#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:32:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179185 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/31/4313160.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_4313160
loop_
_publ_author_name
'U. Anandhi'
'Todd Holbert'
'Dennis Lueng'
'Paul R. Sharp'
_publ_contact_author
;
 Paul R. Sharp
 Department of Chemistry
 University of Missouri
 Columbia, MO  65211
;
_publ_contact_author_email       SharpP@missouri.edu
_publ_contact_author_fax         573-882-2754
_publ_contact_author_phone       573-882-7715
_publ_section_title
;
 Platinum and Palladium Imido and Oxo Complexes with Small Natural Bite
 Angle Diphosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1282
_journal_page_last               1295
_journal_paper_doi               10.1021/ic025987f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C70 H72 Li N5 O4 P4 Pd2'
_chemical_formula_weight         1390.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 100.951(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5079(10)
_cell_length_b                   24.026(2)
_cell_length_c                   13.7686(12)
_cell_measurement_temperature    173(2)
_cell_volume                     3737.5(6)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
 ORTEP (Johnson, 1976), ORTEP 3 for Windows
 L. J. Farrugia, 1997' 
;
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement
;
 SHELXL-97 (Sheldrick, 1997), L. J. Barbour, X-Seed - Graphical Interface to
 SHELX-97 and POV-Ray, 1999
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23641
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).   
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0870
_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)+(0.0631P)²+5.4508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                5099
_reflns_number_total             8434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025987f-2_s1_1.cif
_cod_data_source_block           '[Pd(m-N-2,6-xylyl)(dppma)]2.LiNO3_11_(M=Pd)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Pd1 Pd 0.56834(6) 0.7500 0.03624(5) 0.02406(19) Uani 1 2 d S . .
P1 P 0.65136(14) 0.80518(7) -0.06738(12) 0.0277(4) Uani 1 1 d . . .
O1 O 0.2448(6) 0.7500 -0.0923(5) 0.0474(18) Uani 1 2 d S . .
N1 N 0.7071(6) 0.7500 -0.1195(5) 0.0269(17) Uani 1 2 d SD . .
C1 C 0.7539(10) 0.7500 -0.2126(8) 0.041(3) Uani 1 2 d SD . .
Li1 Li 0.3413(15) 0.7500 0.0483(12) 0.041(4) Uani 1 2 d S . .
Pd2 Pd 0.47644(6) 0.7500 0.22720(5) 0.0279(2) Uani 1 2 d S . .
P2 P 0.45347(16) 0.80516(8) 0.35764(12) 0.0362(4) Uani 1 1 d . . .
O2 O 0.1597(6) 0.7500 0.0344(5) 0.0434(17) Uani 1 2 d S . .
N2 N 0.4654(7) 0.7500 0.4368(5) 0.037(2) Uani 1 2 d SD . .
C2 C 0.4393(12) 0.7500 0.5375(8) 0.061(4) Uani 1 2 d SD . .
O3 O 0.0551(7) 0.7500 -0.1156(6) 0.075(3) Uani 1 2 d S . .
N3 N 0.4739(4) 0.8030(2) 0.1090(4) 0.0248(11) Uani 1 1 d . . .
C3 C 0.5110(6) 0.8581(3) 0.1275(4) 0.0297(14) Uani 1 1 d . . .
N4 N 0.1528(7) 0.7500 -0.0585(6) 0.039(2) Uani 1 2 d S . .
C4 C 0.6251(6) 0.8740(3) 0.1792(5) 0.0405(18) Uani 1 1 d . . .
C5 C 0.6527(7) 0.9298(3) 0.1937(6) 0.051(2) Uani 1 1 d . . .
H5 H 0.7285 0.9399 0.2298 0.061 Uiso 1 1 calc R . .
C6 C 0.5744(9) 0.9707(3) 0.1577(6) 0.059(2) Uani 1 1 d . . .
H6 H 0.5957 1.0088 0.1679 0.070 Uiso 1 1 calc R . .
C7 C 0.4639(8) 0.9563(3) 0.1063(6) 0.050(2) Uani 1 1 d . . .
H7 H 0.4095 0.9847 0.0803 0.060 Uiso 1 1 calc R . .
C8 C 0.4302(6) 0.9009(3) 0.0918(5) 0.0352(16) Uani 1 1 d . . .
