#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:59:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178543 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/49/4064993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4064993
loop_
_publ_author_name
'Zhou, Xiaoyuan'
'Jordan, Richard F.'
_publ_section_title
;
 Synthesis,cis/transIsomerization, and Reactivity of Palladium Alkyl
 Complexes That Contain a Chelating N-Heterocyclic-Carbene Sulfonate
 Ligand
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4632
_journal_paper_doi               10.1021/om200482a
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C50 H44 B F15 N3 O3 Pd S'
_chemical_formula_weight         1169.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.533(4)
_cell_angle_beta                 92.003(4)
_cell_angle_gamma                101.246(4)
_cell_formula_units_Z            2
_cell_length_a                   11.965(3)
_cell_length_b                   13.617(3)
_cell_length_c                   16.465(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2412.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28387
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.9009
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                8735
_reflns_number_total             11314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200482a_si_002.cif
_cod_data_source_block           5
_cod_database_code               4064993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.0759(3) 0.5904(3) 0.2332(2) 0.0243(7) Uani 1 1 d .
C1 C 0.4411(3) 0.3019(3) 0.3603(2) 0.0362(8) Uani 1 1 d .
H1A H 0.4486 0.3168 0.4236 0.054 Uiso 1 1 calc R
H1B H 0.5151 0.3303 0.3444 0.054 Uiso 1 1 calc R
H1C H 0.4173 0.2230 0.3257 0.054 Uiso 1 1 calc R
C2 C 0.2266(2) 0.3312(2) 0.41395(18) 0.0239(6) Uani 1 1 d .
C3 C 0.1134(3) 0.2314(2) 0.48324(19) 0.0300(7) Uani 1 1 d .
H3A H 0.1534 0.2141 0.5280 0.036 Uiso 1 1 calc R
H3B H 0.0385 0.1787 0.4598 0.036 Uiso 1 1 calc R
C4 C 0.0988(3) 0.3470(2) 0.5215(2) 0.0332(7) Uani 1 1 d .
H4A H 0.0205 0.3511 0.5036 0.040 Uiso 1 1 calc R
H4B H 0.1141 0.3791 0.5869 0.040 Uiso 1 1 calc R
C5 C 0.2015(3) 0.1283(2) 0.34703(19) 0.0260(6) Uani 1 1 d .
C6 C 0.1424(3) 0.0859(2) 0.26055(19) 0.0289(7) Uani 1 1 d .
C7 C 0.1562(3) -0.0166(3) 0.2027(2) 0.0352(8) Uani 1 1 d .
H7 H 0.1187 -0.0476 0.1438 0.042 Uiso 1 1 calc R
C8 C 0.2228(3) -0.0738(3) 0.2291(2) 0.0393(8) Uani 1 1 d .
H8 H 0.2299 -0.1435 0.1886 0.047 Uiso 1 1 calc R
C9 C 0.2789(3) -0.0300(3) 0.3137(2) 0.0346(7) Uani 1 1 d .
H9 H 0.3243 -0.0702 0.3311 0.042 Uiso 1 1 calc R
C10 C 0.2705(3) 0.0719(2) 0.3744(2) 0.0286(7) Uani 1 1 d .
C11 C 0.0691(3) 0.1463(3) 0.2290(2) 0.0318(7) Uani 1 1 d .
H11 H 0.1133 0.2234 0.2478 0.038 Uiso 1 1 calc R
C12 C 0.0407(3) 0.0981(3) 0.1288(2) 0.0502(10) Uani 1 1 d .
H12A H 0.1116 0.0911 0.1012 0.075 Uiso 1 1 calc R
H12B H 0.0036 0.1463 0.1113 0.075 Uiso 1 1 calc R
H12C H -0.0112 0.0260 0.1094 0.075 Uiso 1 1 calc R
C13 C -0.0440(3) 0.1491(3) 0.2696(3) 0.0480(9) Uani 1 1 d .
