#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:47:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178723 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/34/4083417.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_4083417
loop_
_publ_author_name
'Jian, Zhongbao'
'Wucher, Philipp'
'Mecking, Stefan'
_publ_section_title
;
 Heterocycle-Substituted Phosphinesulfonato Palladium(II) Complexes for
 Insertion Copolymerization of Methyl Acrylate
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2879
_journal_paper_doi               10.1021/om500400a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C17 H19 Cl Li O6 P Pd S2'
_chemical_formula_sum            'C17 H19 Cl Li O6 P Pd S2'
_chemical_formula_weight         563.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                98.35
_cell_angle_beta                 95.62
_cell_angle_gamma                93.17
_cell_formula_units_Z            4
_cell_length_a                   12.532
_cell_length_b                   13.562
_cell_length_c                   13.986
_cell_measurement_reflns_used    2899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.20
_cell_volume                     2334.703
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34379
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0387
_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)+(0.0532P)²+1.3877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                8306
_reflns_number_total             10284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500400a_si_002.cif
_cod_data_source_block           1a-LiCl-dmso
_cod_depositor_comments
'Adding full bibliography for 4083417--4083420.cif.'
_cod_original_cell_volume        2334.9
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083417
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1908(3) 0.1967(3) 0.1712(2) 0.0292(7) Uani 1 1 d . . .
C2 C 0.1289(3) 0.2012(2) 0.0820(2) 0.0299(7) Uani 1 1 d . . .
C3 C 0.0297(3) 0.1476(3) 0.0633(3) 0.0410(9) Uani 1 1 d . . .
H3A H -0.0131 0.1495 0.0037 0.049 Uiso 1 1 calc R . .
C4 C -0.0086(4) 0.0911(4) 0.1301(4) 0.0539(12) Uani 1 1 d . . .
H4A H -0.0765 0.0546 0.1157 0.065 Uiso 1 1 calc R . .
C5 C 0.0523(4) 0.0883(4) 0.2170(3) 0.0522(11) Uani 1 1 d . . .
H5A H 0.0261 0.0501 0.2626 0.063 Uiso 1 1 calc R . .
C6 C 0.1514(3) 0.1411(3) 0.2380(3) 0.0391(9) Uani 1 1 d . . .
H6A H 0.1928 0.1395 0.2983 0.047 Uiso 1 1 calc R . .
C7 C 0.0484(3) 0.3017(2) -0.0726(2) 0.0286(7) Uani 1 1 d . . .
C8 C -0.0146(3) 0.2575(3) -0.1535(3) 0.0396(9) Uani 1 1 d . . .
H8A H -0.0016 0.1984 -0.1949 0.048 Uiso 1 1 calc R . .
C9 C -0.1043(3) 0.3173(3) -0.1643(3) 0.0410(9) Uani 1 1 d . . .
H9A H -0.1630 0.3053 -0.2138 0.049 Uiso 1 1 calc R . .
C10 C -0.0894(3) 0.3931(3) -0.0912(3) 0.0390(9) Uani 1 1 d . . .
H10A H -0.1371 0.4447 -0.0806 0.047 Uiso 1 1 calc R . .
C11 C 0.2285(3) 0.1937(3) -0.0980(2) 0.0308(7) Uani 1 1 d . . .
C12 C 0.3259(3) 0.1958(3) -0.1311(3) 0.0356(8) Uani 1 1 d . . .
H12A H 0.3848 0.2434 -0.1085 0.043 Uiso 1 1 calc R . .
C13 C 0.3234(4) 0.1131(3) -0.2065(3) 0.0427(9) Uani 1 1 d . . .
H13A H 0.3804 0.0948 -0.2440 0.051 Uiso 1 1 calc R . .
C14 C 0.2262(4) 0.0661(3) -0.2146(3) 0.0421(9) Uani 1 1 d . . .
H14A H 0.2028 0.0080 -0.2599 0.051 Uiso 1 1 calc R . .
C15 C 0.2603(3) 0.4517(3) -0.0817(3) 0.0367(8) Uani 1 1 d . . .
H15A H 0.3243 0.4383 -0.1152 0.044 Uiso 1 1 calc R . .
H15B H 0.2498 0.5234 -0.0744 0.044 Uiso 1 1 calc R . .