C41 C 0.7185(6) 0.8311(3) 0.2206(5) 0.0453(19) Uani 1 1 d . . .
H41C H 0.7299 0.8054 0.1679 0.054 Uiso 1 1 calc R . .
H41B H 0.6926 0.8101 0.2738 0.054 Uiso 1 1 calc R . .
H41A H 0.7934 0.8500 0.2469 0.054 Uiso 1 1 calc R . .
C81 C 0.3089(6) 0.8877(3) 0.0379(6) 0.0472(19) Uani 1 1 d . . .
H81C H 0.2612 0.8740 0.0848 0.057 Uiso 1 1 calc R . .
H81B H 0.3131 0.8589 -0.0119 0.057 Uiso 1 1 calc R . .
H81A H 0.2724 0.9213 0.0052 0.057 Uiso 1 1 calc R . .
C101 C -0.2226(13) 1.0108(6) 0.7596(11) 0.048(4) Uiso 0.50 1 d P . .
C102 C -0.1068(16) 0.9901(7) 0.7602(14) 0.044(4) Uiso 0.50 1 d P . .
C103 C -0.084(2) 0.9338(9) 0.7654(16) 0.056(5) Uiso 0.50 1 d P . .
C104 C -0.050(6) 0.936(3) 0.774(5) 0.26(3) Uiso 0.50 1 d P . .
C105 C 0.048(2) 0.9208(10) 0.7645(17) 0.080(6) Uiso 0.50 1 d P . .
C106 C -0.006(3) 0.9912(14) 0.729(2) 0.137(11) Uiso 0.50 1 d P . .
C107 C 0.072(3) 0.9197(17) 0.673(2) 0.061(8) Uiso 0.50 1 d P . .
C108 C -0.111(3) 0.9928(14) 0.718(2) 0.126(12) Uiso 0.50 1 d P . .
C109 C 0.024(3) 0.8843(13) 0.753(2) 0.116(9) Uiso 0.50 1 d P . .
C110 C 0.048(3) 0.9306(15) 0.646(2) 0.088(11) Uiso 0.50 1 d P . .
C111 C 0.049(3) 0.9021(11) 0.668(2) 0.077(10) Uiso 0.50 1 d P . .
C112 C 0.089(3) 0.9642(16) 0.685(3) 0.133(11) Uiso 0.50 1 d P . .
C113 C 0.074(2) 0.9795(11) 0.627(2) 0.096(8) Uiso 0.50 1 d P . .
C1A C 0.5511(6) 0.8417(3) -0.1647(5) 0.0303(15) Uani 1 1 d . . .
H1A H 0.796(4) 0.7840(17) -0.217(3) 0.019(15) Uiso 1 1 d D . .
C2A C 0.5898(6) 0.8777(3) -0.2305(5) 0.0406(17) Uani 1 1 d . . .
H2A1 H 0.6719 0.8851 -0.2246 0.049 Uiso 1 1 calc R . .
H2A H 0.470(5) 0.783(2) 0.571(3) 0.07(3) Uiso 1 1 d D . .
C3A C 0.5081(7) 0.9030(3) -0.3052(5) 0.0463(19) Uani 1 1 d . . .
H3A H 0.5350 0.9260 -0.3526 0.056 Uiso 1 1 calc R . .
C4A C 0.3908(7) 0.8950(3) -0.3105(5) 0.0424(18) Uani 1 1 d . . .
H4A H 0.3358 0.9148 -0.3583 0.051 Uiso 1 1 calc R . .
C5A C 0.3504(7) 0.8589(3) -0.2481(6) 0.052(2) Uani 1 1 d . . .
H5A H 0.2679 0.8524 -0.2543 0.062 Uiso 1 1 calc R . .
C6A C 0.4311(6) 0.8317(3) -0.1751(5) 0.0412(18) Uani 1 1 d . . .
H6A H 0.4033 0.8061 -0.1321 0.049 Uiso 1 1 calc R . .
C7A C 0.7719(6) 0.8542(3) -0.0315(5) 0.0297(15) Uani 1 1 d . . .
C8A C 0.8890(6) 0.8358(3) -0.0151(5) 0.0420(18) Uani 1 1 d . . .