H13A H -0.0901 0.0745 0.2509 0.072 Uiso 1 1 calc R
H13B H -0.0865 0.1920 0.2496 0.072 Uiso 1 1 calc R
H13C H -0.0278 0.1826 0.3344 0.072 Uiso 1 1 calc R
C14 C 0.3359(3) 0.1151(3) 0.4664(2) 0.0318(7) Uani 1 1 d .
H14 H 0.3297 0.1924 0.4985 0.038 Uiso 1 1 calc R
C15 C 0.4641(3) 0.1142(3) 0.4638(2) 0.0367(8) Uani 1 1 d .
H15A H 0.4727 0.0386 0.4369 0.055 Uiso 1 1 calc R
H15B H 0.5040 0.1493 0.5243 0.055 Uiso 1 1 calc R
H15C H 0.4972 0.1540 0.4286 0.055 Uiso 1 1 calc R
C16 C 0.2834(3) 0.0495(3) 0.5196(2) 0.0393(8) Uani 1 1 d .
H16A H 0.2016 0.0495 0.5210 0.059 Uiso 1 1 calc R
H16B H 0.3228 0.0830 0.5802 0.059 Uiso 1 1 calc R
H16C H 0.2925 -0.0258 0.4912 0.059 Uiso 1 1 calc R
C17 C 0.2089(2) 0.5183(2) 0.51383(18) 0.0231(6) Uani 1 1 d .
C18 C 0.2506(2) 0.5774(2) 0.60230(19) 0.0262(6) Uani 1 1 d .
H18 H 0.2666 0.5400 0.6381 0.031 Uiso 1 1 calc R
C19 C 0.2692(2) 0.6901(2) 0.63951(19) 0.0289(7) Uani 1 1 d .
H19 H 0.2965 0.7291 0.7007 0.035 Uiso 1 1 calc R
C20 C 0.2486(2) 0.7459(2) 0.58846(19) 0.0278(7) Uani 1 1 d .
H20 H 0.2628 0.8234 0.6138 0.033 Uiso 1 1 calc R
C21 C 0.2066(2) 0.6880(2) 0.49962(19) 0.0262(6) Uani 1 1 d .
H21 H 0.1924 0.7260 0.4639 0.031 Uiso 1 1 calc R
C22 C 0.1854(2) 0.5750(2) 0.46260(18) 0.0234(6) Uani 1 1 d .
C23 C 0.2017(2) 0.6346(2) 0.20803(19) 0.0242(6) Uani 1 1 d .
C24 C 0.3051(3) 0.6797(2) 0.26211(19) 0.0263(6) Uani 1 1 d .
C25 C 0.4079(3) 0.7175(2) 0.2356(2) 0.0296(7) Uani 1 1 d .
C26 C 0.4101(3) 0.7084(3) 0.1497(2) 0.0308(7) Uani 1 1 d .
C27 C 0.3089(3) 0.6656(3) 0.09271(19) 0.0304(7) Uani 1 1 d .
C28 C 0.2094(3) 0.6327(2) 0.12280(19) 0.0272(7) Uani 1 1 d .
C29 C -0.0011(2) 0.6815(2) 0.24193(19) 0.0251(6) Uani 1 1 d .
C30 C 0.0207(3) 0.7810(2) 0.31432(19) 0.0269(6) Uani 1 1 d .
C31 C -0.0413(3) 0.8603(2) 0.3275(2) 0.0301(7) Uani 1 1 d .
C32 C -0.1309(3) 0.8420(3) 0.2650(2) 0.0326(7) Uani 1 1 d .
C33 C -0.1548(3) 0.7466(3) 0.1902(2) 0.0314(7) Uani 1 1 d .
C34 C -0.0902(3) 0.6699(2) 0.17987(19) 0.0280(7) Uani 1 1 d .
C35 C 0.0085(2) 0.4664(2) 0.16716(18) 0.0246(6) Uani 1 1 d .
C36 C 0.0512(3) 0.3922(2) 0.09868(19) 0.0287(7) Uani 1 1 d .
C37 C -0.0134(3) 0.2898(3) 0.0444(2) 0.0321(7) Uani 1 1 d .
