#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101643.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_4101643
loop_
_publ_author_name
'Shen, Zhongliang'
'Jordan, Richard F.'
_publ_section_title
;
 Self-assembled tetranuclear palladium catalysts that produce high
 molecular weight linear polyethylene.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              52
_journal_page_last               53
_journal_paper_doi               10.1021/ja909473y
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C35 H43 Li N O6 P Pd S2'
_chemical_formula_weight         782.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.221(11)
_cell_length_b                   30.221(11)
_cell_length_c                   23.645(12)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      1.09
_cell_volume                     21595(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            86169
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.8615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    0.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          1.063
_refine_ls_shift/su_mean         0.089
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1097P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                4277
_reflns_number_total             7787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909473y_si_002.cif
_cod_data_source_block           zhon10s
_cod_original_cell_volume        21596(16)
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               4101643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.94943(18) 0.93678(18) 0.0700(3) 0.0734(17) Uani 1 1 d . . .
C2 C 0.94145(19) 0.9357(2) 0.1273(4) 0.090(2) Uani 1 1 d . . .
H2 H 0.9434 0.9083 0.1468 0.109 Uiso 1 1 calc R . .
C3 C 0.9306(2) 0.9739(3) 0.1574(3) 0.108(2) Uani 1 1 d . . .
H3 H 0.9265 0.9732 0.1972 0.129 Uiso 1 1 calc R . .
C4 C 0.9261(2) 1.0129(3) 0.1273(5) 0.112(3) Uani 1 1 d . . .
H4 H 0.9174 1.0390 0.1468 0.135 Uiso 1 1 calc R . .
C5 C 0.9335(2) 1.0151(2) 0.0715(4) 0.088(2) Uani 1 1 d . . .
H5 H 0.9310 1.0426 0.0521 0.106 Uiso 1 1 calc R . .
C6 C 0.94487(18) 0.97664(19) 0.0420(3) 0.0799(18) Uani 1 1 d . . .
H6 H 0.9495 0.9779 0.0023 0.096 Uiso 1 1 calc R . .
C7 C 1.02458(17) 0.89085(15) 0.0237(2) 0.0675(15) Uani 1 1 d . . .
C8 C 1.05022(15) 0.86102(14) -0.0085(2) 0.0549(13) Uani 1 1 d . . .
C9 C 1.09640(16) 0.86468(17) -0.0066(3) 0.0762(17) Uani 1 1 d . . .
H9 H 1.1140 0.8445 -0.0276 0.091 Uiso 1 1 calc R . .
C10 C 1.11701(18) 0.89736(18) 0.0255(3) 0.0780(17) Uani 1 1 d . . .
H10 H 1.1484 0.8993 0.0258 0.094 Uiso 1 1 calc R . .
C11 C 1.09259(19) 0.92648(18) 0.0564(3) 0.0840(19) Uani 1 1 d . . .
C12 C 1.04655(18) 0.92284(17) 0.0558(3) 0.0772(17) Uani 1 1 d . . .
H12 H 1.0296 0.9428 0.0780 0.093 Uiso 1 1 calc R . .
C13 C 1.11422(19) 0.96300(19) 0.0888(3) 0.096(2) Uani 1 1 d . . .
H13A H 1.1453 0.9555 0.0956 0.144 Uiso 1 1 calc R . .
H13B H 1.0991 0.9668 0.1252 0.144 Uiso 1 1 calc R . .
H13C H 1.1124 0.9905 0.0671 0.144 Uiso 1 1 calc R . .
C14 C 0.93858(18) 0.89411(16) -0.0341(3) 0.0713(17) Uani 1 1 d . . .
C15 C 0.95991(18) 0.91668(17) -0.0760(3) 0.0703(17) Uani 1 1 d . . .
H15 H 0.9902 0.9237 -0.0703 0.084 Uiso 1 1 calc R . .
C16 C 0.9405(2) 0.93015(17) -0.1267(3) 0.0783(18) Uani 1 1 d . . .
C17 C 0.8959(2) 0.92068(18) -0.1327(3) 0.0807(19) Uani 1 1 d . . .
H17 H 0.8806 0.9311 -0.1651 0.097 Uiso 1 1 calc R . .