H15C H 0.1973 0.4144 -0.1198 0.044 Uiso 1 1 calc R . .
C19 C -0.1905(3) 0.2880(3) 0.2811(2) 0.0291(7) Uani 1 1 d . . .
C20 C -0.1101(3) 0.3058(3) 0.3609(2) 0.0282(7) Uani 1 1 d . . .
C21 C -0.0129(3) 0.3557(3) 0.3496(3) 0.0347(8) Uani 1 1 d . . .
H21A H 0.0424 0.3674 0.4022 0.042 Uiso 1 1 calc R . .
C22 C 0.0040(3) 0.3886(3) 0.2621(3) 0.0417(9) Uani 1 1 d . . .
H22A H 0.0710 0.4216 0.2550 0.050 Uiso 1 1 calc R . .
C23 C -0.0765(3) 0.3732(3) 0.1859(3) 0.0442(10) Uani 1 1 d . . .
H23A H -0.0656 0.3972 0.1268 0.053 Uiso 1 1 calc R . .
C24 C -0.1732(3) 0.3228(3) 0.1953(3) 0.0384(9) Uani 1 1 d . . .
H24A H -0.2282 0.3121 0.1423 0.046 Uiso 1 1 calc R . .
C25 C 0.0034(3) 0.2826(3) 0.5440(2) 0.0317(7) Uani 1 1 d . . .
C26 C 0.0490(3) 0.3487(3) 0.6202(3) 0.0353(8) Uani 1 1 d . . .
H26A H 0.0193 0.4068 0.6502 0.042 Uiso 1 1 calc R . .
C27 C 0.1521(3) 0.3132(4) 0.6467(3) 0.0455(10) Uani 1 1 d . . .
H27A H 0.2034 0.3425 0.6990 0.055 Uiso 1 1 calc R . .
C28 C 0.1620(4) 0.2310(4) 0.5837(3) 0.0521(11) Uani 1 1 d . . .
H28A H 0.2235 0.1931 0.5834 0.063 Uiso 1 1 calc R . .
C29 C -0.1877(3) 0.3761(3) 0.5368(2) 0.0274(7) Uani 1 1 d . . .
C30 C -0.2081(3) 0.4659(3) 0.5110(2) 0.0302(7) Uani 1 1 d . . .
H30A H -0.1917 0.4893 0.4530 0.036 Uiso 1 1 calc R . .
C31 C -0.2588(3) 0.5190(3) 0.5877(3) 0.0346(8) Uani 1 1 d . . .
H31A H -0.2829 0.5844 0.5910 0.042 Uiso 1 1 calc R . .
C32 C -0.2656(3) 0.4576(3) 0.6542(3) 0.0370(8) Uani 1 1 d . . .
H32A H -0.2957 0.4738 0.7138 0.044 Uiso 1 1 calc R . .
C33 C -0.1541(4) 0.1148(3) 0.6089(3) 0.0481(11) Uani 1 1 d . . .
H33A H -0.0918 0.0744 0.6053 0.058 Uiso 1 1 calc R . .
H33B H -0.2075 0.0833 0.6438 0.058 Uiso 1 1 calc R . .
H33C H -0.1313 0.1819 0.6435 0.058 Uiso 1 1 calc R . .