C38 C -0.1234(3) 0.2562(2) 0.0595(2) 0.0339(7) Uani 1 1 d .
C39 C -0.1681(3) 0.3249(3) 0.1290(2) 0.0326(7) Uani 1 1 d .
C40 C -0.1028(3) 0.4269(2) 0.17961(19) 0.0270(7) Uani 1 1 d .
C41 C 0.4121(3) 0.3662(3) 0.1618(2) 0.0356(8) Uani 1 1 d .
C42 C 0.4811(3) 0.3993(3) 0.1072(2) 0.0485(10) Uani 1 1 d .
H42 H 0.4672 0.3589 0.0448 0.058 Uiso 1 1 calc R
C43 C 0.5696(3) 0.4899(3) 0.1423(3) 0.0497(10) Uani 1 1 d .
H43 H 0.6176 0.5119 0.1047 0.060 Uiso 1 1 calc R
C44 C 0.5881(3) 0.5487(3) 0.2325(3) 0.0423(9) Uani 1 1 d .
H44 H 0.6489 0.6118 0.2581 0.051 Uiso 1 1 calc R
C45 C 0.5165(3) 0.5142(3) 0.2857(2) 0.0324(7) Uani 1 1 d .
C46 C 0.3160(3) 0.2675(3) 0.1269(2) 0.0408(8) Uani 1 1 d .
H46A H 0.3277 0.2172 0.1541 0.061 Uiso 1 1 calc R
H46B H 0.3138 0.2314 0.0625 0.061 Uiso 1 1 calc R
H46C H 0.2432 0.2891 0.1411 0.061 Uiso 1 1 calc R
C47 C 0.5311(3) 0.5782(3) 0.3844(2) 0.0395(8) Uani 1 1 d .
H47A H 0.4616 0.6049 0.4019 0.059 Uiso 1 1 calc R
H47B H 0.5970 0.6404 0.4009 0.059 Uiso 1 1 calc R
H47C H 0.5441 0.5311 0.4145 0.059 Uiso 1 1 calc R
C48 C 0.5317(5) -0.0100(4) 0.0381(3) 0.0912(17) Uani 1 1 d .
H48A H 0.5091 -0.0886 0.0264 0.109 Uiso 1 1 calc R
H48B H 0.6155 0.0080 0.0359 0.109 Uiso 1 1 calc R
C49 C 0.5073(5) 0.0545(5) 0.1293(3) 0.108(2) Uani 1 1 d .
H49A H 0.4232 0.0404 0.1310 0.130 Uiso 1 1 calc R
H49B H 0.5353 0.1332 0.1433 0.130 Uiso 1 1 calc R
C50 C 0.5672(5) 0.0247(4) 0.2038(3) 0.0982(19) Uani 1 1 d .
H50A H 0.5261 -0.0472 0.1995 0.147 Uiso 1 1 calc R
H50B H 0.5643 0.0798 0.2627 0.147 Uiso 1 1 calc R
H50C H 0.6474 0.0233 0.1943 0.147 Uiso 1 1 calc R
F1 F 0.31225(14) 0.69223(14) 0.34768(10) 0.0319(4) Uani 1 1 d .
F2 F 0.50363(14) 0.76281(14) 0.29309(11) 0.0358(4) Uani 1 1 d .
F3 F 0.50901(15) 0.74069(16) 0.12189(12) 0.0414(5) Uani 1 1 d .
F4 F 0.31072(16) 0.65901(16) 0.00938(11) 0.0417(5) Uani 1 1 d .
F5 F 0.11255(15) 0.59618(14) 0.06524(11) 0.0324(4) Uani 1 1 d .
F6 F 0.10844(15) 0.80551(13) 0.37825(11) 0.0327(4) Uani 1 1 d .
F7 F -0.01439(16) 0.95417(14) 0.39957(12) 0.0393(5) Uani 1 1 d .
F8 F -0.19397(16) 0.91708(15) 0.27664(13) 0.0445(5) Uani 1 1 d .