C18 C 0.87363(19) 0.89659(18) -0.0930(3) 0.0772(18) Uani 1 1 d . . .
H18 H 0.8434 0.8896 -0.0992 0.093 Uiso 1 1 calc R . .
C19 C 0.89350(18) 0.88250(17) -0.0452(3) 0.0695(16) Uani 1 1 d . . .
C20 C 0.9663(2) 0.9519(2) -0.1722(3) 0.096(2) Uani 1 1 d . . .
H20A H 0.9464 0.9600 -0.2033 0.144 Uiso 1 1 calc R . .
H20B H 0.9889 0.9315 -0.1862 0.144 Uiso 1 1 calc R . .
H20C H 0.9805 0.9786 -0.1573 0.144 Uiso 1 1 calc R . .
C21 C 0.99977(19) 0.81171(19) 0.1135(3) 0.0879(19) Uani 1 1 d . . .
H21A H 0.9966 0.7936 0.1476 0.132 Uiso 1 1 calc R . .
H21B H 1.0166 0.8385 0.1226 0.132 Uiso 1 1 calc R . .
H21C H 1.0155 0.7948 0.0844 0.132 Uiso 1 1 calc R . .
C22 C 0.8958(2) 0.7405(2) 0.0977(3) 0.0895(19) Uani 1 1 d . . .
H22 H 0.8988 0.7411 0.0577 0.107 Uiso 1 1 calc R . .
C23 C 0.8764(2) 0.7044(2) 0.1229(4) 0.102(2) Uani 1 1 d . . .
H23 H 0.8672 0.6801 0.1002 0.123 Uiso 1 1 calc R . .
C24 C 0.8703(3) 0.7030(3) 0.1777(4) 0.116(3) Uani 1 1 d . . .
C25 C 0.8840(4) 0.7391(3) 0.2105(5) 0.181(5) Uani 1 1 d . . .
H25 H 0.8784 0.7397 0.2501 0.217 Uiso 1 1 calc R . .
C26 C 0.9059(3) 0.7743(3) 0.1842(4) 0.140(3) Uani 1 1 d . . .
H26 H 0.9173 0.7978 0.2066 0.168 Uiso 1 1 calc R . .
C27 C 0.8489(4) 0.6621(3) 0.2091(5) 0.168(4) Uani 1 1 d . . .
H27 H 0.8450 0.6717 0.2493 0.202 Uiso 1 1 calc R . .
C28 C 0.8073(5) 0.6532(4) 0.1899(8) 0.281(11) Uani 1 1 d . . .
H28A H 0.7964 0.6267 0.2102 0.338 Uiso 1 1 calc R . .
H28B H 0.8097 0.6452 0.1494 0.338 Uiso 1 1 calc R . .
C29 C 0.7745(5) 0.6870(5) 0.1949(8) 0.266(9) Uani 1 1 d . . .
H29A H 0.7847 0.7139 0.1750 0.319 Uiso 1 1 calc R . .
H29B H 0.7704 0.6945 0.2353 0.319 Uiso 1 1 calc R . .
C30 C 0.7290(10) 0.6718(8) 0.1694(11) 0.387(14) Uani 1 1 d . . .
H30A H 0.7324 0.6684 0.1280 0.464 Uiso 1 1 calc R . .
H30B H 0.7215 0.6424 0.1851 0.464 Uiso 1 1 calc R . .
C31 C 0.6898(9) 0.7041(9) 0.1812(14) 0.49(3) Uani 1 1 d . . .
H31A H 0.6740 0.6946 0.2154 0.742 Uiso 1 1 calc R . .
H31B H 0.6694 0.7039 0.1490 0.742 Uiso 1 1 calc R . .
H31C H 0.7013 0.7341 0.1867 0.742 Uiso 1 1 calc R . .
C32 C 0.8836(5) 0.6247(4) 0.2108(8) 0.204(7) Uani 1 1 d . . .
H32A H 0.8695 0.5999 0.2314 0.245 Uiso 1 1 calc R . .
H32B H 0.8872 0.6146 0.1712 0.245 Uiso 1 1 calc R . .
C33 C 0.9222(7) 0.6279(7) 0.2305(9) 0.302(13) Uani 1 1 d . . .
H33A H 0.9185 0.6375 0.2703 0.362 Uiso 1 1 calc R . .