C34 C -0.301(3) 0.0222(18) -0.006(2) 0.117(11) Uani 0.50 1 d P . 1
H34A H -0.3562 -0.0328 -0.0278 0.140 Uiso 0.50 1 calc PR . 1
H34B H -0.2941 0.0372 0.0653 0.140 Uiso 0.50 1 calc PR . 1
H34C H -0.2322 0.0027 -0.0274 0.140 Uiso 0.50 1 calc PR . 1
C35 C -0.361(3) 0.065(3) -0.1803(17) 0.109(13) Uani 0.50 1 d P . 1
H35A H -0.4074 0.1045 -0.2185 0.130 Uiso 0.50 1 calc PR . 1
H35B H -0.3961 -0.0015 -0.1824 0.130 Uiso 0.50 1 calc PR . 1
H35C H -0.2921 0.0596 -0.2074 0.130 Uiso 0.50 1 calc PR . 1
C36 C -0.3096(17) 0.0301(15) -0.0101(8) 0.050(5) Uani 0.50 1 d P A 2
H36A H -0.3151 0.0514 0.0591 0.060 Uiso 0.50 1 calc PR A 2
H36B H -0.2485 0.0675 -0.0300 0.060 Uiso 0.50 1 calc PR A 2
H36C H -0.2988 -0.0415 -0.0215 0.060 Uiso 0.50 1 calc PR A 2
C37 C -0.379(3) 0.067(3) -0.180(2) 0.125(15) Uani 0.50 1 d P A 2
H37C H -0.3382 0.0111 -0.2064 0.150 Uiso 0.50 1 calc PR A 2
H37B H -0.3353 0.1296 -0.1752 0.150 Uiso 0.50 1 calc PR A 2
H37A H -0.4450 0.0686 -0.2234 0.150 Uiso 0.50 1 calc PR A 2
C38 C 0.4869(5) 0.3572(3) 0.5849(2) 0.0581(15) Uani 1 1 d . . .
C39 C 0.4468(4) 0.4599(3) 0.6388(3) 0.0441(10) Uani 1 1 d . . .
H39A H 0.3753 0.4471 0.6590 0.053 Uiso 1 1 calc R . .
H39B H 0.4434 0.5092 0.5939 0.053 Uiso 1 1 calc R . .
H39C H 0.4974 0.4858 0.6960 0.053 Uiso 1 1 calc R . .
C40 C 0.4935(5) 0.2791(4) 0.6515(3) 0.0623(14) Uani 1 1 d . . .
H40A H 0.5099 0.2155 0.6148 0.075 Uiso 1 1 calc R . .
H40B H 0.4246 0.2707 0.6779 0.075 Uiso 1 1 calc R . .
H40C H 0.5504 0.3005 0.7049 0.075 Uiso 1 1 calc R . .
O1 O 0.3104(2) 0.36400(17) 0.19446(16) 0.0296(5) Uani 1 1 d . . .
O2 O 0.3854(2) 0.20962(19) 0.13016(18) 0.0325(5) Uani 1 1 d . . .
O3 O 0.3542(2) 0.2452(2) 0.30055(17) 0.0343(6) Uani 1 1 d . . .
O4 O 0.0037(2) 0.38674(19) -0.03348(17) 0.0342(6) Uani 1 1 d . . .
O5 O 0.1645(2) 0.11290(19) -0.14879(19) 0.0389(6) Uani 1 1 d . . .
O6 O 0.4637(3) 0.3395(3) 0.4999(2) 0.0505(8) Uani 1 1 d . . .
O7 O 0.4840(3) 0.1019(3) 0.3962(3) 0.0503(8) Uani 1 1 d . . .
H36 H 0.537(5) 0.071(4) 0.403(4) 0.062(17) Uiso 1 1 d . . .
H38 H 0.443(5) 0.084(4) 0.424(4) 0.066(19) Uiso 1 1 d . . .
O8 O -0.2878(2) 0.12741(17) 0.32334(16) 0.0298(5) Uani 1 1 d . . .
O9 O -0.3774(2) 0.28198(18) 0.34759(17) 0.0307(5) Uani 1 1 d . . .
O10 O -0.3625(2) 0.19516(19) 0.18489(17) 0.0355(6) Uani 1 1 d . . .
O11 O 0.0707(2) 0.2091(2) 0.5195(2) 0.0470(7) Uani 1 1 d . . .
O12 O -0.2238(2) 0.36887(19) 0.62514(17) 0.0335(6) Uani 1 1 d . . .
O13 O -0.4411(3) 0.1532(2) -0.03202(19) 0.0471(7) Uani 1 1 d . . .
O14 O -0.4544(2) 0.3644(2) 0.0745(2) 0.0413(7) Uani 1 1 d . . .
H45 H -0.439(4) 0.372(4) 0.025(4) 0.051(15) Uiso 1 1 d . . .
H46 H -0.490(5) 0.413(4) 0.105(4) 0.068(17) Uiso 1 1 d . . .
P1 P 0.17266(7) 0.27656(6) -0.00832(6) 0.02572(18) Uani 1 1 d . . .