F9 F -0.24175(15) 0.72830(16) 0.12856(12) 0.0420(5) Uani 1 1 d .
F10 F -0.12098(15) 0.57894(14) 0.10474(11) 0.0358(4) Uani 1 1 d .
F11 F 0.15997(15) 0.41504(13) 0.08097(11) 0.0334(4) Uani 1 1 d .
F12 F 0.03247(17) 0.22209(14) -0.02247(12) 0.0427(5) Uani 1 1 d .
F13 F -0.18710(17) 0.15654(15) 0.00756(12) 0.0461(5) Uani 1 1 d .
F14 F -0.27605(16) 0.29274(15) 0.14518(11) 0.0395(5) Uani 1 1 d .
F15 F -0.15388(14) 0.49201(14) 0.24451(11) 0.0306(4) Uani 1 1 d .
N2 N 0.1845(2) 0.23032(19) 0.41096(15) 0.0257(5) Uani 1 1 d .
N3 N 0.1857(2) 0.40197(19) 0.48223(15) 0.0235(5) Uani 1 1 d .
N4 N 0.4304(2) 0.4239(2) 0.25096(16) 0.0285(6) Uani 1 1 d .
O16 O 0.01897(16) 0.42408(15) 0.35304(12) 0.0258(4) Uani 1 1 d .
O17 O 0.08653(16) 0.59096(15) 0.32863(12) 0.0230(4) Uani 1 1 d .
O18 O 0.20240(16) 0.45647(15) 0.29491(12) 0.0248(4) Uani 1 1 d .
Pd1 Pd 0.323108(19) 0.374905(18) 0.333722(14) 0.02291(7) Uani 1 1 d .
S1 S 0.11824(6) 0.50132(6) 0.35158(5) 0.02248(15) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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'
Pd Pd -0.9988 1.0072 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O17 B1 C23 110.9(2) .
O17 B1 C35 106.1(2) .
C23 B1 C35 115.7(2) .
O17 B1 C29 103.6(2) .
C23 B1 C29 107.5(2) .
C35 B1 C29 112.5(2) .
N3 C2 N2 107.2(2) .
N3 C2 Pd1 123.7(2) .
N2 C2 Pd1 129.0(2) .
N2 C3 C4 102.6(2) .
N3 C4 C3 102.5(2) .
C6 C5 C10 122.4(3) .
C6 C5 N2 118.7(3) .
C10 C5 N2 118.7(3) .
C7 C6 C5 116.4(3) .
C7 C6 C11 120.2(3) .
C5 C6 C11 123.3(3) .
C8 C7 C6 121.8(3) .
C9 C8 C7 120.1(3) .
C8 C9 C10 121.4(3) .
C9 C10 C5 117.9(3) .
C9 C10 C14 118.2(3) .
C5 C10 C14 123.9(3) .
C6 C11 C12 112.7(3) .
C6 C11 C13 112.5(3) .
C12 C11 C13 108.0(3) .
C10 C14 C15 112.4(3) .
C10 C14 C16 111.2(3) .
C15 C14 C16 109.3(3) .
C18 C17 C22 118.4(3) .
C18 C17 N3 117.2(3) .
C22 C17 N3 124.2(2) .
C17 C18 C19 121.0(3) .
C20 C19 C18 120.4(3) .
C21 C20 C19 119.3(3) .
C20 C21 C22 120.4(3) .
C21 C22 C17 120.4(3) .
C21 C22 S1 119.8(2) .
C17 C22 S1 119.7(2) .
C24 C23 C28 113.1(3) .
C24 C23 B1 128.3(3) .
C28 C23 B1 118.6(3) .
F1 C24 C25 114.6(3) .
F1 C24 C23 121.0(3) .
C25 C24 C23 124.4(3) .
F2 C25 C26 120.2(3) .
F2 C25 C24 120.5(3) .
C26 C25 C24 119.3(3) .
F3 C26 C25 120.3(3) .
F3 C26 C27 120.7(3) .
C25 C26 C27 119.0(3) .