H8A H 0.9060 0.7980 -0.0270 0.050 Uiso 1 1 calc R . .
C9A C 0.9803(7) 0.8724(3) 0.0184(6) 0.049(2) Uani 1 1 d . . .
H9A H 1.0600 0.8602 0.0263 0.059 Uiso 1 1 calc R . .
C10A C 0.9561(7) 0.9267(3) 0.0406(6) 0.056(2) Uani 1 1 d . . .
H10A H 1.0188 0.9515 0.0657 0.067 Uiso 1 1 calc R . .
C11A C 0.8405(7) 0.9446(3) 0.0260(6) 0.048(2) Uani 1 1 d . . .
H11A H 0.8237 0.9820 0.0410 0.058 Uiso 1 1 calc R . .
C12A C 0.7488(6) 0.9087(3) -0.0102(5) 0.0381(17) Uani 1 1 d . . .
H12A H 0.6693 0.9216 -0.0204 0.046 Uiso 1 1 calc R . .
C1B C 0.5574(6) 0.8569(3) 0.4200(5) 0.0405(18) Uani 1 1 d . . .
H1B H 0.687(4) 0.7500 -0.267(3) 0.07(4) Uiso 1 2 d SD . .
C2B C 0.6612(7) 0.8402(3) 0.4797(6) 0.054(2) Uani 1 1 d . . .
H2B1 H 0.6754 0.8018 0.4931 0.065 Uiso 1 1 calc R . .
H2B H 0.355(4) 0.7500 0.533(4) 0.08(4) Uiso 1 2 d SD . .
C3B C 0.7457(8) 0.8794(4) 0.5205(7) 0.072(3) Uani 1 1 d . . .
H3B H 0.8184 0.8676 0.5599 0.086 Uiso 1 1 calc R . .
C4B C 0.7237(9) 0.9344(4) 0.5038(6) 0.068(3) Uani 1 1 d . . .
H4B H 0.7797 0.9612 0.5341 0.081 Uiso 1 1 calc R . .
C5B C 0.6215(8) 0.9515(4) 0.4436(6) 0.062(2) Uani 1 1 d . . .
H5B H 0.6084 0.9901 0.4308 0.074 Uiso 1 1 calc R . .
C6B C 0.5365(8) 0.9132(3) 0.4009(5) 0.052(2) Uani 1 1 d . . .
H6B H 0.4653 0.9253 0.3595 0.062 Uiso 1 1 calc R . .
C7B C 0.3074(6) 0.8355(3) 0.3547(5) 0.0436(18) Uani 1 1 d . . .
C8B C 0.2179(6) 0.8246(3) 0.2748(5) 0.0449(19) Uani 1 1 d . . .
H8B H 0.2354 0.8051 0.2193 0.054 Uiso 1 1 calc R . .
C9B C 0.1018(7) 0.8419(4) 0.2748(6) 0.057(2) Uani 1 1 d . . .
H9B H 0.0400 0.8328 0.2209 0.069 Uiso 1 1 calc R . .
C10B C 0.0784(8) 0.8719(4) 0.3531(7) 0.071(3) Uani 1 1 d . . .
H10B H 0.0001 0.8846 0.3527 0.086 Uiso 1 1 calc R . .
C11B C 0.1666(8) 0.8841(5) 0.4325(7) 0.087(3) Uani 1 1 d . . .
H11B H 0.1492 0.9047 0.4868 0.105 Uiso 1 1 calc R . .
C12B C 0.2812(7) 0.8661(4) 0.4329(6) 0.069(3) Uani 1 1 d . . .
H12B H 0.3423 0.8748 0.4875 0.082 Uiso 1 1 calc R . .
O1S O -0.0194(13) 0.768(2) -0.3569(16) 0.26(3) Uani 0.50 1 d PD . .
C1S C -0.1098(8) 0.7500 -0.4358(10) 0.053(3) Uani 1 2 d SDU . .
H1S1 H -0.1531 0.7834 -0.4301 0.063 Uiso 1 1 d . . .
C2S C -0.0591(12) 0.7500 -0.5164(11) 0.117(6) Uani 1 2 d SDU . .
H2S1 H -0.0802 0.7832 -0.5527 0.140 Uiso 1 1 d . . .