H33B H 0.9360 0.6531 0.2104 0.362 Uiso 1 1 calc R . .
C34 C 0.9609(8) 0.5877(5) 0.2318(8) 0.291(9) Uani 1 1 d . . .
H34A H 0.9677 0.5781 0.1927 0.350 Uiso 1 1 calc R . .
H34B H 0.9496 0.5618 0.2530 0.350 Uiso 1 1 calc R . .
C35 C 1.0098(8) 0.6084(10) 0.2650(11) 0.435(17) Uani 1 1 d . . .
H35A H 1.0096 0.6002 0.3051 0.652 Uiso 1 1 calc R . .
H35B H 1.0106 0.6407 0.2615 0.652 Uiso 1 1 calc R . .
H35C H 1.0359 0.5956 0.2466 0.652 Uiso 1 1 calc R . .
Li1 Li 0.9311(3) 0.7794(2) -0.0609(5) 0.070(3) Uani 1 1 d . . .
N1 N 0.91094(16) 0.77530(17) 0.1286(3) 0.0887(16) Uani 1 1 d . . .
O1 O 1.05815(10) 0.78069(10) -0.04016(16) 0.0678(10) Uani 1 1 d . . .
O2 O 1.03517(11) 0.83406(11) -0.10886(17) 0.0674(10) Uani 1 1 d . . .
O3 O 0.98412(10) 0.81186(10) -0.03670(16) 0.0652(10) Uani 1 1 d . . .
O4 O 0.87934(11) 0.80070(11) -0.02011(17) 0.0754(11) Uani 1 1 d . . .
O5 O 0.81750(11) 0.85175(13) -0.01458(19) 0.0899(13) Uani 1 1 d . . .
O6 O 0.87402(12) 0.85262(12) 0.0558(2) 0.0842(12) Uani 1 1 d . . .
P1 P 0.96451(4) 0.88558(4) 0.03417(7) 0.0681(4) Uani 1 1 d . . .
Pd1 Pd 0.938742(14) 0.828921(14) 0.08426(2) 0.0785(2) Uani 1 1 d . . .
S1 S 1.02988(4) 0.81826(4) -0.05259(7) 0.0624(4) Uani 1 1 d . . .
S2 S 0.86337(5) 0.84422(5) -0.00239(8) 0.0766(5) 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'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'
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
C2 C1 C6 118.3(6) . . ?
C2 C1 P1 118.8(5) . . ?
C6 C1 P1 122.9(6) . . ?
C1 C2 C3 121.6(7) . . ?
C4 C3 C2 117.8(8) . . ?
C5 C4 C3 122.2(7) . . ?
C4 C5 C6 119.3(7) . . ?
C1 C6 C5 120.8(7) . . ?
C12 C7 C8 118.3(5) . . ?
C12 C7 P1 117.1(4) . . ?
C8 C7 P1 124.0(4) . . ?
C9 C8 C7 118.6(5) . . ?
C9 C8 S1 115.0(4) . . ?
C7 C8 S1 126.4(4) . . ?
C10 C9 C8 121.3(5) . . ?
C11 C10 C9 120.6(5) . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 C13 121.1(5) . . ?
C12 C11 C13 120.0(5) . . ?
C11 C12 C7 122.3(5) . . ?
C15 C14 C19 115.9(6) . . ?
C15 C14 P1 120.9(4) . . ?
C19 C14 P1 122.8(5) . . ?
C14 C15 C16 124.8(5) . . ?
C17 C16 C15 116.0(6) . . ?
C17 C16 C20 121.9(7) . . ?
C15 C16 C20 122.1(6) . . ?
C18 C17 C16 121.3(6) . . ?
C19 C18 C17 121.6(6) . . ?
C18 C19 C14 120.1(6) . . ?
C18 C19 S2 116.9(5) . . ?
C14 C19 S2 122.6(5) . . ?
N1 C22 C23 121.6(7) . . ?
C24 C23 C22 121.1(8) . . ?
C23 C24 C25 118.7(8) . . ?
C23 C24 C27 123.2(9) . . ?
C25 C24 C27 118.1(9) . . ?
C26 C25 C24 119.1(9) . . ?