F4 C27 C28 121.6(3) .
F4 C27 C26 119.0(3) .
C28 C27 C26 119.4(3) .
F5 C28 C27 116.7(3) .
F5 C28 C23 118.7(3) .
C27 C28 C23 124.6(3) .
C30 C29 C34 113.3(3) .
C30 C29 B1 121.2(3) .
C34 C29 B1 125.5(3) .
F6 C30 C31 115.6(3) .
F6 C30 C29 119.7(3) .
C31 C30 C29 124.7(3) .
F7 C31 C32 120.2(3) .
F7 C31 C30 120.8(3) .
C32 C31 C30 119.0(3) .
F8 C32 C33 120.3(3) .
F8 C32 C31 120.4(3) .
C33 C32 C31 119.3(3) .
F9 C33 C32 119.7(3) .
F9 C33 C34 120.7(3) .
C32 C33 C34 119.5(3) .
F10 C34 C33 115.0(3) .
F10 C34 C29 120.9(3) .
C33 C34 C29 124.0(3) .
C40 C35 C36 114.1(3) .
C40 C35 B1 119.0(3) .
C36 C35 B1 126.9(3) .
F11 C36 C37 115.3(3) .
F11 C36 C35 121.8(3) .
C37 C36 C35 122.9(3) .
F12 C37 C38 119.9(3) .
F12 C37 C36 120.1(3) .
C38 C37 C36 120.0(3) .
F13 C38 C39 120.0(3) .
F13 C38 C37 120.7(3) .
C39 C38 C37 119.3(3) .
F14 C39 C38 120.1(3) .
F14 C39 C40 120.9(3) .
C38 C39 C40 119.0(3) .
F15 C40 C39 116.0(3) .
F15 C40 C35 119.5(3) .
C39 C40 C35 124.5(3) .
N4 C41 C42 120.4(3) .
N4 C41 C46 117.2(3) .
C42 C41 C46 122.4(3) .
C43 C42 C41 120.4(3) .
C42 C43 C44 119.4(3) .
C43 C44 C45 118.9(3) .
N4 C45 C44 121.6(3) .
N4 C45 C47 117.7(3) .
C44 C45 C47 120.7(3) .
C49 C48 C48 114.6(6) 2_655
C48 C49 C50 112.5(4) .
C2 N2 C5 127.2(2) .
C2 N2 C3 112.6(2) .
C5 N2 C3 120.2(2) .
C2 N3 C17 128.3(2) .
C2 N3 C4 112.9(2) .
C17 N3 C4 118.5(2) .
C41 N4 C45 119.3(3) .
C41 N4 Pd1 120.2(2) .
C45 N4 Pd1 120.4(2) .
S1 O17 B1 125.24(17) .
S1 O18 Pd1 122.10(11) .
C2 Pd1 C1 89.52(12) .
C2 Pd1 N4 178.30(11) .
C1 Pd1 N4 89.52(11) .
C2 Pd1 O18 95.58(9) .
C1 Pd1 O18 174.81(11) .
N4 Pd1 O18 85.40(8) .
O16 S1 O18 116.17(12) .
O16 S1 O17 112.06(12) .
O18 S1 O17 108.75(11) .
O16 S1 C22 107.48(12) .
O18 S1 C22 109.40(12) .
O17 S1 C22 102.01(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O17 1.569(4) .
B1 C23 1.637(4) .
B1 C35 1.638(4) .
B1 C29 1.653(4) .
C1 Pd1 2.002(3) .
C2 N3 1.350(3) .
C2 N2 1.349(4) .
C2 Pd1 1.968(3) .
C3 N2 1.484(4) .
C3 C4 1.504(4) .
C4 N3 1.475(4) .
C5 C6 1.414(4) .
C5 C10 1.401(4) .
C5 N2 1.443(4) .
C6 C7 1.402(4) .
C6 C11 1.514(4) .
C7 C8 1.380(4) .
C8 C9 1.375(4) .
C9 C10 1.389(4) .
C10 C14 1.520(4) .
C11 C12 1.521(4) .