P2 P -0.12850(7) 0.26887(6) 0.47929(6) 0.02632(18) Uani 1 1 d . . .
Pd1 Pd 0.28039(2) 0.408521(18) 0.051522(17) 0.02463(7) Uani 1 1 d . . .
Pd2 Pd -0.22012(2) 0.124702(19) 0.472384(17) 0.02814(8) Uani 1 1 d . . .
S1 S 0.32100(7) 0.25802(6) 0.20160(6) 0.02690(17) Uani 1 1 d . . .
S2 S -0.31518(7) 0.21906(6) 0.28481(6) 0.02708(17) Uani 1 1 d . . .
S3 S -0.3382(4) 0.1274(3) -0.0548(3) 0.0895(12) Uani 0.50 1 d P . 1
S4 S -0.4110(5) 0.0498(5) -0.0683(3) 0.1256(18) Uani 0.50 1 d P A 2
Cl1 Cl 0.39156(7) 0.55628(6) 0.11448(6) 0.03184(18) Uani 1 1 d . . .
Cl2 Cl -0.32303(8) -0.02825(7) 0.46689(7) 0.0376(2) Uani 1 1 d . . .
Li1 Li 0.4833(5) 0.2415(5) 0.3878(4) 0.0345(13) Uani 1 1 d . . .
Li2 Li -0.4720(5) 0.2276(5) 0.0896(4) 0.0353(13) 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'
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'
Li Li -0.0003 0.0001 '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
C6 C1 C2 120.2(3) . .
C6 C1 S1 117.5(3) . .
C2 C1 S1 122.3(3) . .
C3 C2 C1 118.0(3) . .
C3 C2 P1 118.9(3) . .
C1 C2 P1 123.0(3) . .
C2 C3 C4 121.4(4) . .
C5 C4 C3 119.9(4) . .
C4 C5 C6 120.2(4) . .
C5 C6 C1 120.3(4) . .
C8 C7 O4 109.4(3) . .
C8 C7 P1 135.6(3) . .
O4 C7 P1 115.0(2) . .
C7 C8 C9 106.6(3) . .
C10 C9 C8 106.6(3) . .
C9 C10 O4 110.9(3) . .
C12 C11 O5 109.7(3) . .
C12 C11 P1 131.4(3) . .
O5 C11 P1 118.8(3) . .
C11 C12 C13 106.6(4) . .
C14 C13 C12 107.0(4) . .
C13 C14 O5 110.8(4) . .
C24 C19 C20 120.0(4) . .
C24 C19 S2 117.5(3) . .
C20 C19 S2 122.5(3) . .
C21 C20 C19 118.4(3) . .
C21 C20 P2 118.4(3) . .
C19 C20 P2 123.1(3) . .
C22 C21 C20 120.8(4) . .
C23 C22 C21 120.0(4) . .
C22 C23 C24 120.1(4) . .
C19 C24 C23 120.6(4) . .
C26 C25 O11 110.9(3) . .
C26 C25 P2 132.2(3) . .
O11 C25 P2 116.7(3) . .
C25 C26 C27 105.7(3) . .
C28 C27 C26 106.9(4) . .
C27 C28 O11 110.4(4) . .
C30 C29 O12 109.8(3) . .
C30 C29 P2 133.7(3) . .
O12 C29 P2 116.5(2) . .
C29 C30 C31 106.9(3) . .
C32 C31 C30 106.0(3) . .
C31 C32 O12 111.2(3) . .
O6 C38 C40 124.4(4) . .
O6 C38 C39 116.0(4) . .
C40 C38 C39 111.3(4) . .
S1 O1 Pd1 119.01(13) . .
S1 O2 Li2 138.3(3) . 1_655
S1 O3 Li1 140.5(3) . .
C10 O4 C7 106.6(3) . .
C14 O5 C11 105.9(3) . .
C38 O6 Li1 141.2(4) . .
S2 O8 Pd2 123.86(14) . .
S2 O9 Li1 125.2(2) . 1_455
S2 O10 Li2 144.8(3) . .
C25 O11 C28 106.0(3) . .
C32 O12 C29 106.2(3) . .
S3 O13 S4 54.4(3) . .
S3 O13 Li2 125.2(3) . .