N1 C26 C25 120.8(9) . . ?
C28 C27 C32 119.5(12) . . ?
C28 C27 C24 112.0(10) . . ?
C32 C27 C24 107.8(9) . . ?
C27 C28 C29 118.2(15) . . ?
C28 C29 C30 111.5(19) . . ?
C31 C30 C29 114(3) . . ?
C33 C32 C27 125.6(18) . . ?
C32 C33 C34 126(2) . . ?
C33 C34 C35 109.2(17) . . ?
O1 Li1 O4 108.9(5) 6_664 . ?
O1 Li1 O2 111.9(5) 6_664 16_755 ?
O4 Li1 O2 105.3(4) . 16_755 ?
O1 Li1 O3 105.1(4) 6_664 . ?
O4 Li1 O3 110.3(5) . . ?
O2 Li1 O3 115.4(5) 16_755 . ?
C26 N1 C22 118.5(6) . . ?
C26 N1 Pd1 123.9(5) . . ?
C22 N1 Pd1 117.5(5) . . ?
S1 O1 Li1 142.5(4) . 6_664 ?
S1 O2 Li1 144.8(3) . 11_675 ?
S1 O3 Li1 140.5(4) . . ?
S2 O4 Li1 134.7(3) . . ?
S2 O6 Pd1 115.9(2) . . ?
C14 P1 C1 100.7(3) . . ?
C14 P1 C7 107.1(3) . . ?
C1 P1 C7 103.7(2) . . ?
C14 P1 Pd1 115.62(19) . . ?
C1 P1 Pd1 108.6(2) . . ?
C7 P1 Pd1 118.99(17) . . ?
C21 Pd1 N1 89.8(2) . . ?
C21 Pd1 O6 175.4(2) . . ?
N1 Pd1 O6 92.76(18) . . ?
C21 Pd1 P1 93.46(18) . . ?
N1 Pd1 P1 176.55(17) . . ?
O6 Pd1 P1 84.11(11) . . ?
O2 S1 O3 113.3(2) . . ?
O2 S1 O1 112.7(2) . . ?
O3 S1 O1 113.9(2) . . ?
O2 S1 C8 105.5(2) . . ?
O3 S1 C8 106.1(2) . . ?
O1 S1 C8 104.3(2) . . ?
O5 S2 O6 112.4(2) . . ?
O5 S2 O4 113.8(2) . . ?
O6 S2 O4 111.1(2) . . ?
O5 S2 C19 106.0(3) . . ?
O6 S2 C19 108.3(3) . . ?
O4 S2 C19 104.6(2) . . ?
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 C2 1.376(9) . ?
C1 C6 1.381(8) . ?
C1 P1 1.822(6) . ?
C2 C3 1.395(9) . ?
C3 C4 1.383(10) . ?
C4 C5 1.340(10) . ?
C5 C6 1.399(8) . ?
C7 C12 1.397(7) . ?
C7 C8 1.411(7) . ?
C7 P1 1.839(5) . ?
C8 C9 1.401(6) . ?
C8 S1 1.771(5) . ?
C9 C10 1.392(7) . ?
C10 C11 1.361(8) . ?
C11 C12 1.396(7) . ?
C11 C13 1.495(8) . ?
C14 C15 1.366(8) . ?
C14 C19 1.431(7) . ?
C14 P1 1.812(7) . ?
C15 C16 1.395(8) . ?
C16 C17 1.383(8) . ?
C16 C20 1.483(9) . ?
C17 C18 1.366(9) . ?
C18 C19 1.348(8) . ?
C19 S2 1.787(6) . ?
C21 Pd1 2.037(6) . ?
C22 N1 1.360(8) . ?
C22 C23 1.375(9) . ?
C23 C24 1.310(10) . ?
C24 C25 1.401(12) . ?
C24 C27 1.580(11) . ?
C25 C26 1.400(11) . ?
C26 N1 1.326(9) . ?
C27 C28 1.361(17) . ?
C27 C32 1.543(15) . ?
C28 C29 1.429(17) . ?
C29 C30 1.57(3) . ?
C30 C31 1.56(3) . ?
C32 C33 1.26(2) . ?
C33 C34 1.69(2) . ?
C34 C35 1.79(3) . ?