C11 C13 1.531(4) .
C14 C15 1.538(4) .
C14 C16 1.542(4) .
C17 C18 1.383(4) .
C17 C22 1.398(4) .
C17 N3 1.429(4) .
C18 C19 1.384(4) .
C19 C20 1.377(4) .
C20 C21 1.387(4) .
C21 C22 1.386(4) .
C22 S1 1.781(3) .
C23 C24 1.382(4) .
C23 C28 1.400(4) .
C24 F1 1.350(3) .
C24 C25 1.389(4) .
C25 F2 1.338(3) .
C25 C26 1.373(4) .
C26 F3 1.339(3) .
C26 C27 1.383(4) .
C27 F4 1.342(3) .
C27 C28 1.367(4) .
C28 F5 1.351(3) .
C29 C30 1.388(4) .
C29 C34 1.393(4) .
C30 F6 1.356(3) .
C30 C31 1.380(4) .
C31 F7 1.341(3) .
C31 C32 1.375(4) .
C32 F8 1.347(3) .
C32 C33 1.375(4) .
C33 F9 1.344(3) .
C33 C34 1.380(4) .
C34 F10 1.348(3) .
C35 C40 1.389(4) .
C35 C36 1.387(4) .
C36 F11 1.346(3) .
C36 C37 1.385(4) .
C37 F12 1.352(3) .
C37 C38 1.370(4) .
C38 F13 1.348(3) .
C38 C39 1.374(4) .
C39 F14 1.351(3) .
C39 C40 1.370(4) .
C40 F15 1.354(3) .
C41 N4 1.359(4) .
C41 C42 1.383(4) .
C41 C46 1.489(5) .
C42 C43 1.370(5) .
C43 C44 1.376(5) .
C44 C45 1.390(4) .
C45 N4 1.351(4) .
C45 C47 1.505(4) .
C48 C49 1.494(7) .
C48 C48 1.581(10) 2_655
C49 C50 1.618(7) .
N4 Pd1 2.106(2) .
O16 S1 1.432(2) .
O17 S1 1.5169(19) .
O18 S1 1.4582(19) .
O18 Pd1 2.1984(19) .
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
N2 C3 C4 N3 -13.8(3) .
C10 C5 C6 C7 0.1(4) .
N2 C5 C6 C7 -176.1(3) .
C10 C5 C6 C11 -178.8(3) .
N2 C5 C6 C11 4.9(4) .
C5 C6 C7 C8 0.7(5) .
C11 C6 C7 C8 179.7(3) .
C6 C7 C8 C9 -0.7(5) .
C7 C8 C9 C10 -0.2(5) .
C8 C9 C10 C5 1.0(5) .
C8 C9 C10 C14 -179.5(3) .
C6 C5 C10 C9 -0.9(4) .
N2 C5 C10 C9 175.3(3) .
C6 C5 C10 C14 179.5(3) .
N2 C5 C10 C14 -4.2(4) .
C7 C6 C11 C12 -13.8(4) .
C5 C6 C11 C12 165.1(3) .
C7 C6 C11 C13 108.6(3) .
C5 C6 C11 C13 -72.5(4) .
C9 C10 C14 C15 53.3(4) .
C5 C10 C14 C15 -127.1(3) .
C9 C10 C14 C16 -69.5(4) .
C5 C10 C14 C16 110.0(3) .
C22 C17 C18 C19 -0.3(4) .
N3 C17 C18 C19 -176.3(3) .
C17 C18 C19 C20 -1.2(4) .
C18 C19 C20 C21 1.2(4) .
C19 C20 C21 C22 0.2(4) .
C20 C21 C22 C17 -1.7(4) .
C20 C21 C22 S1 173.7(2) .
C18 C17 C22 C21 1.8(4) .
N3 C17 C22 C21 177.5(3) .
C18 C17 C22 S1 -173.7(2) .
N3 C17 C22 S1 2.0(4) .
O17 B1 C23 C24 -7.3(4) .
C35 B1 C23 C24 -128.1(3) .