C3S C 0.0636(14) 0.7500 -0.4860(13) 0.161(8) Uani 1 2 d SDU . .
H3S1 H 0.0994 0.7832 -0.5129 0.193 Uiso 1 1 d . . .
C4S C 0.0903(14) 0.7500 -0.3862(14) 0.163(9) Uani 1 2 d SDU . .
H4S1 H 0.1509 0.7836 -0.3696 0.195 Uiso 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'
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'
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
N3 Pd1 N3 76.6(3) 4_575 . ?
N3 Pd1 P1 170.60(14) 4_575 . ?
N3 Pd1 P1 105.53(14) . . ?
N3 Pd1 P1 105.53(14) 4_575 4_575 ?
N3 Pd1 P1 170.60(14) . 4_575 ?
P1 Pd1 P1 70.91(8) . 4_575 ?
N3 Pd1 Li1 49.4(2) 4_575 . ?
N3 Pd1 Li1 49.4(2) . . ?
P1 Pd1 Li1 125.0(3) . . ?
P1 Pd1 Li1 125.0(3) 4_575 . ?
N3 Pd1 Pd2 43.01(13) 4_575 . ?
N3 Pd1 Pd2 43.01(13) . . ?
P1 Pd1 Pd2 143.32(4) . . ?
P1 Pd1 Pd2 143.32(4) 4_575 . ?
Li1 Pd1 Pd2 55.4(4) . . ?
N1 P1 C7A 107.0(3) . . ?
N1 P1 C1A 107.7(3) . . ?
C7A P1 C1A 103.5(3) . . ?
N1 P1 Pd1 92.7(2) . . ?
C7A P1 Pd1 126.5(2) . . ?
C1A P1 Pd1 117.2(2) . . ?
N1 P1 P1 38.37(19) . 4_575 ?
C7A P1 P1 130.4(2) . 4_575 ?
C1A P1 P1 118.8(2) . 4_575 ?
Pd1 P1 P1 54.55(4) . 4_575 ?
N4 O1 Li1 89.6(7) . . ?
C1 N1 P1 126.6(2) . . ?
C1 N1 P1 126.6(2) . 4_575 ?
P1 N1 P1 103.3(4) . 4_575 ?
O1 Li1 N3 128.2(6) . . ?
O1 Li1 N3 128.2(6) . 4_575 ?
N3 Li1 N3 77.2(6) . 4_575 ?
O1 Li1 O2 63.4(5) . . ?
N3 Li1 O2 134.8(6) . . ?
N3 Li1 O2 134.8(6) 4_575 . ?
O1 Li1 N4 31.3(3) . . ?
N3 Li1 N4 141.0(3) . . ?
N3 Li1 N4 141.0(3) 4_575 . ?
O2 Li1 N4 32.2(3) . . ?
O1 Li1 Pd1 107.8(7) . . ?
N3 Li1 Pd1 49.9(4) . . ?
N3 Li1 Pd1 49.9(4) 4_575 . ?
O2 Li1 Pd1 171.3(8) . . ?
N4 Li1 Pd1 139.1(8) . . ?
O1 Li1 Pd2 177.2(9) . . ?
N3 Li1 Pd2 50.1(4) . . ?
N3 Li1 Pd2 50.1(4) 4_575 . ?
O2 Li1 Pd2 119.4(8) . . ?
N4 Li1 Pd2 151.6(8) . . ?
Pd1 Li1 Pd2 69.3(4) . . ?
N3 Pd2 N3 76.2(3) 4_575 . ?
N3 Pd2 P2 172.30(15) 4_575 . ?
N3 Pd2 P2 106.02(14) . . ?
N3 Pd2 P2 106.02(14) 4_575 4_575 ?
N3 Pd2 P2 172.30(15) . 4_575 ?
P2 Pd2 P2 70.81(10) . 4_575 ?
N3 Pd2 Li1 49.4(3) 4_575 . ?
N3 Pd2 Li1 49.4(3) . . ?
P2 Pd2 Li1 126.5(3) . . ?
P2 Pd2 Li1 126.5(3) 4_575 . ?
N3 Pd2 Pd1 42.79(13) 4_575 . ?
N3 Pd2 Pd1 42.79(13) . . ?