S4 O13 Li2 137.4(3) . .
C11 P1 C7 102.11(16) . .
C11 P1 C2 106.79(16) . .
C7 P1 C2 103.27(17) . .
C11 P1 Pd1 113.07(13) . .
C7 P1 Pd1 115.22(12) . .
C2 P1 Pd1 115.05(12) . .
C29 P2 C25 101.32(16) . .
C29 P2 C20 100.90(15) . .
C25 P2 C20 104.97(17) . .
C29 P2 Pd2 116.00(12) . .
C25 P2 Pd2 116.92(12) . .
C20 P2 Pd2 114.60(12) . .
C15 Pd1 O1 177.16(13) . .
C15 Pd1 P1 87.57(11) . .
O1 Pd1 P1 94.41(7) . .
C15 Pd1 Cl1 91.07(11) . .
O1 Pd1 Cl1 87.02(7) . .
P1 Pd1 Cl1 177.55(3) . .
C33 Pd2 O8 176.90(15) . .
C33 Pd2 P2 89.64(13) . .
O8 Pd2 P2 92.17(7) . .
C33 Pd2 Cl2 90.34(13) . .
O8 Pd2 Cl2 87.92(7) . .
P2 Pd2 Cl2 178.33(3) . .
O3 S1 O2 114.59(15) . .
O3 S1 O1 110.67(15) . .
O2 S1 O1 112.83(14) . .
O3 S1 C1 106.44(16) . .
O2 S1 C1 104.73(16) . .
O1 S1 C1 106.89(15) . .
O10 S2 O9 114.46(15) . .
O10 S2 O8 110.27(15) . .
O9 S2 O8 112.70(14) . .
O10 S2 C19 105.75(16) . .
O9 S2 C19 106.88(15) . .
O8 S2 C19 106.13(16) . .
O10 S2 Li1 100.23(16) . 1_455
O9 S2 Li1 31.82(16) . 1_455
O8 S2 Li1 94.18(16) . 1_455
C19 S2 Li1 138.50(17) . 1_455
O13 S3 C34 111.3(12) . .
O13 S3 C35 104.1(12) . .
C34 S3 C35 95.7(12) . .
O13 S3 Li2 32.1(2) . .
C34 S3 Li2 103.4(11) . .
C35 S3 Li2 136.1(11) . .
C36 S4 O13 108.7(8) . .
C36 S4 C37 107.4(14) . .
O13 S4 C37 99.7(13) . .
O7 Li1 O3 101.5(3) . .
O7 Li1 O6 121.6(3) . .
O3 Li1 O6 103.6(3) . .
O7 Li1 O9 106.9(3) . 1_655
O3 Li1 O9 119.1(3) . 1_655
O6 Li1 O9 105.2(3) . 1_655
O7 Li1 S2 87.3(2) . 1_655
O3 Li1 S2 113.6(3) . 1_655
O6 Li1 S2 126.9(3) . 1_655
O9 Li1 S2 22.93(11) 1_655 1_655
O14 Li2 O10 110.8(3) . .
O14 Li2 O13 105.5(3) . .
O10 Li2 O13 104.6(3) . .
O14 Li2 O2 105.6(3) . 1_455
O10 Li2 O2 111.5(3) . 1_455
O13 Li2 O2 118.7(4) . 1_455
O14 Li2 S3 103.3(3) . .
O10 Li2 S3 84.6(2) . .
O13 Li2 S3 22.75(16) . .
O2 Li2 S3 138.5(3) 1_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.393(5) .
C1 C2 1.414(5) .
C1 S1 1.773(4) .
C2 C3 1.386(5) .
C2 P1 1.842(4) .
C3 C4 1.395(6) .
C4 C5 1.376(6) .
C5 C6 1.382(6) .
C7 C8 1.356(5) .
C7 O4 1.375(4) .
C7 P1 1.796(4) .
C8 C9 1.432(5) .
C9 C10 1.332(6) .
C10 O4 1.366(4) .
C11 C12 1.348(5) .
C11 O5 1.384(4) .
C11 P1 1.782(4) .
C12 C13 1.421(5) .
C13 C14 1.330(6) .
C14 O5 1.368(4) .
C15 Pd1 2.030(3) .
C19 C24 1.384(5) .