C29 B1 C23 C24 105.3(3) .
O17 B1 C23 C28 175.8(2) .
C35 B1 C23 C28 54.9(4) .
C29 B1 C23 C28 -71.7(3) .
C28 C23 C24 F1 177.2(2) .
B1 C23 C24 F1 0.1(4) .
C28 C23 C24 C25 -1.5(4) .
B1 C23 C24 C25 -178.6(3) .
F1 C24 C25 F2 -0.6(4) .
C23 C24 C25 F2 178.2(3) .
F1 C24 C25 C26 179.8(3) .
C23 C24 C25 C26 -1.5(5) .
F2 C25 C26 F3 2.7(4) .
C24 C25 C26 F3 -177.7(3) .
F2 C25 C26 C27 -177.2(3) .
C24 C25 C26 C27 2.4(5) .
F3 C26 C27 F4 -1.4(4) .
C25 C26 C27 F4 178.5(3) .
F3 C26 C27 C28 179.7(3) .
C25 C26 C27 C28 -0.4(5) .
F4 C27 C28 F5 -1.7(4) .
C26 C27 C28 F5 177.1(3) .
F4 C27 C28 C23 178.3(3) .
C26 C27 C28 C23 -2.8(5) .
C24 C23 C28 F5 -176.3(2) .
B1 C23 C28 F5 1.1(4) .
C24 C23 C28 C27 3.7(4) .
B1 C23 C28 C27 -179.0(3) .
O17 B1 C29 C30 43.7(3) .
C23 B1 C29 C30 -73.7(3) .
C35 B1 C29 C30 157.8(3) .
O17 B1 C29 C34 -137.6(3) .
C23 B1 C29 C34 105.0(3) .
C35 B1 C29 C34 -23.5(4) .
C34 C29 C30 F6 -177.2(2) .
B1 C29 C30 F6 1.6(4) .
C34 C29 C30 C31 2.7(4) .
B1 C29 C30 C31 -178.5(3) .
F6 C30 C31 F7 -0.2(4) .
C29 C30 C31 F7 179.9(3) .
F6 C30 C31 C32 179.3(3) .
C29 C30 C31 C32 -0.6(5) .
F7 C31 C32 F8 -1.5(4) .
C30 C31 C32 F8 179.0(3) .
F7 C31 C32 C33 178.0(3) .
C30 C31 C32 C33 -1.5(4) .
F8 C32 C33 F9 -0.2(4) .
C31 C32 C33 F9 -179.6(3) .
F8 C32 C33 C34 -179.2(3) .
C31 C32 C33 C34 1.4(5) .
F9 C33 C34 F10 0.5(4) .
C32 C33 C34 F10 179.5(3) .
F9 C33 C34 C29 -178.0(3) .
C32 C33 C34 C29 1.0(5) .
C30 C29 C34 F10 178.7(2) .
B1 C29 C34 F10 0.0(4) .
C30 C29 C34 C33 -2.9(4) .
B1 C29 C34 C33 178.4(3) .
O17 B1 C35 C40 62.3(3) .
C23 B1 C35 C40 -174.4(2) .
C29 B1 C35 C40 -50.3(3) .
O17 B1 C35 C36 -116.3(3) .
C23 B1 C35 C36 7.1(4) .
C29 B1 C35 C36 131.2(3) .
C40 C35 C36 F11 -176.1(3) .
B1 C35 C36 F11 2.5(4) .
C40 C35 C36 C37 3.3(4) .
B1 C35 C36 C37 -178.1(3) .
F11 C36 C37 F12 -2.0(4) .
C35 C36 C37 F12 178.6(3) .
F11 C36 C37 C38 176.7(3) .
C35 C36 C37 C38 -2.7(5) .
F12 C37 C38 F13 -0.8(4) .
C36 C37 C38 F13 -179.6(3) .
F12 C37 C38 C39 178.5(3) .
C36 C37 C38 C39 -0.3(5) .
F13 C38 C39 F14 -0.2(4) .
C37 C38 C39 F14 -179.5(3) .