P2 Pd2 Pd1 142.83(5) . . ?
P2 Pd2 Pd1 142.83(5) 4_575 . ?
Li1 Pd2 Pd1 55.3(4) . . ?
N2 P2 C1B 105.2(3) . . ?
N2 P2 C7B 106.7(4) . . ?
C1B P2 C7B 104.9(3) . . ?
N2 P2 Pd2 92.5(2) . . ?
C1B P2 Pd2 127.0(2) . . ?
C7B P2 Pd2 117.2(2) . . ?
N2 P2 P2 38.98(19) . 4_575 ?
C1B P2 P2 133.0(2) . 4_575 ?
C7B P2 P2 113.6(3) . 4_575 ?
Pd2 P2 P2 54.59(5) . 4_575 ?
N4 O2 Li1 87.8(7) . . ?
C2 N2 P2 126.6(3) . 4_575 ?
C2 N2 P2 126.6(3) . . ?
P2 N2 P2 102.0(4) 4_575 . ?
C3 N3 Li1 147.5(5) . . ?
C3 N3 Pd1 120.3(4) . . ?
Li1 N3 Pd1 80.7(5) . . ?
C3 N3 Pd2 118.8(4) . . ?
Li1 N3 Pd2 80.6(4) . . ?
Pd1 N3 Pd2 94.2(2) . . ?
N3 C3 C8 117.9(6) . . ?
N3 C3 C4 124.4(6) . . ?
C8 C3 C4 117.7(6) . . ?
O1 N4 O3 119.9(8) . . ?
O1 N4 O2 119.1(8) . . ?
O3 N4 O2 120.9(8) . . ?
O1 N4 Li1 59.1(6) . . ?
O3 N4 Li1 179.0(8) . . ?
O2 N4 Li1 60.0(6) . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 C41 118.5(7) . . ?
C3 C4 C41 121.8(6) . . ?
C6 C5 C4 122.0(8) . . ?
C5 C6 C7 119.1(7) . . ?
C6 C7 C8 121.4(8) . . ?
C7 C8 C3 120.0(7) . . ?
C7 C8 C81 119.1(7) . . ?
C3 C8 C81 120.9(6) . . ?
C102 C101 C108 21.8(14) . . ?
C108 C102 C106 65(4) . . ?
C108 C102 C103 98(5) . . ?
C106 C102 C103 82(2) . . ?
C108 C102 C104 101(5) . . ?
C106 C102 C104 70(3) . . ?
C103 C102 C104 15(3) . . ?
C108 C102 C101 93(5) . . ?
C106 C102 C101 151(2) . . ?
C103 C102 C101 121.1(18) . . ?
C104 C102 C101 135(3) . . ?
C102 C103 C105 112.2(18) . . ?
C102 C103 C108 21.5(15) . . ?
C105 C103 C108 107(2) . . ?
C102 C103 C109 143(2) . . ?
C105 C103 C109 31.9(11) . . ?
C108 C103 C109 132(2) . . ?
C102 C103 C106 47.4(15) . . ?
C105 C103 C106 66.8(16) . . ?
C108 C103 C106 41.4(15) . . ?
C109 C103 C106 95.6(18) . . ?
C105 C104 C102 131(6) . . ?
C105 C104 C106 80(5) . . ?
C102 C104 C106 51(3) . . ?
C105 C104 C109 36(3) . . ?
C102 C104 C109 159(6) . . ?
C106 C104 C109 111(5) . . ?
C105 C104 C108 121(6) . . ?
C102 C104 C108 20.1(17) . . ?
C106 C104 C108 43(3) . . ?
C109 C104 C108 140(5) . . ?
C109 C105 C104 92(4) . . ?
C109 C105 C107 86(3) . . ?
C104 C105 C107 118(4) . . ?
C109 C105 C111 66(3) . . ?
C104 C105 C111 112(4) . . ?
C107 C105 C111 20.7(19) . . ?
C109 C105 C103 86(3) . . ?
C104 C105 C103 8(4) . . ?
C107 C105 C103 113(2) . . ?
C111 C105 C103 105(2) . . ?
C109 C105 C112 127(3) . . ?
C104 C105 C112 106(4) . . ?
C107 C105 C112 42(2) . . ?
