C36 C35 -4(3) . . . . ?
N3 C34 C36 C35 -179.1(16) . . . . ?
O2 C34 C36 C37 175.1(18) . . . . ?
N3 C34 C36 C37 0(3) . . . . ?
C35 C36 C37 C37 -1(3) . . . 3_765 ?
C34 C36 C37 C37 -179(2) . . . 3_765 ?
C35 C36 C37 C38 -177.8(16) . . . . ?
C34 C36 C37 C38 3(3) . . . . ?
C37 C37 C38 C39 5(3) 3_765 . . . ?
C36 C37 C38 C39 -178.1(17) . . . . ?
C37 C37 C38 C33 -179.9(19) 3_765 . . . ?
C36 C37 C38 C33 -3(3) . . . . ?
O1 C33 C38 C39 -6(3) . . . . ?
N3 C33 C38 C39 174.2(16) . . . . ?
O1 C33 C38 C37 178.6(17) . . . . ?
N3 C33 C38 C37 -1(2) . . . . ?
C37 C38 C39 C35 -5(3) . . . 3_765 ?
C33 C38 C39 C35 -179.8(17) . . . 3_765 ?
N2 C40 C42 C44 -3(2) . . . . ?
N2 C41 C43 C44 0(3) . . . . ?
C41 C43 C44 C42 -3(2) . . . . ?
C41 C43 C44 N4 -179.2(14) . . . . ?
C40 C42 C44 C43 4(2) . . . . ?
C40 C42 C44 N4 -179.6(12) . . . . ?
C43 C44 N4 C47 -108.8(16) . . . . ?
C42 C44 N4 C47 74.5(16) . . . . ?
C43 C44 N4 C46 72.8(18) . . . . ?
C42 C44 N4 C46 -103.9(14) . . . . ?
C47 N4 C46 O4 -175.7(13) . . . . ?
C44 N4 C46 O4 2.6(19) . . . . ?
C47 N4 C46 C49 8(2) . . . . ?
C44 N4 C46 C49 -173.4(12) . . . . ?
C46 N4 C47 O3 173.0(13) . . . . ?
C44 N4 C47 O3 -5(2) . . . . ?
C46 N4 C47 C51 -10(2) . . . . ?
C44 N4 C47 C51 171.9(12) . . . . ?
C52 C48 C49 C50 3(2) 3_655 . . . ?
C52 C48 C49 C46 -179.3(12) 3_655 . . . ?
O4 C46 C49 C48 2(2) . . . . ?
N4 C46 C49 C48 178.1(12) . . . . ?
O4 C46 C49 C50 -179.8(13) . . . . ?
N4 C46 C49 C50 -4.0(19) . . . . ?
C48 C49 C50 C50 -4(2) . . . 3_655 ?
C46 C49 C50 C50 178.5(15) . . . 3_655 ?
C48 C49 C50 C51 180.0(13) . . . . ?
C46 C49 C50 C51 2(2) . . . . ?
C49 C50 C51 C52 179.0(13) . . . . ?
C50 C50 C51 C52 2(2) 3_655 . . . ?
C49 C50 C51 C47 -3(2) . . . . ?
C50 C50 C51 C47 -180.0(14) 3_655 . . . ?
O3 C47 C51 C52 2(2) . . . . ?
N4 C47 C51 C52 -175.6(13) . . . . ?
O3 C47 C51 C50 -176.1(13) . . . . ?
N4 C47 C51 C50 6.8(18) . . . . ?
C50 C51 C52 C48 -2(2) . . . 3_655 ?
C47 C51 C52 C48 -179.2(13) . . . 3_655 ?
C28 C27 N1 C31 0(2) . . . . ?
C28 C27 N1 Pd1 -168.5(13) . . . . ?
C30 C31 N1 C27 2(2) . . . . ?
C30 C31 N1 Pd1 167.8(12) . . . . ?
N2 Pd1 N1 C27 100.2(10) . . . . ?
P2 Pd1 N1 C27 -4(3) . . . . ?
P1 Pd1 N1 C27 -84.2(10) . . . . ?
N2 Pd1 N1 C31 -66.0(13) . . . . ?
P2 Pd1 N1 C31 -170(2) . . . . ?
P1 Pd1 N1 C31 109.6(12) . . . . ?
C42 C40 N2 C41 0(2) . . . . ?
C42 C40 N2 Pd1 -175.7(10) . . . . ?
C43 C41 N2 C40 1(2) . . . . ?
C43 C41 N2 Pd1 177.5(13) . . . . ?
N1 Pd1 N2 C40 -93.0(11) . . . . ?
P2 Pd1 N2 C40 80.1(11) . . . . ?
P1 Pd1 N2 C40 138(3) . . . . ?
N1 Pd1 N2 C41 91.1(11) . . . . ?
P2 Pd1 N2 C41 -95.9(10) . . . . ?
P1 Pd1 N2 C41 -38(4) . . . . ?
O63 S61 C61 F61 -59.1(19) . . . . ?
O61 S61 C61 F61 60(2) . . . . ?
O62 S61 C61 F61 -179.3(17) . . . . ?
O63 S61 C61 F62 174.2(16) . . . . ?
O61 S61 C61 F62 -66.5(19) . . . . ?
O62 S61 C61 F62 54.0(19) . . . . ?
O63 S61 C61 F63 59(2) . . . . ?
O61 S61 C61 F63 178.2(17) . . . . ?
O62 S61 C61 F63 -61(2) . . . . ?
O67 S65 C65 F66 64.2(14) . . . . ?
O66 S65 C65 F66 -176.0(11) . . . . ?
O65 S65 C65 F66 -56.8(15) . . . . ?
O67 S65 C65 F67 -54.8(16) . . . . ?
O66 S65 C65 F67 65.0(15) . . . . ?
O65 S65 C65 F67 -175.8(14) . . . . ?
O67 S65 C65 F65 -172.9(14) . . . . ?
O66 S65 C65 F65 -53.0(16) . . . . ?
O65 S65 C65 F65 66.2(17) . . . . ?
C84 O81 C81 C82 4(5) . . . . ?
O81 C81 C82 C83 5(5) . . . . ?
C81 C82 C83 C84 -12(5) . . . . ?
C81 O81 C84 C83 -12(5) . . . . ?
C82 C83 C84 O81 15(5) . . . . ?
C94 O91 C91 C92 5(9) . . . . ?
O91 C91 C92 C93 20(7) . . . . ?
C91 C92 C93 C94 -35(3) . . . . ?
C91 O91 C94 C93 -29(8) . . . . ?
C92 C93 C94 O91 40(5) . . . . ?
C104 O101 C101 C102 -14(7) . . . . ?
O101 C101 C102 C103 -8(9) . . . . ?
C101 C102 C103 C104 27(10) . . . . ?
C102 C103 C104 O101 -34(8) . . . . ?
C101 O101 C104 C103 29(6) . . . . ?
C114 O111 C111 C112 29(6) . . . . ?
O111 C111 C112 C113 -30(5) . . . . ?
C111 C112 C113 C114 20(7) . . . . ?
C112 C113 C114 O111 -3(9) . . . . ?
C111 O111 C114 C113 -16(8) . . . . ?
C124 O121 C121 C122 4(14) . . . . ?
O121 C121 C122 C123 -17(14) . . . . ?
C121 C122 C123 C124 24(13) . . . . ?
C122 C123 C124 O121 -21(12) . . . . ?
C121 O121 C124 C123 11(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        19.21
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.545
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.115