C19 C20 1.412(5) .
C19 S2 1.785(4) .
C20 C21 1.395(5) .
C20 P2 1.830(3) .
C21 C22 1.392(5) .
C22 C23 1.378(6) .
C23 C24 1.386(6) .
C25 C26 1.346(5) .
C25 O11 1.369(4) .
C25 P2 1.791(4) .
C26 C27 1.437(5) .
C27 C28 1.335(6) .
C28 O11 1.374(5) .
C29 C30 1.350(5) .
C29 O12 1.371(4) .
C29 P2 1.791(3) .
C30 C31 1.425(5) .
C31 C32 1.341(5) .
C32 O12 1.363(4) .
C33 Pd2 2.031(4) .
C34 S3 1.74(3) .
C35 S3 1.82(3) .
C36 S4 1.499(19) .
C37 S4 1.70(3) .
C38 O6 1.183(4) .
C38 C40 1.508(6) .
C38 C39 1.614(6) .
O1 S1 1.468(2) .
O1 Pd1 2.175(2) .
O2 S1 1.451(3) .
O2 Li2 1.940(7) 1_655
O3 S1 1.444(2) .
O3 Li1 1.937(7) .
O6 Li1 1.947(7) .
O7 Li1 1.914(7) .
O8 S2 1.469(2) .
O8 Pd2 2.179(2) .
O9 S2 1.448(2) .
O9 Li1 1.959(7) 1_455
O10 S2 1.447(2) .
O10 Li2 1.931(7) .
O13 S3 1.408(5) .
O13 S4 1.502(6) .
O13 Li2 1.934(7) .
O14 Li2 1.900(7) .
P1 Pd1 2.1915(9) .
P2 Pd2 2.1967(10) .
Pd1 Cl1 2.3814(9) .
Pd2 Cl2 2.3686(10) .
S2 Li1 3.035(6) 1_455
S3 Li2 2.977(7) .
Li1 O9 1.959(7) 1_655
Li1 S2 3.035(6) 1_655
Li2 O2 1.941(7) 1_455
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_4
C6 C1 C2 C3 -1.0(5) . .
S1 C1 C2 C3 177.6(3) . .
C6 C1 C2 P1 177.6(3) . .
S1 C1 C2 P1 -3.8(4) . .
C1 C2 C3 C4 0.1(6) . .
P1 C2 C3 C4 -178.5(4) . .
C2 C3 C4 C5 0.5(8) . .
C3 C4 C5 C6 -0.3(8) . .
C4 C5 C6 C1 -0.6(7) . .
C2 C1 C6 C5 1.2(6) . .
S1 C1 C6 C5 -177.4(4) . .
O4 C7 C8 C9 -1.1(5) . .
P1 C7 C8 C9 179.9(3) . .
C7 C8 C9 C10 0.7(5) . .
C8 C9 C10 O4 -0.1(5) . .
O5 C11 C12 C13 0.3(4) . .
P1 C11 C12 C13 -177.0(3) . .
C11 C12 C13 C14 -0.1(4) . .
C12 C13 C14 O5 -0.2(5) . .
C24 C19 C20 C21 -2.1(5) . .
S2 C19 C20 C21 176.6(3) . .
C24 C19 C20 P2 176.5(3) . .
S2 C19 C20 P2 -4.8(4) . .
C19 C20 C21 C22 0.9(5) . .
P2 C20 C21 C22 -177.8(3) . .
C20 C21 C22 C23 1.0(6) . .
C21 C22 C23 C24 -1.7(7) . .
C20 C19 C24 C23 1.5(6) . .
S2 C19 C24 C23 -177.3(3) . .
C22 C23 C24 C19 0.4(7) . .
O11 C25 C26 C27 -1.1(5) . .
P2 C25 C26 C27 172.8(3) . .
C25 C26 C27 C28 1.7(5) . .
C26 C27 C28 O11 -1.7(5) . .
O12 C29 C30 C31 0.6(4) . .
P2 C29 C30 C31 178.9(3) . .
C29 C30 C31 C32 0.0(4) . .
C30 C31 C32 O12 -0.5(5) . .
C9 C10 O4 C7 -0.5(5) . .
C8 C7 O4 C10 1.0(4) . .