C111 C105 C112 61.2(19) . . ?
C103 C105 C112 106(2) . . ?
C109 C105 C110 91(3) . . ?
C104 C105 C110 104(4) . . ?
C107 C105 C110 15.1(19) . . ?
C111 C105 C110 26.8(15) . . ?
C103 C105 C110 99.2(18) . . ?
C112 C105 C110 36.6(17) . . ?
C109 C105 C106 139(3) . . ?
C104 C105 C106 59(4) . . ?
C107 C105 C106 83(2) . . ?
C111 C105 C106 96(2) . . ?
C103 C105 C106 62.3(16) . . ?
C112 C105 C106 50.3(16) . . ?
C110 C105 C106 70.5(18) . . ?
C108 C106 C102 26.3(19) . . ?
C108 C106 C112 140(4) . . ?
C102 C106 C112 152(3) . . ?
C108 C106 C104 72(4) . . ?
C102 C106 C104 59(3) . . ?
C112 C106 C104 96(4) . . ?
C108 C106 C103 60(2) . . ?
C102 C106 C103 50.5(15) . . ?
C112 C106 C103 103(3) . . ?
C104 C106 C103 12(3) . . ?
C108 C106 C105 110(3) . . ?
C102 C106 C105 100(2) . . ?
C112 C106 C105 58(2) . . ?
C104 C106 C105 41(3) . . ?
C103 C106 C105 50.9(15) . . ?
C108 C106 C113 123(3) . . ?
C102 C106 C113 148(3) . . ?
C112 C106 C113 27.9(17) . . ?
C104 C106 C113 114(4) . . ?
C103 C106 C113 117(2) . . ?
C105 C106 C113 82.6(19) . . ?
C108 C106 C110 111(3) . . ?
C102 C106 C110 124(2) . . ?
C112 C106 C110 29.7(18) . . ?
C104 C106 C110 77(3) . . ?
C103 C106 C110 79.9(18) . . ?
C105 C106 C110 50.4(14) . . ?
C113 C106 C110 37.6(13) . . ?
C112 C107 C105 84(3) . . ?
C112 C107 C113 32(2) . . ?
C105 C107 C113 112(3) . . ?
C112 C107 C109 119(3) . . ?
C105 C107 C109 35.7(15) . . ?
C113 C107 C109 144(3) . . ?
C102 C108 C106 88(5) . . ?
C102 C108 C101 65(5) . . ?
C106 C108 C101 148(3) . . ?
C102 C108 C103 60(4) . . ?
C106 C108 C103 78(3) . . ?
C101 C108 C103 102(2) . . ?
C102 C108 C104 59(5) . . ?
C106 C108 C104 65(3) . . ?
C101 C108 C104 111(4) . . ?
C103 C108 C104 13(3) . . ?
C105 C109 C111 75(3) . . ?
C105 C109 C107 58(3) . . ?
C111 C109 C107 17.2(18) . . ?
C105 C109 C104 51(3) . . ?
C111 C109 C104 97(4) . . ?
C107 C109 C104 89(3) . . ?
C105 C109 C103 62(3) . . ?
C111 C109 C103 98(2) . . ?
C107 C109 C103 93(2) . . ?
C104 C109 C103 12(3) . . ?
C105 C109 C110 60(3) . . ?
C111 C109 C110 17.2(15) . . ?
C107 C109 C110 12.2(15) . . ?
C104 C109 C110 81(3) . . ?
C103 C109 C110 83.5(17) . . ?
C111 C110 C112 122(6) . . ?
C111 C110 C113 163(6) . . ?
C112 C110 C113 44(3) . . ?
C111 C110 C105 58(3) . . ?
C112 C110 C105 71(3) . . ?
C113 C110 C105 113(3) . . ?
C111 C110 C109 32(3) . . ?
C112 C110 C109 100(3) . . ?
C113 C110 C109 142(3) . . ?
C105 C110 C109 29.0(12) . . ?
C111 C110 C106 115(4) . . ?
C112 C110 C106 45(3) . . ?
C113 C110 C106 64(2) . . ?
C105 C110 C106 59.1(16) . . ?
C109 C110 C106 83.0(17) . . ?
C110 C111 C109 131(4) . . ?