F13 C38 C39 C40 -178.4(3) .
C37 C38 C39 C40 2.3(5) .
F14 C39 C40 F15 -1.0(4) .
C38 C39 C40 F15 177.2(3) .
F14 C39 C40 C35 -179.7(3) .
C38 C39 C40 C35 -1.5(5) .
C36 C35 C40 F15 -179.9(2) .
B1 C35 C40 F15 1.4(4) .
C36 C35 C40 C39 -1.2(4) .
B1 C35 C40 C39 -179.9(3) .
N4 C41 C42 C43 0.7(5) .
C46 C41 C42 C43 -179.1(3) .
C41 C42 C43 C44 -0.9(6) .
C42 C43 C44 C45 0.1(5) .
C43 C44 C45 N4 0.9(5) .
C43 C44 C45 C47 -177.9(3) .
C48 C48 C49 C50 176.0(6) 2_655
N3 C2 N2 C5 177.6(3) .
Pd1 C2 N2 C5 0.5(4) .
N3 C2 N2 C3 -2.0(3) .
Pd1 C2 N2 C3 -179.2(2) .
C6 C5 N2 C2 -73.9(4) .
C10 C5 N2 C2 109.7(3) .
C6 C5 N2 C3 105.7(3) .
C10 C5 N2 C3 -70.7(4) .
C4 C3 N2 C2 10.6(3) .
C4 C3 N2 C5 -169.0(3) .
N2 C2 N3 C17 177.8(3) .
Pd1 C2 N3 C17 -4.9(4) .
N2 C2 N3 C4 -8.1(3) .
Pd1 C2 N3 C4 169.2(2) .
C18 C17 N3 C2 -124.8(3) .
C22 C17 N3 C2 59.4(4) .
C18 C17 N3 C4 61.4(3) .
C22 C17 N3 C4 -114.4(3) .
C3 C4 N3 C2 14.3(3) .
C3 C4 N3 C17 -170.9(2) .
C42 C41 N4 C45 0.3(5) .
C46 C41 N4 C45 -179.9(3) .
C42 C41 N4 Pd1 178.9(3) .
C46 C41 N4 Pd1 -1.3(4) .
C44 C45 N4 C41 -1.1(4) .
C47 C45 N4 C41 177.7(3) .
C44 C45 N4 Pd1 -179.7(2) .
C47 C45 N4 Pd1 -0.9(4) .
C23 B1 O17 S1 -83.7(3) .
C35 B1 O17 S1 42.7(3) .
C29 B1 O17 S1 161.29(18) .
N3 C2 Pd1 C1 125.6(2) .
N2 C2 Pd1 C1 -57.7(3) .
N3 C2 Pd1 N4 70(4) .
N2 C2 Pd1 N4 -114(3) .
N3 C2 Pd1 O18 -55.3(2) .
N2 C2 Pd1 O18 121.3(3) .
C41 N4 Pd1 C2 155(3) .
C45 N4 Pd1 C2 -27(4) .
C41 N4 Pd1 C1 98.8(2) .
C45 N4 Pd1 C1 -82.6(2) .
C41 N4 Pd1 O18 -80.1(2) .
C45 N4 Pd1 O18 98.4(2) .
S1 O18 Pd1 C2 25.20(15) .
S1 O18 Pd1 C1 -165.4(12) .
S1 O18 Pd1 N4 -153.40(15) .
Pd1 O18 S1 O16 -77.01(16) .
Pd1 O18 S1 O17 155.49(11) .
Pd1 O18 S1 C22 44.85(17) .
B1 O17 S1 O16 -94.0(2) .
B1 O17 S1 O18 35.8(2) .
B1 O17 S1 C22 151.3(2) .
C21 C22 S1 O16 -125.1(2) .
C17 C22 S1 O16 50.4(3) .
C21 C22 S1 O18 108.0(2) .
C17 C22 S1 O18 -76.5(2) .
C21 C22 S1 O17 -7.0(3) .
C17 C22 S1 O17 168.5(2) .