Li1 O1 1.910(8) 6_664 ?
Li1 O4 1.946(9) . ?
Li1 O2 1.959(11) 16_755 ?
Li1 O3 1.964(9) . ?
N1 Pd1 2.105(5) . ?
O1 S1 1.451(3) . ?
O1 Li1 1.910(8) 6_664 ?
O2 S1 1.423(4) . ?
O2 Li1 1.959(11) 11_675 ?
O3 S1 1.446(3) . ?
O4 S2 1.462(4) . ?
O5 S2 1.434(4) . ?
O6 S2 1.436(5) . ?
O6 Pd1 2.189(4) . ?
P1 Pd1 2.2228(17) . ?
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
C6 C1 C2 C3 -2.4(9) . . . . ?
P1 C1 C2 C3 178.7(5) . . . . ?
C1 C2 C3 C4 3.0(10) . . . . ?
C2 C3 C4 C5 -2.8(11) . . . . ?
C3 C4 C5 C6 2.0(11) . . . . ?
C2 C1 C6 C5 1.5(9) . . . . ?
P1 C1 C6 C5 -179.7(4) . . . . ?
C4 C5 C6 C1 -1.3(9) . . . . ?
C12 C7 C8 C9 0.2(8) . . . . ?
P1 C7 C8 C9 -170.7(4) . . . . ?
C12 C7 C8 S1 -179.4(4) . . . . ?
P1 C7 C8 S1 9.7(7) . . . . ?
C7 C8 C9 C10 -1.0(8) . . . . ?
S1 C8 C9 C10 178.7(5) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C9 C10 C11 C12 0.6(10) . . . . ?
C9 C10 C11 C13 -177.2(6) . . . . ?
C10 C11 C12 C7 -1.3(10) . . . . ?
C13 C11 C12 C7 176.4(6) . . . . ?
C8 C7 C12 C11 0.9(9) . . . . ?
P1 C7 C12 C11 172.4(5) . . . . ?
C19 C14 C15 C16 2.5(8) . . . . ?
P1 C14 C15 C16 -170.6(4) . . . . ?
C14 C15 C16 C17 2.2(8) . . . . ?
C14 C15 C16 C20 -175.7(5) . . . . ?
C15 C16 C17 C18 -4.8(8) . . . . ?
C20 C16 C17 C18 173.1(5) . . . . ?
C16 C17 C18 C19 2.7(8) . . . . ?
C17 C18 C19 C14 2.4(8) . . . . ?
C17 C18 C19 S2 -170.5(4) . . . . ?
C15 C14 C19 C18 -4.8(7) . . . . ?
P1 C14 C19 C18 168.2(4) . . . . ?
C15 C14 C19 S2 167.6(4) . . . . ?
P1 C14 C19 S2 -19.4(6) . . . . ?
N1 C22 C23 C24 2.4(11) . . . . ?
C22 C23 C24 C25 0.1(13) . . . . ?
C22 C23 C24 C27 -178.9(8) . . . . ?
C23 C24 C25 C26 -3.6(16) . . . . ?
C27 C24 C25 C26 175.5(10) . . . . ?
C24 C25 C26 N1 4.9(17) . . . . ?
C23 C24 C27 C28 -58.9(15) . . . . ?
C25 C24 C27 C28 122.0(14) . . . . ?
C23 C24 C27 C32 74.5(14) . . . . ?
C25 C24 C27 C32 -104.6(13) . . . . ?
C32 C27 C28 C29 172.8(14) . . . . ?
C24 C27 C28 C29 -59.8(19) . . . . ?
C27 C28 C29 C30 178.5(14) . . . . ?
C28 C29 C30 C31 172(2) . . . . ?
C28 C27 C32 C33 -176(2) . . . . ?
C24 C27 C32 C33 55(3) . . . . ?
C27 C32 C33 C34 -178.9(12) . . . . ?
C32 C33 C34 C35 -179(2) . . . . ?
C25 C26 N1 C22 -2.5(13) . . . . ?
C25 C26 N1 Pd1 174.9(8) . . . . ?
C23 C22 N1 C26 -1.1(10) . . . . ?
C23 C22 N1 Pd1 -178.7(5) . . . . ?
O1 Li1 O3 S1 73.9(7) 6_664 . . . ?