C110 C111 C105 95(4) . . ?
C109 C111 C105 39.3(16) . . ?
C110 C111 C112 34(4) . . ?
C109 C111 C112 106(3) . . ?
C105 C111 C112 67(2) . . ?
C110 C111 C113 10(4) . . ?
C109 C111 C113 128(2) . . ?
C105 C111 C113 89.8(19) . . ?
C112 C111 C113 25.2(15) . . ?
C113 C112 C110 82(4) . . ?
C113 C112 C107 105(5) . . ?
C110 C112 C107 27(3) . . ?
C113 C112 C106 99(4) . . ?
C110 C112 C106 105(4) . . ?
C107 C112 C106 112(3) . . ?
C113 C112 C111 105(4) . . ?
C110 C112 C111 24(3) . . ?
C107 C112 C111 7(2) . . ?
C106 C112 C111 105(3) . . ?
C113 C112 C105 148(4) . . ?
C110 C112 C105 72(3) . . ?
C107 C112 C105 55(2) . . ?
C106 C112 C105 72(2) . . ?
C111 C112 C105 52.1(17) . . ?
C112 C113 C110 55(3) . . ?
C112 C113 C107 42(3) . . ?
C110 C113 C107 15(2) . . ?
C112 C113 C106 53(3) . . ?
C110 C113 C106 79(2) . . ?
C107 C113 C106 77.7(19) . . ?
C112 C113 C111 50(3) . . ?
C110 C113 C111 6(2) . . ?
C107 C113 C111 9.3(17) . . ?
C106 C113 C111 78.8(16) . . ?
C6A C1A C2A 118.7(6) . . ?
C6A C1A P1 118.3(5) . . ?
C2A C1A P1 123.0(5) . . ?
C1A C2A C3A 120.0(7) . . ?
C4A C3A C2A 120.2(7) . . ?
C3A C4A C5A 120.9(7) . . ?
C4A C5A C6A 119.5(7) . . ?
C1A C6A C5A 120.5(7) . . ?
C12A C7A C8A 119.0(6) . . ?
C12A C7A P1 120.3(5) . . ?
C8A C7A P1 120.3(5) . . ?
C9A C8A C7A 120.2(7) . . ?
C10A C9A C8A 120.2(7) . . ?
C11A C10A C9A 119.6(7) . . ?
C10A C11A C12A 120.6(7) . . ?
C11A C12A C7A 120.3(7) . . ?
C2B C1B C6B 119.7(7) . . ?
C2B C1B P2 120.1(6) . . ?
C6B C1B P2 119.9(6) . . ?
C1B C2B C3B 120.3(8) . . ?
C4B C3B C2B 119.8(9) . . ?
C3B C4B C5B 120.5(8) . . ?
C4B C5B C6B 120.8(8) . . ?
C5B C6B C1B 118.8(8) . . ?
C12B C7B C8B 118.7(7) . . ?
C12B C7B P2 122.1(6) . . ?
C8B C7B P2 119.0(6) . . ?
C7B C8B C9B 120.8(7) . . ?
C10B C9B C8B 119.2(7) . . ?
C9B C10B C11B 120.8(8) . . ?
C10B C11B C12B 119.7(8) . . ?
C7B C12B C11B 120.7(8) . . ?
O1S O1S C1S 72(2) 4_575 . ?
O1S O1S C4S 72(2) 4_575 . ?
C1S O1S C4S 104(2) . . ?
C2S C1S O1S 105.1(11) . . ?
C2S C1S O1S 105.1(11) . 4_575 ?
O1S C1S O1S 36(4) . 4_575 ?
C1S C2S C3S 109.0(9) . . ?
C4S C3S C2S 109.1(9) . . ?
C3S C4S O1S 103.8(12) . 4_575 ?
C3S C4S O1S 103.8(12) . . ?
O1S C4S O1S 35(4) 4_575 . ?
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 N3 2.053(5) 4_575 ?
Pd1 N3 2.053(5) . ?
Pd1 P1 2.2856(17) . ?
Pd1 P1 2.2856(17) 4_575 ?
Pd1 Li1 2.649(17) . ?
Pd1 Pd2 3.0146(10) . ?
P1 N1 1.691(5) . ?
P1 C7A 1.815(6) . ?