P1 C7 O4 C10 -179.7(3) . .
C13 C14 O5 C11 0.3(4) . .
C12 C11 O5 C14 -0.4(4) . .
P1 C11 O5 C14 177.3(3) . .
C40 C38 O6 Li1 -37.1(10) . .
C39 C38 O6 Li1 177.3(5) . .
C26 C25 O11 C28 0.1(5) . .
P2 C25 O11 C28 -174.8(3) . .
C27 C28 O11 C25 1.0(5) . .
C31 C32 O12 C29 0.9(4) . .
C30 C29 O12 C32 -0.9(4) . .
P2 C29 O12 C32 -179.6(3) . .
C12 C11 P1 C7 128.2(4) . .
O5 C11 P1 C7 -48.9(3) . .
C12 C11 P1 C2 -123.8(4) . .
O5 C11 P1 C2 59.2(3) . .
C12 C11 P1 Pd1 3.8(4) . .
O5 C11 P1 Pd1 -173.3(2) . .
C8 C7 P1 C11 18.8(5) . .
O4 C7 P1 C11 -160.2(3) . .
C8 C7 P1 C2 -91.9(4) . .
O4 C7 P1 C2 89.1(3) . .
C8 C7 P1 Pd1 141.8(4) . .
O4 C7 P1 Pd1 -37.2(3) . .
C3 C2 P1 C11 -82.8(3) . .
C1 C2 P1 C11 98.6(3) . .
C3 C2 P1 C7 24.5(3) . .
C1 C2 P1 C7 -154.2(3) . .
C3 C2 P1 Pd1 150.9(3) . .
C1 C2 P1 Pd1 -27.7(3) . .
C30 C29 P2 C25 102.5(4) . .
O12 C29 P2 C25 -79.3(3) . .
C30 C29 P2 C20 -5.4(4) . .
O12 C29 P2 C20 172.9(3) . .
C30 C29 P2 Pd2 -129.8(4) . .
O12 C29 P2 Pd2 48.4(3) . .
C26 C25 P2 C29 4.4(4) . .
O11 C25 P2 C29 178.0(3) . .
C26 C25 P2 C20 109.1(4) . .
O11 C25 P2 C20 -77.3(3) . .
C26 C25 P2 Pd2 -122.7(4) . .
O11 C25 P2 Pd2 50.9(3) . .
C21 C20 P2 C29 91.2(3) . .
C19 C20 P2 C29 -87.4(3) . .
C21 C20 P2 C25 -13.8(3) . .
C19 C20 P2 C25 167.6(3) . .
C21 C20 P2 Pd2 -143.4(3) . .
C19 C20 P2 Pd2 38.0(3) . .
S1 O1 Pd1 C15 -96(3) . .
S1 O1 Pd1 P1 37.99(16) . .
S1 O1 Pd1 Cl1 -144.00(16) . .
C11 P1 Pd1 C15 66.92(17) . .
C7 P1 Pd1 C15 -49.99(17) . .
C2 P1 Pd1 C15 -170.01(17) . .
C11 P1 Pd1 O1 -111.04(14) . .
C7 P1 Pd1 O1 132.04(14) . .
C2 P1 Pd1 O1 12.03(14) . .
C11 P1 Pd1 Cl1 123.2(7) . .
C7 P1 Pd1 Cl1 6.3(8) . .
C2 P1 Pd1 Cl1 -113.7(7) . .
S2 O8 Pd2 C33 -160(3) . .
S2 O8 Pd2 P2 -34.37(18) . .
S2 O8 Pd2 Cl2 143.97(18) . .
C29 P2 Pd2 C33 -84.19(19) . .
C25 P2 Pd2 C33 35.3(2) . .
C20 P2 Pd2 C33 158.76(19) . .
C29 P2 Pd2 O8 98.32(14) . .
C25 P2 Pd2 O8 -142.16(14) . .
C20 P2 Pd2 O8 -18.72(14) . .
C29 P2 Pd2 Cl2 5.2(12) . .
C25 P2 Pd2 Cl2 124.7(11) . .
C20 P2 Pd2 Cl2 -111.8(11) . .
Li1 O3 S1 O2 39.4(4) . .