O4 Li1 O3 S1 -168.9(3) . . . . ?
O2 Li1 O3 S1 -49.8(7) 16_755 . . . ?
O1 Li1 O4 S2 155.3(4) 6_664 . . . ?
O2 Li1 O4 S2 -84.6(6) 16_755 . . . ?
O3 Li1 O4 S2 40.5(8) . . . . ?
C15 C14 P1 C1 85.7(5) . . . . ?
C19 C14 P1 C1 -86.9(4) . . . . ?
C15 C14 P1 C7 -22.3(5) . . . . ?
C19 C14 P1 C7 165.1(4) . . . . ?
C15 C14 P1 Pd1 -157.6(4) . . . . ?
C19 C14 P1 Pd1 29.8(5) . . . . ?
C2 C1 P1 C14 146.1(5) . . . . ?
C6 C1 P1 C14 -32.7(5) . . . . ?
C2 C1 P1 C7 -103.2(5) . . . . ?
C6 C1 P1 C7 78.0(5) . . . . ?
C2 C1 P1 Pd1 24.3(5) . . . . ?
C6 C1 P1 Pd1 -154.6(4) . . . . ?
C12 C7 P1 C14 122.5(5) . . . . ?
C8 C7 P1 C14 -66.5(5) . . . . ?
C12 C7 P1 C1 16.6(5) . . . . ?
C8 C7 P1 C1 -172.4(5) . . . . ?
C12 C7 P1 Pd1 -104.1(4) . . . . ?
C8 C7 P1 Pd1 66.9(5) . . . . ?
C26 N1 Pd1 C21 73.4(7) . . . . ?
C22 N1 Pd1 C21 -109.1(5) . . . . ?
C26 N1 Pd1 O6 -102.7(7) . . . . ?
C22 N1 Pd1 O6 74.7(4) . . . . ?
S2 O6 Pd1 N1 -104.9(3) . . . . ?
S2 O6 Pd1 P1 73.7(2) . . . . ?
C14 P1 Pd1 C21 141.5(3) . . . . ?
C1 P1 Pd1 C21 -106.3(3) . . . . ?
C7 P1 Pd1 C21 11.8(3) . . . . ?
C14 P1 Pd1 O6 -42.4(2) . . . . ?
C1 P1 Pd1 O6 69.8(2) . . . . ?
C7 P1 Pd1 O6 -172.1(2) . . . . ?
Li1 O2 S1 O3 -69.3(6) 11_675 . . . ?
Li1 O2 S1 O1 61.9(6) 11_675 . . . ?
Li1 O2 S1 C8 175.1(5) 11_675 . . . ?
Li1 O3 S1 O2 57.0(6) . . . . ?
Li1 O3 S1 O1 -73.6(6) . . . . ?
Li1 O3 S1 C8 172.2(5) . . . . ?
Li1 O1 S1 O2 -64.0(6) 6_664 . . . ?
Li1 O1 S1 O3 66.8(7) 6_664 . . . ?
Li1 O1 S1 C8 -178.0(6) 6_664 . . . ?
C9 C8 S1 O2 -75.3(4) . . . . ?
C7 C8 S1 O2 104.4(5) . . . . ?
C9 C8 S1 O3 164.2(4) . . . . ?
C7 C8 S1 O3 -16.1(5) . . . . ?
C9 C8 S1 O1 43.6(5) . . . . ?
C7 C8 S1 O1 -136.7(5) . . . . ?
Pd1 O6 S2 O5 167.2(2) . . . . ?
Pd1 O6 S2 O4 38.3(3) . . . . ?
Pd1 O6 S2 C19 -76.0(3) . . . . ?
Li1 O4 S2 O5 133.2(5) . . . . ?
Li1 O4 S2 O6 -98.7(6) . . . . ?
Li1 O4 S2 C19 18.0(6) . . . . ?
C18 C19 S2 O5 -25.5(5) . . . . ?
C14 C19 S2 O5 161.9(4) . . . . ?
C18 C19 S2 O6 -146.3(4) . . . . ?
C14 C19 S2 O6 41.0(5) . . . . ?
C18 C19 S2 O4 95.1(4) . . . . ?
C14 C19 S2 O4 -77.5(5) . . . . ?