P1 C1A 1.819(7) . ?
P1 P1 2.652(3) 4_575 ?
O1 N4 1.234(10) . ?
O1 Li1 2.041(17) . ?
N1 C1 1.482(12) . ?
N1 P1 1.691(5) 4_575 ?
Li1 N3 2.040(13) . ?
Li1 N3 2.040(13) 4_575 ?
Li1 O2 2.062(18) . ?
Li1 N4 2.378(18) . ?
Li1 Pd2 2.651(16) . ?
Pd2 N3 2.062(5) 4_575 ?
Pd2 N3 2.062(5) . ?
Pd2 P2 2.2875(18) . ?
Pd2 P2 2.2875(18) 4_575 ?
P2 N2 1.705(5) . ?
P2 C1B 1.822(8) . ?
P2 C7B 1.826(7) . ?
P2 P2 2.651(4) 4_575 ?
O2 N4 1.267(10) . ?
N2 C2 1.473(13) . ?
N2 P2 1.705(5) 4_575 ?
O3 N4 1.243(10) . ?
N3 C3 1.402(8) . ?
C3 C8 1.410(9) . ?
C3 C4 1.421(9) . ?
C4 C5 1.385(10) . ?
C4 C41 1.520(10) . ?
C5 C6 1.362(11) . ?
C6 C7 1.377(11) . ?
C7 C8 1.389(10) . ?
C8 C81 1.486(10) . ?
C101 C102 1.42(2) . ?
C101 C108 1.56(4) . ?
C102 C108 0.58(4) . ?
C102 C106 1.31(4) . ?
C102 C103 1.38(3) . ?
C102 C104 1.46(8) . ?
C103 C105 1.55(4) . ?
C103 C108 1.57(4) . ?
C103 C109 1.75(4) . ?
C103 C106 1.77(4) . ?
C104 C105 1.22(7) . ?
C104 C106 1.59(7) . ?
C104 C109 1.56(8) . ?
C104 C108 1.66(8) . ?
C105 C109 0.92(3) . ?
C105 C107 1.35(3) . ?
C105 C111 1.41(4) . ?
C105 C112 1.64(4) . ?
C105 C110 1.65(4) . ?
C105 C106 1.83(4) . ?
C106 C108 1.19(4) . ?
C106 C112 1.49(4) . ?
C106 C113 1.84(4) . ?
C106 C110 2.02(5) . ?
C107 C112 1.09(5) . ?
C107 C113 1.57(5) . ?
C107 C109 1.58(5) . ?
C109 C111 1.33(4) . ?
C109 C110 1.91(4) . ?
C110 C111 0.75(4) . ?
C110 C112 1.03(5) . ?
C110 C113 1.25(4) . ?
C111 C112 1.56(4) . ?
C111 C113 1.98(4) . ?
C112 C113 0.87(4) . ?
C1A C6A 1.382(9) . ?
C1A C2A 1.385(9) . ?
C2A C3A 1.396(9) . ?
C3A C4A 1.352(10) . ?
C4A C5A 1.362(10) . ?
C5A C6A 1.396(10) . ?
C7A C12A 1.380(9) . ?
C7A C8A 1.395(9) . ?
C8A C9A 1.381(10) . ?
C9A C10A 1.379(11) . ?
C10A C11A 1.376(11) . ?
C11A C12A 1.381(9) . ?
C1B C2B 1.374(10) . ?
C1B C6B 1.392(10) . ?
C2B C3B 1.392(11) . ?
C3B C4B 1.357(12) . ?
C4B C5B 1.368(12) . ?
C5B C6B 1.389(11) . ?
C7B C12B 1.383(10) . ?
C7B C8B 1.382(10) . ?
C8B C9B 1.398(10) . ?
C9B C10B 1.367(11) . ?
C10B C11B 1.374(12) . ?
C11B C12B 1.386(11) . ?
O1S O1S 0.88(11) 4_575 ?
O1S C1S 1.42(2) . ?
O1S C4S 1.46(2) . ?
C1S C2S 1.348(15) . ?
C1S O1S 1.42(2) 4_575 ?
C2S C3S 1.394(15) . ?
C3S C4S 1.351(16) . ?
C4S O1S 1.46(2) 4_575 ?