Li1 O3 S1 O1 -89.5(4) . .
Li1 O3 S1 C1 154.7(4) . .
Li2 O2 S1 O3 -72.3(4) 1_655 .
Li2 O2 S1 O1 55.6(4) 1_655 .
Li2 O2 S1 C1 171.5(3) 1_655 .
Pd1 O1 S1 O3 172.61(15) . .
Pd1 O1 S1 O2 42.7(2) . .
Pd1 O1 S1 C1 -71.88(19) . .
C6 C1 S1 O3 -7.0(3) . .
C2 C1 S1 O3 174.4(3) . .
C6 C1 S1 O2 114.8(3) . .
C2 C1 S1 O2 -63.8(3) . .
C6 C1 S1 O1 -125.3(3) . .
C2 C1 S1 O1 56.1(3) . .
Li2 O10 S2 O9 12.7(5) . .
Li2 O10 S2 O8 141.0(4) . .
Li2 O10 S2 C19 -104.7(5) . .
Li2 O10 S2 Li1 42.7(5) . 1_455
Li1 O9 S2 O10 68.7(3) 1_455 .
Li1 O9 S2 O8 -58.4(3) 1_455 .
Li1 O9 S2 C19 -174.6(3) 1_455 .
Pd2 O8 S2 O10 -177.62(16) . .
Pd2 O8 S2 O9 -48.3(2) . .
Pd2 O8 S2 C19 68.3(2) . .
Pd2 O8 S2 Li1 -75.1(2) . 1_455
C24 C19 S2 O10 13.0(3) . .
C20 C19 S2 O10 -165.7(3) . .
C24 C19 S2 O9 -109.3(3) . .
C20 C19 S2 O9 71.9(3) . .
C24 C19 S2 O8 130.2(3) . .
C20 C19 S2 O8 -48.5(3) . .
C24 C19 S2 Li1 -113.6(3) . 1_455
C20 C19 S2 Li1 67.6(4) . 1_455
S4 O13 S3 C34 -45.9(9) . .
Li2 O13 S3 C34 81.2(10) . .
S4 O13 S3 C35 56.1(11) . .
Li2 O13 S3 C35 -176.8(11) . .
S4 O13 S3 Li2 -127.1(4) . .
S3 O13 S4 C36 48.1(8) . .
Li2 O13 S4 C36 -57.5(10) . .
S3 O13 S4 C37 -64.1(16) . .
Li2 O13 S4 C37 -169.7(16) . .
S1 O3 Li1 O7 -106.6(4) . .
S1 O3 Li1 O6 126.6(3) . .
S1 O3 Li1 O9 10.3(6) . 1_655
S1 O3 Li1 S2 -14.6(5) . 1_655
C38 O6 Li1 O7 37.4(8) . .
C38 O6 Li1 O3 150.3(6) . .
C38 O6 Li1 O9 -84.0(7) . 1_655
C38 O6 Li1 S2 -75.7(7) . 1_655
S2 O10 Li2 O14 57.9(6) . .
S2 O10 Li2 O13 171.2(3) . .
S2 O10 Li2 O2 -59.3(6) . 1_455
S2 O10 Li2 S3 160.1(4) . .
S3 O13 Li2 O14 87.4(4) . .
S4 O13 Li2 O14 160.8(5) . .
S3 O13 Li2 O10 -29.6(5) . .
S4 O13 Li2 O10 43.9(7) . .
S3 O13 Li2 O2 -154.6(3) . 1_455
S4 O13 Li2 O2 -81.2(6) . 1_455
S4 O13 Li2 S3 73.5(5) . .
O13 S3 Li2 O14 -98.5(4) . .
C34 S3 Li2 O14 152.7(10) . .
C35 S3 Li2 O14 -94.0(15) . .
O13 S3 Li2 O10 151.3(5) . .
C34 S3 Li2 O10 42.6(10) . .
C35 S3 Li2 O10 155.8(15) . .
C34 S3 Li2 O13 -108.8(11) . .
C35 S3 Li2 O13 4.5(15) . .
O13 S3 Li2 O2 34.6(4) . 1_455
C34 S3 Li2 O2 -74.2(11) . 1_455
C35 S3 Li2 O2 39.1(16) . 1_455
